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Chlorine in PDB 6g1u: Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium

Enzymatic activity of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium

All present enzymatic activity of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium:
3.1.1.7;

Protein crystallography data

The structure of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium, PDB code: 6g1u was solved by N.Coquelle, J.P.Colletier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.72 / 1.79
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.431, 106.600, 150.533, 90.00, 90.00, 90.00
R / Rfree (%) 18 / 21.3

Chlorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 13;

Binding sites:

The binding sites of Chlorine atom in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium (pdb code 6g1u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 13 binding sites of Chlorine where determined in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium, PDB code: 6g1u:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 13 in 6g1u

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Chlorine binding site 1 out of 13 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl607

b:40.6
occ:0.28
 CLA A:E1K607 0.0 40.6 0.3
CAA A:E1K608 1.0 29.1 0.5
CAB A:E1K608 1.4 33.8 0.5
CAH A:E1K607 1.7 35.0 0.3
CAC A:E1K608 2.1 34.6 0.5
CAN A:E1K608 2.4 34.3 0.5
CAI A:E1K607 2.7 33.4 0.3
CAG A:E1K607 2.7 34.9 0.3
CAD A:E1K608 2.9 36.3 0.5
N A:GLY118 3.0 21.9 1.0
CAM A:E1K608 3.0 34.9 0.5
C A:GLY117 3.2 23.9 1.0
CA A:GLY118 3.5 22.8 1.0
O A:GLY117 3.6 22.1 1.0
OE1 A:GLU199 3.7 23.1 1.0
O A:HOH850 3.8 24.7 1.0
CA A:GLY117 3.8 21.4 1.0
O A:HOH717 3.9 34.8 1.0
CAJ A:E1K607 4.0 35.1 0.3
CAF A:E1K607 4.0 36.6 0.3
O A:HOH753 4.1 23.1 1.0
NAE A:E1K608 4.2 35.8 0.5
OH A:TYR130 4.4 20.5 1.0
N A:GLY117 4.4 19.4 1.0
CAL A:E1K608 4.4 36.6 0.5
CAK A:E1K607 4.5 35.5 0.3
O A:HOH892 4.5 26.2 1.0
CB A:SER200 4.6 25.4 1.0
CE3 A:TRP84 4.7 26.4 1.0
CAP A:E1K608 4.7 35.9 0.5
CD A:GLU199 4.7 26.8 1.0
CZ3 A:TRP84 4.8 27.2 1.0
C A:GLY118 4.8 20.5 1.0
O A:HOH767 4.9 32.9 1.0
OG A:SER200 5.0 26.8 1.0

Chlorine binding site 2 out of 13 in 6g1u

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Chlorine binding site 2 out of 13 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl608

b:50.8
occ:0.46
 CLA A:E1K608 0.0 50.8 0.5
CAN A:E1K607 1.4 36.8 0.3
CAA A:E1K607 1.4 38.6 0.3
CAH A:E1K608 1.7 36.9 0.5
CAM A:E1K607 2.7 36.5 0.3
CAI A:E1K608 2.7 38.0 0.5
CAG A:E1K608 2.7 35.4 0.5
CAB A:E1K607 2.9 36.4 0.3
CD2 A:PHE330 3.4 41.1 1.0
CZ2 A:TRP432 3.4 32.5 1.0
CG A:PHE330 3.5 36.9 1.0
CB A:PHE330 3.5 32.0 1.0
CAL A:E1K607 3.6 36.1 0.3
CE2 A:TRP432 3.6 32.6 1.0
NAO A:E1K607 3.6 35.8 0.3
CAD A:E1K607 3.6 37.5 0.3
CAC A:E1K607 3.7 37.1 0.3
NE1 A:TRP432 3.9 32.1 1.0
CH2 A:TRP432 4.0 35.7 1.0
CAJ A:E1K608 4.0 37.2 0.5
CAF A:E1K608 4.0 36.5 0.5
CE2 A:PHE330 4.1 43.2 1.0
CG2 A:ILE439 4.2 25.6 1.0
CD2 A:TRP432 4.2 30.9 1.0
CE A:MET436 4.2 26.1 1.0
CA A:PHE330 4.3 25.7 1.0
CD1 A:PHE330 4.3 42.9 1.0
CAK A:E1K608 4.5 37.4 0.5
CZ3 A:TRP432 4.6 31.2 1.0
CD1 A:TRP432 4.7 28.4 1.0
CE1 A:TYR442 4.7 28.9 1.0
CE3 A:TRP432 4.7 29.9 1.0
CE1 A:TYR334 4.8 32.2 1.0
OH A:TYR442 4.8 31.1 1.0
O A:GLY80 4.8 28.2 1.0
NAE A:E1K607 4.9 37.2 0.3
CG A:TRP432 4.9 31.1 1.0
CZ A:PHE330 4.9 43.8 1.0
CAK A:E1K607 4.9 35.5 0.3
CE1 A:PHE330 4.9 43.7 1.0

Chlorine binding site 3 out of 13 in 6g1u

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Chlorine binding site 3 out of 13 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:35.2
occ:0.49
 CLA A:E1K609 0.0 35.2 0.5
CAB A:E1K609 1.2 38.7 0.5
CAA A:E1K609 1.7 40.8 0.5
CAH A:E1K609 1.7 40.4 0.5
CAC A:E1K609 2.5 39.7 0.5
CAI A:E1K609 2.7 37.0 0.5
CAG A:E1K609 2.7 39.3 0.5
CAN A:E1K609 3.1 37.0 0.5
OD1 A:ASN280 3.4 29.8 1.0
CAD A:E1K609 3.5 38.2 0.5
CAM A:E1K609 3.8 36.5 0.5
CAI A:E1K610 3.9 42.5 0.6
CAJ A:E1K609 4.0 37.0 0.5
CAF A:E1K609 4.0 38.4 0.5
CAJ A:E1K610 4.2 41.2 0.6
O A:HOH981 4.3 32.0 1.0
CB A:TRP279 4.3 30.4 1.0
CAK A:E1K609 4.5 36.4 0.5
CAH A:E1K610 4.5 39.6 0.6
CG A:ASN280 4.5 30.0 1.0
C A:TRP279 4.7 28.5 1.0
NAE A:E1K609 4.8 36.8 0.5
N A:ASN280 4.8 26.2 1.0
O A:TRP279 4.8 28.7 1.0
CA A:ASN280 4.9 29.4 1.0
CLA A:E1K610 4.9 58.9 0.6

Chlorine binding site 4 out of 13 in 6g1u

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Chlorine binding site 4 out of 13 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl609

b:51.6
occ:0.51
 CLA A:E1K609 0.0 51.6 0.5
CAB A:E1K609 1.3 41.5 0.5
CAA A:E1K609 1.7 40.3 0.5
CAH A:E1K609 1.8 40.4 0.5
CAC A:E1K609 2.5 37.9 0.5
CAG A:E1K609 2.7 39.0 0.5
CAI A:E1K609 2.8 40.8 0.5
CAN A:E1K609 3.1 40.6 0.5
O A:HOH980 3.5 41.5 1.0
CAD A:E1K609 3.5 38.4 0.5
CAA A:E1K610 3.6 41.9 0.6
CAM A:E1K609 3.7 39.3 0.5
O A:HOH1123 3.9 41.0 1.0
O A:HOH769 4.0 37.0 1.0
CAF A:E1K609 4.0 38.0 0.5
CAJ A:E1K609 4.0 37.3 0.5
CAB A:E1K610 4.1 40.5 0.6
OH A:TYR121 4.1 31.9 1.0
CD2 A:TYR334 4.3 28.3 1.0
CE2 A:TYR70 4.3 33.5 1.0
CAC A:E1K610 4.3 39.7 0.6
CZ2 A:TRP279 4.4 29.0 1.0
CH2 A:TRP279 4.5 32.8 1.0
CAK A:E1K609 4.5 38.6 0.5
OH A:TYR70 4.7 42.2 1.0
NAE A:E1K609 4.8 37.2 0.5
CZ A:TYR70 4.8 30.1 1.0
CAN A:E1K610 4.8 40.2 0.6
CZ A:TYR121 4.9 32.9 1.0
CE2 A:TYR334 5.0 28.8 1.0

Chlorine binding site 5 out of 13 in 6g1u

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Chlorine binding site 5 out of 13 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl610

b:58.9
occ:0.62
 CLA A:E1K610 0.0 58.9 0.6
CAH A:E1K610 1.7 39.6 0.6
CAG A:E1K610 2.7 41.4 0.6
CAI A:E1K610 2.7 42.5 0.6
OD2 A:ASP285 3.4 54.7 1.0
CAA A:E1K609 3.8 40.8 0.5
CAI A:E1K609 3.9 37.0 0.5
CAF A:E1K610 4.0 39.4 0.6
CAJ A:E1K610 4.0 41.2 0.6
CAN A:E1K609 4.0 37.0 0.5
CG A:ASP285 4.3 48.0 1.0
CAJ A:E1K609 4.3 37.0 0.5
CAK A:E1K610 4.5 38.6 0.6
CAH A:E1K609 4.6 40.4 0.5
OD1 A:ASP285 4.8 54.7 1.0
CAM A:E1K609 4.8 36.5 0.5
CLA A:E1K609 4.9 35.2 0.5

Chlorine binding site 6 out of 13 in 6g1u

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Chlorine binding site 6 out of 13 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl611

b:51.1
occ:1.00
 N A:THR497 3.5 30.0 1.0
OG1 A:THR497 3.5 40.2 1.0
O A:HOH982 3.5 37.5 1.0
O A:HOH1174 3.7 36.2 1.0
CG2 A:THR412 3.9 28.4 1.0
O A:HOH827 4.0 48.1 1.0
CA A:THR496 4.0 29.7 1.0
CB A:THR496 4.0 31.9 1.0
O A:HOH859 4.1 33.9 1.0
CB A:THR497 4.1 34.4 1.0
O A:THR412 4.1 27.0 1.0
O A:HOH934 4.3 28.0 1.0
C A:THR496 4.3 28.4 1.0
CA A:THR497 4.4 34.4 1.0
CG2 A:THR496 4.5 30.2 1.0
O A:HOH810 4.8 25.4 1.0
O A:HOH1109 4.9 43.1 1.0
C A:THR412 5.0 26.8 1.0

Chlorine binding site 7 out of 13 in 6g1u

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Chlorine binding site 7 out of 13 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl612

b:54.0
occ:1.00
 O A:HOH1194 3.1 52.6 1.0
O A:LYS269 3.3 27.1 1.0
NH2 A:ARG44 3.7 25.5 1.0
CA A:LYS270 3.9 29.1 1.0
C A:LYS269 4.0 32.4 1.0
N A:LYS270 4.2 28.8 1.0
O A:GLU268 4.3 32.5 1.0
O A:HOH887 4.3 29.6 1.0
CD A:PRO271 4.3 27.1 1.0
O A:ARG267 4.5 29.6 1.0
CG A:LYS270 4.6 35.2 1.0
CZ A:ARG44 4.6 27.1 1.0
C A:GLU268 4.7 31.3 1.0
O A:HOH840 4.7 34.0 1.0
CB A:LYS270 4.8 34.3 1.0
NH1 A:ARG44 4.8 25.8 1.0
C A:LYS270 4.8 27.7 1.0
N A:PRO271 4.9 26.7 1.0
O A:HOH942 4.9 29.3 1.0

Chlorine binding site 8 out of 13 in 6g1u

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Chlorine binding site 8 out of 13 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl605

b:40.1
occ:0.31
 CLA B:E1K605 0.0 40.1 0.3
CAA B:E1K606 0.9 29.0 0.4
CAB B:E1K606 1.4 32.8 0.4
CAH B:E1K605 1.7 34.4 0.3
CAC B:E1K606 2.1 32.4 0.4
CAN B:E1K606 2.2 33.6 0.4
CAG B:E1K605 2.7 33.5 0.3
CAI B:E1K605 2.7 31.3 0.3
CAD B:E1K606 2.9 34.0 0.4
CAM B:E1K606 2.9 33.9 0.4
N B:GLY118 3.1 23.7 1.0
C B:GLY117 3.3 25.7 1.0
CA B:GLY118 3.4 23.6 1.0
O B:GLY117 3.6 23.7 1.0
O B:HOH732 3.7 34.7 1.0
O B:HOH855 3.8 24.8 1.0
OE1 B:GLU199 3.8 21.2 1.0
CA B:GLY117 3.9 21.3 1.0
CAJ B:E1K605 3.9 32.9 0.3
CAF B:E1K605 3.9 34.3 0.3
O B:HOH746 4.1 22.2 1.0
NAE B:E1K606 4.2 34.0 0.4
O B:HOH1001 4.2 24.1 1.0
CAL B:E1K606 4.3 35.5 0.4
CAK B:E1K605 4.4 33.9 0.3
OH B:TYR130 4.5 19.6 1.0
N B:GLY117 4.5 18.7 1.0
CB B:SER200 4.7 24.7 1.0
CE3 B:TRP84 4.7 25.0 1.0
C B:GLY118 4.7 22.9 1.0
CAP B:E1K606 4.7 35.6 0.4
O B:HOH758 4.8 32.5 1.0
CZ3 B:TRP84 4.8 26.3 1.0
CD B:GLU199 4.9 25.0 1.0
NAO B:E1K606 5.0 36.8 0.4

Chlorine binding site 9 out of 13 in 6g1u

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Chlorine binding site 9 out of 13 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl606

b:50.8
occ:0.43
 CLA B:E1K606 0.0 50.8 0.4
CAN B:E1K605 1.3 34.4 0.3
CAA B:E1K605 1.4 36.2 0.3
CAH B:E1K606 1.7 33.8 0.4
CAM B:E1K605 2.7 35.2 0.3
CAI B:E1K606 2.7 36.4 0.4
CAG B:E1K606 2.7 34.6 0.4
CAB B:E1K605 2.8 34.7 0.3
CD2 B:PHE330 3.0 40.0 1.0
CZ2 B:TRP432 3.3 29.8 1.0
CE2 B:TRP432 3.5 29.4 1.0
CG B:PHE330 3.5 32.1 1.0
CAD B:E1K605 3.5 36.1 0.3
CAL B:E1K605 3.6 34.9 0.3
NAO B:E1K605 3.6 36.3 0.3
CAC B:E1K605 3.6 35.9 0.3
CB B:PHE330 3.7 31.1 1.0
CE2 B:PHE330 3.7 43.8 1.0
NE1 B:TRP432 3.8 28.4 1.0
CH2 B:TRP432 3.9 33.2 1.0
CAJ B:E1K606 4.0 36.5 0.4
CAF B:E1K606 4.0 35.6 0.4
CD2 B:TRP432 4.2 28.9 1.0
CG2 B:ILE439 4.3 25.3 1.0
CE B:MET436 4.3 26.6 1.0
CA B:PHE330 4.5 24.5 1.0
CAK B:E1K606 4.5 36.1 0.4
CD1 B:PHE330 4.5 44.2 1.0
CZ3 B:TRP432 4.5 28.0 1.0
CD1 B:TRP432 4.6 28.0 1.0
CE1 B:TYR442 4.6 28.8 1.0
O B:GLY80 4.7 27.4 1.0
CE3 B:TRP432 4.7 23.1 1.0
CZ B:PHE330 4.7 43.4 1.0
OH B:TYR442 4.7 28.5 1.0
CE1 B:TYR334 4.8 30.2 1.0
CG B:TRP432 4.8 28.6 1.0
NAE B:E1K605 4.8 36.1 0.3
CAK B:E1K605 4.9 33.9 0.3
NE1 B:TRP84 4.9 25.0 1.0

Chlorine binding site 10 out of 13 in 6g1u

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Chlorine binding site 10 out of 13 in the Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Crystal Structure of Torpedo Californica Acetylcholinesterase in Complex with 9-Amino-6-Chloro-1,2,3,4-Tetrahydro-10-Methylacridin-10- Ium within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl607

b:43.5
occ:0.57
 CLA B:E1K607 0.0 43.5 0.6
CAB B:E1K607 1.1 40.1 0.4
CAH B:E1K607 1.7 40.8 0.6
CAA B:E1K607 1.7 41.6 0.4
CAC B:E1K607 2.5 41.5 0.4
CAI B:E1K607 2.7 38.5 0.6
CAG B:E1K607 2.7 41.0 0.6
CAN B:E1K607 3.0 39.0 0.4
OD1 B:ASN280 3.2 36.6 1.0
CAD B:E1K607 3.5 39.1 0.4
CAM B:E1K607 3.7 40.1 0.4
CAJ B:E1K607 4.0 39.6 0.6
CAF B:E1K607 4.0 39.0 0.6
O B:HOH1035 4.2 35.8 1.0
CAP B:E1K608 4.2 40.1 0.7
CB B:TRP279 4.3 31.9 1.0
CG B:ASN280 4.4 35.4 1.0
CAK B:E1K607 4.5 39.1 0.6
C B:TRP279 4.6 33.6 1.0
O B:TRP279 4.7 31.9 1.0
N B:ASN280 4.7 29.3 1.0
CA B:ASN280 4.8 31.5 1.0
NAE B:E1K607 4.8 39.6 0.4
CAC B:E1K608 4.9 38.9 0.7

Reference:

C.Galdeano, N.Coquelle, M.Cieslikiewicz-Bouet, M.Bartolini, B.Perez, M.V.Clos, I.Silman, L.Jean, J.P.Colletier, P.Y.Renard, D.Munoz-Torrero. Increasing Polarity in Tacrine and Huprine Derivatives: Potent Anticholinesterase Agents For the Treatment of Myasthenia Gravis. Molecules V. 23 2018.
ISSN: ESSN 1420-3049
PubMed: 29534488
DOI: 10.3390/MOLECULES23030634
Page generated: Sat Jul 27 23:40:38 2024

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