Chemical Components in the PDB

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CGE : Summary

Code

CGE

One-letter code

X

Molecule name

Clopidogrel

Synonyms

methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate
OpenEye OEToolkits 1.7.0 methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanoate

Formula

C16 H16 Cl N O2 S

Formal charge

0

Molecular weight

321.822 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccccc1C(N3CCc2sccc2C3)C(=O)OC
SMILES CACTVS 3.370 COC(=O)[CH](N1CCc2sccc2C1)c3ccccc3Cl
SMILES OpenEye OEToolkits 1.7.0 COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2
Canonical SMILES CACTVS 3.370 COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl
Canonical SMILES OpenEye OEToolkits 1.7.0 COC(=O)[C@H](c1ccccc1Cl)N2CCc3c(ccs3)C2

IUPAC InChI

InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1

IUPAC InChI key

GKTWGGQPFAXNFI-HNNXBMFYSA-N
CGE

wwPDB Information

Atom count

37 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2010-04-07

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned