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BioLiP

PDB CCD ID: CGE
Number of entries in BioLiP: 5
Chemical formula: C16 H16 Cl N O2 S
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
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl
OpenEye OEToolkits 1.7.0COC(=O)[C@H](c1ccccc1Cl)N2CCc3c(ccs3)C2
OpenEye OEToolkits 1.7.0COC(=O)C(c1ccccc1Cl)N2CCc3c(ccs3)C2
ACDLabs 12.01Clc1ccccc1C(N3CCc2sccc2C3)C(=O)OC
CACTVS 3.370COC(=O)[CH](N1CCc2sccc2C1)c3ccccc3Cl
Name:Clopidogrel;
methyl (2S)-(2-chlorophenyl)(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)ethanoate
ChEMBL: CHEMBL1771
DrugBank: DB00758
ZINC: ZINC000034781704
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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