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BioLiP

PDB CCD ID: 1E7
Number of entries in BioLiP: 8
Chemical formula: C15 H13 Cl N2 O4 S
InChI: InChI=1S/C15H13ClN2O4S/c1-22-12-4-3-10(16)6-11(12)18-13(19)8-23-14-5-2-9(7-17-14)15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
InChIKey: XMYZLTXLDRMRAM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(c(OC)cc1)NC(=O)CSc2ncc(cc2)C(=O)O
OpenEye OEToolkits 1.7.6COc1ccc(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl
CACTVS 3.370COc1ccc(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O
Name:6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
ChEMBL: CHEMBL2316891
ZINC: ZINC000006811569
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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