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BioLiP

PDB CCD ID: KOI
Number of entries in BioLiP: 1
Chemical formula: C13 H11 Cl N2 O
InChI: InChI=1S/C13H11ClN2O/c14-11-4-1-3-10(7-11)8-13(17)16-12-5-2-6-15-9-12/h1-7,9H,8H2,(H,16,17)
InChIKey: JXVSAHMJMLDNGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)CC(=O)Nc2cccnc2
CACTVS 3.385Clc1cccc(CC(=O)Nc2cccnc2)c1
ACDLabs 12.01O=C(Nc1cccnc1)Cc1cccc(Cl)c1
Name:2-(3-chlorophenyl)-N-(pyridin-3-yl)acetamide
ChEMBL: CHEMBL4745997
ZINC: ZINC000067797067
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)(download the PDF file).
  • 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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