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BioLiP Library

PDB CCD ID: 67W
Number of entries in BioLiP: 2
Chemical formula: C18 H15 N3 O3
InChI: InChI=1S/C18H15N3O3/c22-17(23)11-13-3-1-2-4-15(13)18(24)20-14-7-5-12(6-8-14)16-9-10-19-21-16/h1-10H,11H2,(H,19,21)(H,20,24)(H,22,23)
InChIKey: YSSZUZAPGNXUSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)Cc1ccccc1C(=O)Nc2ccc(cc2)c3cc[nH]n3
ACDLabs 12.01n3ccc(c1ccc(cc1)NC(c2ccccc2CC(O)=O)=O)n3
OpenEye OEToolkits 2.0.4c1ccc(c(c1)CC(=O)O)C(=O)Nc2ccc(cc2)c3cc[nH]n3
Name:(2-{[4-(1H-pyrazol-3-yl)phenyl]carbamoyl}phenyl)acetic acid
ChEMBL: CHEMBL3794152
ZINC: ZINC000584904958

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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