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BioLiP

PDB CCD ID: 7HL
Number of entries in BioLiP: 2
Chemical formula: C21 H16 Cl N O4
InChI: InChI=1S/C21H16ClNO4/c22-16-11-9-14(10-12-16)13-27-18-8-4-7-17(21(25)26)19(18)23-20(24)15-5-2-1-3-6-15/h1-12H,13H2,(H,23,24)(H,25,26)
InChIKey: YSFMDHPNWDFPGO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3c(C(Nc1c(cccc1OCc2ccc(cc2)Cl)C(=O)O)=O)cccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)Nc2c(cccc2OCc3ccc(cc3)Cl)C(=O)O
CACTVS 3.385OC(=O)c1cccc(OCc2ccc(Cl)cc2)c1NC(=O)c3ccccc3
Name:2-[(benzenecarbonyl)amino]-3-[(4-chlorophenyl)methoxy]benzoic acid
ChEMBL: CHEMBL3902813
ZINC: ZINC000146059095
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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