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BioLiP

PDB CCD ID: 55C
Number of entries in BioLiP: 2
Chemical formula: C21 H17 N O3
InChI: InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+
InChIKey: PGFQXGLPJUCTOI-WYMLVPIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=CC(=O)Nc1ccccc1C(=O)O)c2ccc3ccccc3c2
OpenEye OEToolkits 1.9.2C/C(=C\C(=O)Nc1ccccc1C(=O)O)/c2ccc3ccccc3c2
CACTVS 3.385CC(=CC(=O)Nc1ccccc1C(O)=O)c2ccc3ccccc3c2
ACDLabs 12.01c31ccccc1cc(\C(=C\C(Nc2ccccc2C(O)=O)=O)C)cc3
CACTVS 3.385C\C(=C/C(=O)Nc1ccccc1C(O)=O)c2ccc3ccccc3c2
Name:2-{[(2E)-3-(naphthalen-2-yl)but-2-enoyl]amino}benzoic acid;
BIBR 1532
ChEMBL: CHEMBL27323
ZINC: ZINC000013488964
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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