BioLiP

PDB

BioLiP

PDB CCD ID:

55C

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(=CC(=O)Nc1ccccc1C(=O)O)c2ccc3ccccc3c2
OpenEye OEToolkits 1.9.2	C/C(=C\C(=O)Nc1ccccc1C(=O)O)/c2ccc3ccccc3c2
CACTVS 3.385	CC(=CC(=O)Nc1ccccc1C(O)=O)c2ccc3ccccc3c2
ACDLabs 12.01	c31ccccc1cc(\C(=C\C(Nc2ccccc2C(O)=O)=O)C)cc3
CACTVS 3.385	C\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, Lydia 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).