BioLiP

PDB

BioLiP

PDB CCD ID:

PH7

Number of entries in BioLiP:

Chemical formula:

C22 H16 Br N O4

InChI:

InChI=1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14-

InChIKey:

WLPJLQNKCJWAFL-RGEXLXHISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(=O)N/C(=C\c2ccc(cc2)Oc3ccccc3Br)/C(=O)O
ACDLabs 10.04	Brc3ccccc3Oc2ccc(/C=C(/C(=O)O)NC(=O)c1ccccc1)cc2
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C(=O)NC(=Cc2ccc(cc2)Oc3ccccc3Br)C(=O)O
CACTVS 3.341	OC(=O)C(/NC(=O)c1ccccc1)=C/c2ccc(Oc3ccccc3Br)cc2
CACTVS 3.341	OC(=O)C(NC(=O)c1ccccc1)=Cc2ccc(Oc3ccccc3Br)cc2

Name:

(2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PROPENOIC ACID

ChEMBL:

CHEMBL188442

DrugBank:

DB01720

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).