BioLiP

PDB

BioLiP

PDB CCD ID:

MD7

Number of entries in BioLiP:

Chemical formula:

C19 H16 N2 O2

InChI:

InChI=1S/C19H16N2O2/c20-12-17(18(22)15-6-7-15)19(23)21-16-10-8-14(9-11-16)13-4-2-1-3-5-13/h1-5,8-11,15,22H,6-7H2,(H,21,23)/b18-17-

InChIKey:

CAGGGMPTWTUYHZ-ZCXUNETKSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(C(\C#N)=C(/O)C1CC1)Nc3ccc(c2ccccc2)cc3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2ccc(cc2)NC(=O)C(=C(C3CC3)O)C#N
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2ccc(cc2)NC(=O)/C(=C(/C3CC3)\O)/C#N
CACTVS 3.341	OC(C1CC1)=C(C#N)C(=O)Nc2ccc(cc2)c3ccccc3
CACTVS 3.341	OC(/C1CC1)=C(/C#N)C(=O)Nc2ccc(cc2)c3ccccc3

Name:

(2Z)-N-biphenyl-4-yl-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enamide;
N-(Biphenyl-4-yl)-2-cyano-3-cyclopropyl-3-hydroxyacrylamide

ChEMBL:

CHEMBL142996

DrugBank:

DB08169

ZINC:

ZINC000100036435

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).