BioLiP

PDB

BioLiP

PDB CCD ID:

CJH

Number of entries in BioLiP:

Chemical formula:

C19 H18 N2 O3

InChI:

InChI=1S/C19H18N2O3/c1-3-24-17-6-4-5-15(11-17)14-7-9-16(10-8-14)21-19(23)18(12-20)13(2)22/h4-11,22H,3H2,1-2H3,(H,21,23)/b18-13-

InChIKey:

RPILZQUCBKIPAZ-AQTBWJFISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCOc1cccc(c1)c2ccc(cc2)NC(=O)C(=C(C)O)C#N
CACTVS 3.341	CCOc1cccc(c1)c2ccc(NC(=O)C(C#N)=C(C)O)cc2
CACTVS 3.341	CCOc1cccc(c1)c2ccc(NC(=O)\C(C#N)=C(\C)O)cc2
OpenEye OEToolkits 1.5.0	CCOc1cccc(c1)c2ccc(cc2)NC(=O)/C(=C(/C)\O)/C#N
ACDLabs 10.04	N#C\C(=C(\O)C)C(=O)Nc2ccc(c1cc(OCC)ccc1)cc2

Name:

(2Z)-2-cyano-N-(3'-ethoxybiphenyl-4-yl)-3-hydroxybut-2-enamide

ChEMBL:

CHEMBL483995

DrugBank:

DB07561

ZINC:

ZINC000100035648

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).