BioLiP

PDB

BioLiP

PDB CCD ID:

MDY

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl N2 O3

InChI:

InChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-

InChIKey:

YUDQXOMZBLEWBH-KAMYIIQDSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccccc1c2ccc(NC(=O)\C(C#N)=C(\C)O)c(Cl)c2
ACDLabs 10.04	Clc1cc(ccc1NC(=O)C(/C#N)=C(\O)C)c2ccccc2OC
OpenEye OEToolkits 1.5.0	CC(=C(C#N)C(=O)Nc1ccc(cc1Cl)c2ccccc2OC)O
OpenEye OEToolkits 1.5.0	C/C(=C(\C#N)/C(=O)Nc1ccc(cc1Cl)c2ccccc2OC)/O
CACTVS 3.341	COc1ccccc1c2ccc(NC(=O)C(C#N)=C(C)O)c(Cl)c2

Name:

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

ChEMBL:

CHEMBL483161

DrugBank:

DB08172

ZINC:

ZINC000100036440

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).