BioLiP

PDB

BioLiP

PDB CCD ID:

CIH

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl2 N2 O2

InChI:

InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-

InChIKey:

DDSLONVJHZPSBB-UVTDQMKNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=C(C#N)C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl)O
CACTVS 3.341	CC(O)=C(C#N)C(=O)Nc1ccc(c(Cl)c1)c2ccccc2Cl
ACDLabs 10.04	Clc2cc(ccc2c1c(Cl)cccc1)NC(=O)C(/C#N)=C(\O)C
OpenEye OEToolkits 1.5.0	C/C(=C(\C#N)/C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl)/O
CACTVS 3.341	C/C(O)=C(C#N)/C(=O)Nc1ccc(c(Cl)c1)c2ccccc2Cl

Name:

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

ChEMBL:

CHEMBL484780

DrugBank:

DB07559

ZINC:

ZINC000100035641

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).