BioLiP

PDB

BioLiP

PDB CCD ID:

0X6

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl2 N4 O2

InChI:

InChI=1S/C17H12Cl2N4O2/c18-12-5-9(8-20)6-13(19)15(12)17(25)22-11-3-4-21-14(7-11)23-16(24)10-1-2-10/h3-7,10H,1-2H2,(H2,21,22,23,24,25)

InChIKey:

RNSIQMSJBYJUOS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Clc1cc(cc(Cl)c1C(=O)Nc2ccnc(NC(=O)C3CC3)c2)C#N
ACDLabs 12.01	O=C(Nc1nccc(c1)NC(=O)c2c(Cl)cc(C#N)cc2Cl)C3CC3
OpenEye OEToolkits 1.7.6	c1cnc(cc1NC(=O)c2c(cc(cc2Cl)C#N)Cl)NC(=O)C3CC3

Name:

2,6-dichloro-4-cyano-N-{2-[(cyclopropylcarbonyl)amino]pyridin-4-yl}benzamide

ChEMBL:

CHEMBL2387124

ZINC:

ZINC000095920928

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).