BioLiP

PDB

BioLiP

PDB CCD ID:

087

Number of entries in BioLiP:

Chemical formula:

C17 H18 Cl3 N5 O2

InChI:

InChI=1S/C17H18Cl3N5O2/c1-8-13(19)14(20)15(22-8)17(27)23-10-2-4-25(5-3-10)12-7-9(16(21)26)6-11(18)24-12/h6-7,10,22H,2-5H2,1H3,(H2,21,26)(H,23,27)

InChIKey:

DDZQOAWVENUEIU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1[nH]c(C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C(N)=O)c(Cl)c1Cl
ACDLabs 12.01	Clc1c(Cl)c(nc1C(=O)NC3CCN(c2nc(Cl)cc(C(=O)N)c2)CC3)C
OpenEye OEToolkits 1.7.2	Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2)c3cc(cc(n3)Cl)C(=O)N)Cl)Cl

Name:

2-chloro-6-(4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}piperidin-1-yl)pyridine-4-carboxamide

ChEMBL:

CHEMBL1923431

ZINC:

ZINC000073170231

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).