BioLiP

PDB

BioLiP

PDB CCD ID:

A1IXL

Number of entries in BioLiP:

Chemical formula:

C27 H28 Cl2 N6 O2

InChI:

InChI=1S/C27H28Cl2N6O2/c28-21-6-3-7-23(25(21)29)34-15-13-33(14-16-34)12-2-1-11-31-26(36)35-24-17-19(20-5-4-10-30-18-20)8-9-22(24)32-27(35)37/h3-10,17-18H,1-2,11-16H2,(H,31,36)(H,32,37)

InChIKey:

VELXFGYVMVTLMF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cccc(N2CCN(CCCCNC(=O)N3C(=O)Nc4ccc(cc34)c5cccnc5)CC2)c1Cl
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCNC(=O)N3c4cc(ccc4NC3=O)c5cccnc5

Name:

~{N}-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butyl]-2-oxidanylidene-6-pyridin-3-yl-3~{H}-benzimidazole-1-carboxamide

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).