BioLiP

PDB

BioLiP

PDB CCD ID:

A1IXM

Number of entries in BioLiP:

Chemical formula:

C26 H26 Cl2 N6 O2

InChI:

InChI=1S/C26H26Cl2N6O2/c27-20-5-1-6-22(24(20)28)33-14-12-32(13-15-33)11-3-10-30-25(35)34-23-16-18(19-4-2-9-29-17-19)7-8-21(23)31-26(34)36/h1-2,4-9,16-17H,3,10-15H2,(H,30,35)(H,31,36)

InChIKey:

QSLKMFIYZMLKJC-UHFFFAOYSA-N

SMILES:

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

Name:

~{N}-[3-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]propyl]-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).