BioLiP

PDB

BioLiP

PDB CCD ID:

A1IWO

Number of entries in BioLiP:

Chemical formula:

C15 H14 Cl N5 O

InChI:

InChI=1S/C15H14ClN5O/c16-11-8-18-15(20-14(11)22-10-5-6-17-7-10)21-9-19-12-3-1-2-4-13(12)21/h1-4,8-10,17H,5-7H2

InChIKey:

RTLRGXRMFWELCG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1cnc(nc1O[CH]2CCNC2)n3cnc4ccccc34
CACTVS 3.385	Clc1cnc(nc1O[C@@H]2CCNC2)n3cnc4ccccc34
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)ncn2c3ncc(c(n3)OC4CCNC4)Cl
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)ncn2c3ncc(c(n3)O[C@@H]4CCNC4)Cl

Name:

1-[5-chloranyl-4-[(3~{R})-pyrrolidin-3-yl]oxy-pyrimidin-2-yl]benzimidazole

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).