BioLiP

PDB

BioLiP

PDB CCD ID:

1VN

Number of entries in BioLiP:

Chemical formula:

C20 H16 Cl N7 S

InChI:

InChI=1S/C20H16ClN7S/c1-9-5-14-16(6-10(9)2)28(18(25-14)19-24-3-4-29-19)15-8-13-11(7-12(15)21)17(22)27-20(23)26-13/h3-8H,1-2H3,(H4,22,23,26,27)

InChIKey:

WSVACSSBUCFLCD-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc2nc(n(c3cc4nc(N)nc(N)c4cc3Cl)c2cc1C)c5sccn5
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)n(c(n2)c3nccs3)c4cc5c(cc4Cl)c(nc(n5)N)N
ACDLabs 12.01	Clc5cc1c(nc(nc1N)N)cc5n2c4c(nc2c3nccs3)cc(c(c4)C)C

Name:

6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine

ChEMBL:

CHEMBL3128014

ZINC:

ZINC000068246438

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).