BioLiP

PDB

BioLiP

PDB CCD ID:

RWL

Number of entries in BioLiP:

Chemical formula:

C9 H8 Cl N7 S

InChI:

InChI=1S/C9H8ClN7S/c10-8-14-4(2-18-8)1-17-3-13-5-6(11)15-9(12)16-7(5)17/h2-3H,1H2,(H4,11,12,15,16)

InChIKey:

QGSVLNUQBAPFJD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(nc(s1)Cl)Cn2cnc3c2nc(nc3N)N
CACTVS 3.385	Nc1nc(N)c2ncn(Cc3csc(Cl)n3)c2n1
ACDLabs 12.01	Clc1nc(Cn2cnc3c(N)nc(N)nc23)cs1

Name:

9-[(2-chloro-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

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).