BioLiP

PDB

BioLiP

PDB CCD ID:

RZI

Number of entries in BioLiP:

Chemical formula:

C12 H13 N7 S

InChI:

InChI=1S/C12H13N7S/c13-9-8-10(18-12(14)17-9)19(5-15-8)3-7-4-20-11(16-7)6-1-2-6/h4-6H,1-3H2,(H4,13,14,17,18)

InChIKey:

TXIARNZSMRYOQY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Nc1nc(N)nc2c1ncn2Cc1csc(n1)C1CC1
CACTVS 3.385	Nc1nc(N)c2ncn(Cc3csc(n3)C4CC4)c2n1
OpenEye OEToolkits 2.0.7	c1c(nc(s1)C2CC2)Cn3cnc4c3nc(nc4N)N

Name:

9-[(2-cyclopropyl-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).