BioLiP

PDB

BioLiP

PDB CCD ID:

RXX

Number of entries in BioLiP:

Chemical formula:

C14 H13 N7 O S

InChI:

InChI=1S/C14H13N7OS/c1-7-2-3-9(22-7)13-18-8(5-23-13)4-21-6-17-10-11(15)19-14(16)20-12(10)21/h2-3,5-6H,4H2,1H3,(H4,15,16,19,20)

InChIKey:

RYLGZXYODNRSDR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(o1)c2nc(cs2)Cn3cnc4c3nc(nc4N)N
CACTVS 3.385	Cc1oc(cc1)c2scc(Cn3cnc4c(N)nc(N)nc34)n2
ACDLabs 12.01	Nc1nc(N)nc2c1ncn2Cc1csc(n1)c1oc(C)cc1

Name:

9-{[(2P)-2-(5-methylfuran-2-yl)-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).