BioLiP

PDB

BioLiP

PDB CCD ID:

GQ3

Number of entries in BioLiP:

Chemical formula:

C13 H17 Cl N6 O

InChI:

InChI=1S/C13H17ClN6O/c1-13(2,3)8-4-7(21-19-8)5-20-6-16-9-10(14)17-12(15)18-11(9)20/h6-7H,4-5H2,1-3H3,(H2,15,17,18)/t7-/m1/s1

InChIKey:

ZOBMBYDYMBXBEP-SSDOTTSWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(C)C1=NO[CH](Cn2cnc3c(Cl)nc(N)nc23)C1
CACTVS 3.385	CC(C)(C)C1=NO[C@@H](Cn2cnc3c(Cl)nc(N)nc23)C1
OpenEye OEToolkits 2.0.7	CC(C)(C)C1=NOC(C1)Cn2cnc3c2nc(nc3Cl)N

Name:

9-[(3-tert-butyl-1,2-oxazol-5-yl)methyl]-6-chloranyl-purin-2-amine

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).