BioLiP

PDB

BioLiP

PDB CCD ID:

GOU

Number of entries in BioLiP:

Chemical formula:

C12 H13 Cl N6 O

InChI:

InChI=1S/C12H13ClN6O/c1-6(2)8-3-7(20-18-8)4-19-5-15-9-10(13)16-12(14)17-11(9)19/h3,5-6H,4H2,1-2H3,(H2,14,16,17)

InChIKey:

LLJVEUPHZCRERN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1cc(on1)Cn2cnc3c2nc(nc3Cl)N
CACTVS 3.385	CC(C)c1cc(Cn2cnc3c(Cl)nc(N)nc23)on1

Name:

6-chloranyl-9-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]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).