BioLiP

PDB

BioLiP

PDB CCD ID:

IUZ

Number of entries in BioLiP:

Chemical formula:

C13 H18 Cl N5

InChI:

InChI=1S/C13H18ClN5/c1-15-11-10-12(18-13(14)17-11)19(8-16-10)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,15,17,18)

InChIKey:

FNGVCCDFSOXCFD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNc1c2c(nc(n1)Cl)n(cn2)CC3CCCCC3
CACTVS 3.385	CNc1nc(Cl)nc2n(CC3CCCCC3)cnc12

Name:

2-chloranyl-9-(cyclohexylmethyl)-~{N}-methyl-purin-6-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).