BioLiP

PDB

BioLiP

PDB CCD ID:

N69

Number of entries in BioLiP:

Chemical formula:

C15 H23 N5 O

InChI:

InChI=1S/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)

InChIKey:

JABXNQUXGJTKRO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)c1[nH]c2c(n1)c(nc(n2)N)OCC3CCCCC3
CACTVS 3.341	CC(C)c1[nH]c2nc(N)nc(OCC3CCCCC3)c2n1
ACDLabs 10.04	n2c(OCC1CCCCC1)c3nc(nc3nc2N)C(C)C

Name:

6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE;
INHIBITOR OF CDK2

ChEMBL:

CHEMBL1234593

DrugBank:

DB08247

ZINC:

ZINC000016051612

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).