BioLiP

PDB

BioLiP

PDB CCD ID:

I17

Number of entries in BioLiP:

Chemical formula:

C23 H31 N7

InChI:

InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18-

InChIKey:

JTVILUUAQWQWBK-IYARVYRRSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[C@@H]1CC[C@H](CC1)Nc2nc(NCc3ccccc3)c4ncn(C5CCCC5)c4n2
CACTVS 3.341	N[CH]1CC[CH](CC1)Nc2nc(NCc3ccccc3)c4ncn(C5CCCC5)c4n2
ACDLabs 10.04	n1c(c3ncn(c3nc1NC2CCC(N)CC2)C4CCCC4)NCc5ccccc5
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CNc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5

Name:

2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9-CYCLOPENTYLPURINE

ChEMBL:

CHEMBL150261

DrugBank:

DB04288

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).