BioLiP

PDB

BioLiP

PDB CCD ID:

QDA

Number of entries in BioLiP:

Chemical formula:

C15 H23 N5 O2 S

InChI:

InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)

InChIKey:

GSGVDKOCBKBMGG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1nc(NC2CCCC2)c(c(NC3CCCC3)n1)[N+]([O-])=O
ACDLabs 12.01	c2([N+]([O-])=O)c(NC1CCCC1)nc(nc2NC3CCCC3)SC
OpenEye OEToolkits 2.0.7	CSc1nc(c(c(n1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3

Name:

N~4~,N~6~-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine

ChEMBL:

CHEMBL392394

ZINC:

ZINC000003996034

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).