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BioLiP

PDB CCD ID: QDA
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.385CSc1nc(NC2CCCC2)c(c(NC3CCCC3)n1)[N+]([O-])=O
ACDLabs 12.01c2([N+]([O-])=O)c(NC1CCCC1)nc(nc2NC3CCCC3)SC
OpenEye OEToolkits 2.0.7CSc1nc(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, Peter L 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).

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