Loading
PDBj
メニューPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

QDA

概要
表記:N~4~,N~6~-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine
組成式:C15 H23 N5 O2 S
電荷:0
化学式量:337.44 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N~4~,N~6~-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine
OpenEye OEToolkits2.0.7~{N}4,~{N}6-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,6-diamine

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01c2([N+]([O-])=O)c(NC1CCCC1)nc(nc2NC3CCCC3)SC
InChIInChI1.03InChI=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)
InChIKeyInChI1.03GSGVDKOCBKBMGG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CSc1nc(NC2CCCC2)c(c(NC3CCCC3)n1)[N+]([O-])=O
SMILESCACTVS3.385CSc1nc(NC2CCCC2)c(c(NC3CCCC3)n1)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits2.0.7CSc1nc(c(c(n1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3
SMILESOpenEye OEToolkits2.0.7CSc1nc(c(c(n1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3

222926

件を2024-07-24に公開中

PDB statisticsPDBj update infoContact PDBjnumon