Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

W9F

Summary
Name:5-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Formula:C11 H8 Cl2 N2 O2 S
Formal charge:0
Formula weight:303.164 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
OpenEye OEToolkits2.0.75-(3,4-dichlorophenyl)-5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CC1(C(=O)NC(=S)NC1=O)c1ccc(Cl)c(Cl)c1
InChIInChI1.06InChI=1S/C11H8Cl2N2O2S/c1-11(5-2-3-6(12)7(13)4-5)8(16)14-10(18)15-9(11)17/h2-4H,1H3,(H2,14,15,16,17,18)
InChIKeyInChI1.06VFBNGIYTHHJIJA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1(C(=O)NC(=S)NC1=O)c2ccc(Cl)c(Cl)c2
SMILESCACTVS3.385CC1(C(=O)NC(=S)NC1=O)c2ccc(Cl)c(Cl)c2
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1(C(=O)NC(=S)NC1=O)c2ccc(c(c2)Cl)Cl
SMILESOpenEye OEToolkits2.0.7CC1(C(=O)NC(=S)NC1=O)c2ccc(c(c2)Cl)Cl

222415

数据于2024-07-10公开中

PDB statisticsPDBj update infoContact PDBjnumon