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

SN2

Summary
Name:5-[BIS-2(CHLORO-ETHYL)-AMINO]-2,4-DINTRO-BENZAMIDE
Formula:C11 H12 Cl2 N4 O5
Formal charge:0
Formula weight:351.143 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.045-[bis(2-chloroethyl)amino]-2,4-dinitrobenzamide
OpenEye OEToolkits1.5.05-[bis(2-chloroethyl)amino]-2,4-dinitro-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04[O-][N+](=O)c1c(cc(N(CCCl)CCCl)c(c1)[N+]([O-])=O)C(=O)N
SMILES_CANONICALCACTVS3.341NC(=O)c1cc(N(CCCl)CCCl)c(cc1[N+]([O-])=O)[N+]([O-])=O
SMILESCACTVS3.341NC(=O)c1cc(N(CCCl)CCCl)c(cc1[N+]([O-])=O)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1c(c(cc(c1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
SMILESOpenEye OEToolkits1.5.0c1c(c(cc(c1N(CCCl)CCCl)[N+](=O)[O-])[N+](=O)[O-])C(=O)N
InChIInChI1.03InChI=1S/C11H12Cl2N4O5/c12-1-3-15(4-2-13)9-5-7(11(14)18)8(16(19)20)6-10(9)17(21)22/h5-6H,1-4H2,(H2,14,18)
InChIKeyInChI1.03DQMALWRRERBILB-UHFFFAOYSA-N

219869

PDB entries from 2024-05-15

PDB statisticsPDBj update infoContact PDBjnumon