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

0T5

Summary
Name:3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide
Formula:C16 H13 F3 N2 O3
Formal charge:0
Formula weight:338.281 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide
OpenEye OEToolkits1.7.63-nitro-N-(1-phenylethyl)-5-(trifluoromethyl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=[N+]([O-])c1cc(cc(c1)C(F)(F)F)C(=O)NC(c2ccccc2)C
InChIInChI1.03InChI=1S/C16H13F3N2O3/c1-10(11-5-3-2-4-6-11)20-15(22)12-7-13(16(17,18)19)9-14(8-12)21(23)24/h2-10H,1H3,(H,20,22)/t10-/m1/s1
InChIKeyInChI1.03QAAMVEKRZCRHQM-SNVBAGLBSA-N
SMILES_CANONICALCACTVS3.370C[C@@H](NC(=O)c1cc(cc(c1)C(F)(F)F)[N+]([O-])=O)c2ccccc2
SMILESCACTVS3.370C[CH](NC(=O)c1cc(cc(c1)C(F)(F)F)[N+]([O-])=O)c2ccccc2
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(c1ccccc1)NC(=O)c2cc(cc(c2)[N+](=O)[O-])C(F)(F)F
SMILESOpenEye OEToolkits1.7.6CC(c1ccccc1)NC(=O)c2cc(cc(c2)[N+](=O)[O-])C(F)(F)F

217705

PDB entries from 2024-03-27

PDB statisticsPDBj update infoContact PDBjnumon