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

4S9

Summary
Name:tert-butyl [(1S)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate
Formula:C13 H17 Br N2 O4
Formal charge:0
Formula weight:345.189 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01tert-butyl [(1S)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate
OpenEye OEToolkits1.9.2tert-butyl N-[(1S)-1-(4-bromophenyl)-2-(oxidanylamino)-2-oxidanylidene-ethyl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccc(cc1)Br)C(C(NO)=O)NC(OC(C)(C)C)=O
InChIInChI1.03InChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(18)15-10(11(17)16-19)8-4-6-9(14)7-5-8/h4-7,10,19H,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyInChI1.03PTGPKEUQHUZVQH-JTQLQIEISA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(Br)cc1
SMILESCACTVS3.385CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(Br)cc1
SMILES_CANONICALOpenEye OEToolkits1.9.2CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)Br)C(=O)NO
SMILESOpenEye OEToolkits1.9.2CC(C)(C)OC(=O)NC(c1ccc(cc1)Br)C(=O)NO

218853

PDB entries from 2024-04-24

PDB statisticsPDBj update infoContact PDBjnumon