Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

4S9 : Summary

Code

4S9

One-letter code

X

Molecule name

tert-butyl [(1S)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl [(1S)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]carbamate
OpenEye OEToolkits 1.9.2 tert-butyl N-[(1S)-1-(4-bromophenyl)-2-(oxidanylamino)-2-oxidanylidene-ethyl]carbamate

Formula

C13 H17 Br N2 O4

Formal charge

0

Molecular weight

345.189 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)Br)C(C(NO)=O)NC(OC(C)(C)C)=O
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(Br)cc1
SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)OC(=O)NC(c1ccc(cc1)Br)C(=O)NO
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(Br)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)Br)C(=O)NO

IUPAC InChI

InChI=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

IUPAC InChI key

PTGPKEUQHUZVQH-JTQLQIEISA-N
4S9

wwPDB Information

Atom count

37 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-20

Last modified at

2016-03-25

Status

Released

Obsoleted

Not Assigned