Chemical Components in the PDB

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4TK : Summary

Code

4TK

One-letter code

X

Molecule name

N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-2,2-dimethylpropanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-2,2-dimethylpropanamide
OpenEye OEToolkits 1.9.2 N-[(1R)-1-(4-bromophenyl)-2-(oxidanylamino)-2-oxidanylidene-ethyl]-2,2-dimethyl-propanamide

Formula

C13 H17 Br N2 O3

Formal charge

0

Molecular weight

329.19 Da

SMILES

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

IUPAC InChI

InChI=1S/C13H17BrN2O3/c1-13(2,3)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-/m1/s1

IUPAC InChI key

QSMFBPVNXFNEGF-SNVBAGLBSA-N
4TK

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-22

Last modified at

2016-03-25

Status

Released

Obsoleted

Not Assigned