Chemical Components in the PDB

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K6V : Summary

Code

K6V

One-letter code

X

Molecule name

N-[(2S)-1-hydroxypropan-2-yl]butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-1-hydroxypropan-2-yl]butanamide
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{S})-1-oxidanylpropan-2-yl]butanamide

Formula

C7 H15 N O2

Formal charge

0

Molecular weight

145.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(C)NC(CCC)=O)O
SMILES CACTVS 3.385 CCCC(=O)N[CH](C)CO
SMILES OpenEye OEToolkits 2.0.6 CCCC(=O)NC(C)CO
Canonical SMILES CACTVS 3.385 CCCC(=O)N[C@@H](C)CO
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCC(=O)N[C@@H](C)CO

IUPAC InChI

InChI=1S/C7H15NO2/c1-3-4-7(10)8-6(2)5-9/h6,9H,3-5H2,1-2H3,(H,8,10)/t6-/m0/s1

IUPAC InChI key

LQLCVBWKNBEZHW-LURJTMIESA-N
K6V

wwPDB Information

Atom count

25 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-02

Last modified at

2019-02-08

Status

Released

Obsoleted

Not Assigned