Chemical Components in the PDB

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1K4 : Summary

Code

1K4

One-letter code

X

Molecule name

N-decanoyl-L-homoserine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-decanoyl-L-homoserine
OpenEye OEToolkits 1.7.6 (2S)-2-(decanoylamino)-4-oxidanyl-butanoic acid

Formula

C14 H27 N O4

Formal charge

0

Molecular weight

273.368 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)O)CCO)CCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCC(=O)N[CH](CCO)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCC(=O)NC(CCO)C(=O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCC(=O)N[C@@H](CCO)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCC(=O)N[C@@H](CCO)C(=O)O

IUPAC InChI

InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-8-9-13(17)15-12(10-11-16)14(18)19/h12,16H,2-11H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1

IUPAC InChI key

SRVJGOTYLHNRPN-LBPRGKRZSA-N
1K4

wwPDB Information

Atom count

46 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-26

Last modified at

2013-06-21

Status

Released

Obsoleted

Not Assigned