Chemical Components in the PDB

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NKN : Summary

Code

NKN

One-letter code

X

Molecule name

(2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate

Synonyms

14:0 LPA, myristoyl lysophosphatidic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate
OpenEye OEToolkits 1.7.0 [(2R)-2-hydroxy-3-phosphonooxy-propyl] tetradecanoate

Formula

C17 H35 O7 P

Formal charge

0

Molecular weight

382.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(OCC(O)COC(=O)CCCCCCCCCCCCC)(O)O
SMILES CACTVS 3.370 CCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/t16-/m1/s1

IUPAC InChI key

FAZBDRGXCKPVJU-MRXNPFEDSA-N
NKN

wwPDB Information

Atom count

60 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned