Chemical Components in the PDB

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PS6 : Summary

Code

PS6

One-letter code

X

Molecule name

O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-D-serine

Systematic names

ProgramVersionName
ACDLabs 10.04 O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-D-serine
OpenEye OEToolkits 1.5.0 (2R)-2-amino-3-[[(2S)-2-hexanoyloxy-3-tetradecanoyloxy-propoxy]-hydroxy-phosphoryl]oxy-propanoic acid

Formula

C26 H50 N O10 P

Formal charge

0

Molecular weight

567.65 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCCCCCCCC)CCCCC
SMILES CACTVS 3.341 CCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)OC[C@@H](N)C(O)=O)OC(=O)CCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OC[C@H](C(=O)O)N)OC(=O)CCCCC

IUPAC InChI

InChI=1S/C26H50NO10P/c1-3-5-7-8-9-10-11-12-13-14-16-17-24(28)34-19-22(37-25(29)18-15-6-4-2)20-35-38(32,33)36-21-23(27)26(30)31/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/t22-,23+/m0/s1

IUPAC InChI key

HXSPCZGHXODQMW-XZOQPEGZSA-N
PS6

wwPDB Information

Atom count

88 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned