Chemical Components in the PDB

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PS1 : Summary

Code

PS1

One-letter code

X

Molecule name

1,2-DIDECANOYL-SN-GLYCERO-3-[PHOSPHO-L-SERINE]

Systematic names

ProgramVersionName
ACDLabs 10.04 O-({[(2R)-2,3-bis(decanoyloxy)propyl]oxy}phosphinato)-L-serine
OpenEye OEToolkits 1.5.0 [(2S)-2-amino-3-hydroxy-3-oxo-propyl] [(2R)-2,3-di(decanoyloxy)propyl] phosphate

Formula

C26 H49 N O10 P

Formal charge

-1

Molecular weight

566.642 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OCC(OC(=O)CCCCCCCCC)COP([O-])(=O)OCC(N)C(=O)O)CCCCCCCCC
SMILES CACTVS 3.341 CCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCCCC
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC(C(=O)O)N)OC(=O)CCCCCCCCC
Canonical SMILES CACTVS 3.341 CCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCC
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC

IUPAC InChI

InChI=1S/C26H50NO10P/c1-3-5-7-9-11-13-15-17-24(28)34-19-22(20-35-38(32,33)36-21-23(27)26(30)31)37-25(29)18-16-14-12-10-8-6-4-2/h22-23H,3-21,27H2,1-2H3,(H,30,31)(H,32,33)/p-1/t22-,23+/m1/s1

IUPAC InChI key

LRIPXDCMGANCAE-PKTZIBPZSA-M
PS1

wwPDB Information

Atom count

87 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned