Chemical Components in the PDB

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PSF : Summary

Code

PSF

One-letter code

X

Molecule name

1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERINE

Synonyms

PHOSPHATIDYLSERINE

Systematic names

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

Formula

C18 H34 N O10 P

Formal charge

0

Molecular weight

455.437 Da

SMILES

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

IUPAC InChI

InChI=1S/C18H34NO10P/c1-3-5-7-9-16(20)26-11-14(29-17(21)10-8-6-4-2)12-27-30(24,25)28-13-15(19)18(22)23/h14-15H,3-13,19H2,1-2H3,(H,22,23)(H,24,25)/t14-,15+/m1/s1

IUPAC InChI key

MIQYPPGTNIFAPO-CABCVRRESA-N
PSF

wwPDB Information

Atom count

64 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-01-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned