Chemical Components in the PDB

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8SP : Summary

Code

8SP

One-letter code

S

Molecule name

O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine

Systematic names

ProgramVersionName
ACDLabs 12.01 O-[(R)-{[(2R)-2,3-bis(octanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-L-serine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid

Formula

C22 H42 N O10 P

Formal charge

0

Molecular weight

511.543 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(COP(=O)(OCC(C(=O)O)N)O)COC(=O)CCCCCCC)CCCCCCC
SMILES CACTVS 3.370 CCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N)C(O)=O)OC(=O)CCCCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCC
Canonical SMILES CACTVS 3.370 CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC

IUPAC InChI

InChI=1S/C22H42NO10P/c1-3-5-7-9-11-13-20(24)30-15-18(33-21(25)14-12-10-8-6-4-2)16-31-34(28,29)32-17-19(23)22(26)27/h18-19H,3-17,23H2,1-2H3,(H,26,27)(H,28,29)/t18-,19+/m1/s1

IUPAC InChI key

TWOCGGYLNFTSJO-MOPGFXCFSA-N
8SP

wwPDB Information

Atom count

76 (34 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

SER

Defined at

2013-01-22

Last modified at

2013-02-08

Status

Released

Obsoleted

Not Assigned