Chemical Components in the PDB

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52N : Summary

Code

52N

One-letter code

X

Molecule name

1,2-dioctanoyl phosphatidyl epi-inositol (3,4)-bisphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-3-{[(S)-hydroxy{[(1R,2S,3R,4R,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
OpenEye OEToolkits 1.7.6 [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2S,3R,4R,5S,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate

Formula

C25 H49 O19 P3

Formal charge

0

Molecular weight

746.566 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCCCCCC
SMILES CACTVS 3.385 CCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O)OC(=O)CCCCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H]([C@H]([C@H]([C@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC

IUPAC InChI

InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20+,21-,22+,23-,24-,25+/m1/s1

IUPAC InChI key

XLNCEHRXXWQMPK-KWIFDMFUSA-N
52N

wwPDB Information

Atom count

96 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-16

Last modified at

2014-04-11

Status

Released

Obsoleted

Not Assigned