Chemical Components in the PDB

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X3X : Summary

Code

X3X

One-letter code

X

Molecule name

bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate

Synonyms

diglycerolphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate
OpenEye OEToolkits 1.7.6 bis[(2S)-2,3-bis(oxidanyl)propyl] hydrogen phosphate

Formula

C6 H15 O8 P

Formal charge

0

Molecular weight

246.152 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6-/m0/s1

IUPAC InChI key

LLCSXHMJULHSJN-WDSKDSINSA-N
X3X

wwPDB Information

Atom count

30 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-14

Last modified at

2013-11-08

Status

Released

Obsoleted

Not Assigned