Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0O3 : Summary

Code

0O3

One-letter code

X

Molecule name

3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(hydroxymethyl)but-3-en-1-yl trihydrogen diphosphate
OpenEye OEToolkits 1.7.6 3-(hydroxymethyl)but-3-enyl phosphono hydrogen phosphate

Formula

C5 H12 O8 P2

Formal charge

0

Molecular weight

262.092 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(OCCC(=C)\CO)O
SMILES CACTVS 3.370 OCC(=C)CCO[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 C=C(CCOP(=O)(O)OP(=O)(O)O)CO
Canonical SMILES CACTVS 3.370 OCC(=C)CCO[P](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C=C(CCOP(=O)(O)OP(=O)(O)O)CO

IUPAC InChI

InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h6H,1-4H2,(H,10,11)(H2,7,8,9)

IUPAC InChI key

DFMXRQRICFHJAS-UHFFFAOYSA-N
0O3

wwPDB Information

Atom count

27 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-29

Last modified at

2013-02-01

Status

Released

Obsoleted

Not Assigned