Chemical Components in the PDB

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P23 : Summary

Code

P23

One-letter code

X

Molecule name

PROPYL TRIHYDROGEN DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 propyl trihydrogen diphosphate
OpenEye OEToolkits 1.5.0 phosphono propyl hydrogen phosphate

Formula

C3 H10 O7 P2

Formal charge

0

Molecular weight

220.055 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(OP(=O)(OCCC)O)O
SMILES CACTVS 3.341 CCCO[P](O)(=O)O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCOP(=O)(O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 CCCO[P@](O)(=O)O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCO[P@@](=O)(O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C3H10O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2-3H2,1H3,(H,7,8)(H2,4,5,6)

IUPAC InChI key

JCWMAIAFQQTSAX-UHFFFAOYSA-N
P23

wwPDB Information

Atom count

22 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-07-01

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned