Chemical Components in the PDB

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PED : Summary

Code

PED

One-letter code

X

Molecule name

PENTANE-3,4-DIOL-5-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,2-dideoxy-5-O-phosphono-D-erythro-pentitol
OpenEye OEToolkits 1.5.0 [(2R,3S)-2,3-dihydroxypentyl] dihydrogen phosphate

Formula

C5 H13 O6 P

Formal charge

0

Molecular weight

200.127 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC(O)C(O)CC
SMILES CACTVS 3.385 CC[CH](O)[CH](O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.5 CCC(C(COP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.385 CC[C@H](O)[C@H](O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.5 CC[C@@H]([C@@H](COP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C5H13O6P/c1-2-4(6)5(7)3-11-12(8,9)10/h4-7H,2-3H2,1H3,(H2,8,9,10)/t4-,5+/m0/s1

IUPAC InChI key

FQKLTSRHTQGSQZ-CRCLSJGQSA-N
PED

wwPDB Information

Atom count

25 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned