Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RUB : Summary

Code

RUB

One-letter code

X

Molecule name

RIBULOSE-1,5-DIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,5-di-O-phosphono-D-ribulose
OpenEye OEToolkits 1.5.0 [(3R,4R)-3,4-dihydroxy-2-oxo-5-phosphonooxy-pentyl] dihydrogen phosphate

Formula

C5 H12 O11 P2

Formal charge

0

Molecular weight

310.09 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC(O)C(O)C(=O)COP(=O)(O)O
SMILES CACTVS 3.341 O[CH](CO[P](O)(O)=O)[CH](O)C(=O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 O[C@H](CO[P](O)(O)=O)[C@@H](O)C(=O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1

IUPAC InChI key

YAHZABJORDUQGO-NQXXGFSBSA-N
RUB

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Saccharide

Type description

SACCHARIDE

Type code

ATOMS

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned