Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QPJ : Summary

Code

QPJ

One-letter code

X

Molecule name

2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-deoxy-3,5-di-O-phosphono-D-erythro-pentitol
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S})-2,5-bis(oxidanyl)-1-phosphonooxy-pentan-3-yl] dihydrogen phosphate

Formula

C5 H14 O10 P2

Formal charge

0

Molecular weight

296.106 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 P(O)(O)(OCC(O)C(CCO)OP(O)(O)=O)=O
SMILES CACTVS 3.385 OCC[CH](O[P](O)(O)=O)[CH](O)CO[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(CO)C(C(COP(=O)(O)O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.385 OCC[C@H](O[P](O)(O)=O)[C@H](O)CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(CO)[C@@H]([C@@H](COP(=O)(O)O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C5H14O10P2/c6-2-1-5(15-17(11,12)13)4(7)3-14-16(8,9)10/h4-7H,1-3H2,(H2,8,9,10)(H2,11,12,13)/t4-,5+/m1/s1

IUPAC InChI key

BUWHXMOYXFBKFR-UHNVWZDZSA-N
QPJ

wwPDB Information

Atom count

31 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-05

Last modified at

2022-03-04

Status

Released

Obsoleted

Not Assigned