Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

4JA : Summary

Code

4JA

One-letter code

X

Molecule name

(2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-[(6-deoxy-beta-D-glucopyranosyl)oxy]-2-hydroxypropyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6 [(2S)-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-propyl] dihydrogen phosphate

Formula

C9 H19 O10 P

Formal charge

0

Molecular weight

318.215 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 P(OCC(COC1OC(C(O)C(O)C1O)C)O)(=O)(O)O
SMILES CACTVS 3.385 C[CH]1O[CH](OC[CH](O)CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 CC1C(C(C(C(O1)OCC(COP(=O)(O)O)O)O)O)O
Canonical SMILES CACTVS 3.385 C[C@H]1O[C@@H](OC[C@H](O)CO[P](O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](COP(=O)(O)O)O)O)O)O

IUPAC InChI

InChI=1S/C9H19O10P/c1-4-6(11)7(12)8(13)9(19-4)17-2-5(10)3-18-20(14,15)16/h4-13H,2-3H2,1H3,(H2,14,15,16)/t4-,5+,6-,7+,8-,9-/m1/s1

IUPAC InChI key

MDUJBTMCZXACIH-LTUMISQWSA-N
4JA

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Saccharide

Type description

D-saccharide

Type code

ATOMS

Is modified

Yes

Standard parent

YYK

Defined at

2015-11-23

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned