Chemical Components in the PDB

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A6P : Summary

Code

A6P

One-letter code

X

Molecule name

6-O-phosphono-alpha-D-allopyranose

Systematic names

ProgramVersionName
ACDLabs 10.04 6-O-phosphono-alpha-D-allopyranose
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate

Formula

C6 H13 O9 P

Formal charge

0

Molecular weight

260.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC1OC(O)C(O)C(O)C1O
SMILES CACTVS 3.341 O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]1[C@H]([C@H]([C@H]([C@H](O1)O)O)O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1

IUPAC InChI key

NBSCHQHZLSJFNQ-UKFBFLRUSA-N
A6P

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned