Chemical Components in the PDB

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FGV : Summary

Code

FGV

One-letter code

X

Molecule name

(1R,2S,3r,4R,5S,6s)-2,4,6-trihydroxycyclohexane-1,3,5-triyl tris[dihydrogen (phosphate)]

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S,3r,4R,5S,6s)-2,4,6-trihydroxycyclohexane-1,3,5-triyl tris[dihydrogen (phosphate)]
OpenEye OEToolkits 2.0.6 [2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl] dihydrogen phosphate

Formula

C6 H15 O15 P3

Formal charge

0

Molecular weight

420.096 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(C(O)C(OP(O)(O)=O)C(O)C(C1O)OP(=O)(O)O)OP(O)(O)=O
SMILES CACTVS 3.385 O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.6 C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)O)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H]1[C@H](O[P](O)(O)=O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)O)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3-,4-,5+,6-

IUPAC InChI key

RURWIJNHQMXJDV-GBKPYZKPSA-N
FGV

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-30

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned