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06G : Summary

Code

06G

One-letter code

X

Molecule name

D-myo-inositol 1,4,6-trisphosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(1~{R},2~{R},3~{S},4~{R},5~{S},6~{R})-2,3,5-tris(oxidanyl)-4,6-diphosphonooxy-cyclohexyl] dihydrogen phosphate

Formula

C6 H15 O15 P3

Formal charge

0

Molecular weight

420.096 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1[C@@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 [C@@H]1([C@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3-,4+,5+,6+/m0/s1

IUPAC InChI key

MMWCIQZXVOZEGG-LKKUUOETSA-N
06G

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

2023-07-10

Last modified at

2024-02-23

Status

Released

Obsoleted

Not Assigned