Chemical Components in the PDB

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3I2 : Summary

Code

3I2

One-letter code

X

Molecule name

D-3-deoxy-myo-inositol 1,4,6-trisphosphate

Systematic names

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

Formula

C6 H15 O14 P3

Formal charge

0

Molecular weight

404.096 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]1C[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 C1C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 O[C@@H]1C[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@@H]1O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1[C@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C6H15O14P3/c7-2-1-3(18-21(9,10)11)4(8)6(20-23(15,16)17)5(2)19-22(12,13)14/h2-8H,1H2,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)/t2-,3-,4+,5-,6-/m1/s1

IUPAC InChI key

GHYKQXTYUPPQMF-VFUOTHLCSA-N
3I2

wwPDB Information

Atom count

38 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-07-12

Last modified at

2024-02-23

Status

Released

Obsoleted

Not Assigned