Chemical Components in the PDB

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I3P : Summary

Code

I3P

One-letter code

X

Molecule name

D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2R,3S,4R,5R,6S)-3,5,6-trihydroxycyclohexane-1,2,4-triyl tris[dihydrogen (phosphate)]
OpenEye OEToolkits 1.5.0 [(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexyl] dihydrogen phosphate

Formula

C6 H15 O15 P3

Formal charge

0

Molecular weight

420.096 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O
SMILES CACTVS 3.341 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 1.5.0 C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
Canonical SMILES CACTVS 3.341 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 1.5.0 [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-/m1/s1

IUPAC InChI key

MMWCIQZXVOZEGG-XJTPDSDZSA-N
I3P

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

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned