Chemical Components in the PDB

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ITP : Summary

Code

ITP

One-letter code

X

Molecule name

PHOSPHORIC ACID MONO-(2,3,4,6-TETRAHYDROXY-5-PHOSPHONOOXY-CYCLOHEXYL) ESTER

Synonyms

INOSITOL 1,3-BISPHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2s,3S,4R,5s,6S)-2,4,5,6-tetrahydroxycyclohexane-1,3-diyl bis[dihydrogen (phosphate)]
OpenEye OEToolkits 1.5.0 [(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexyl] dihydrogen phosphate

Formula

C6 H14 O12 P2

Formal charge

0

Molecular weight

340.116 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O)(O)O
SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 C1(C(C(C(C(C1O)OP(=O)(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)[C@@H](O[P](O)(O)=O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1([C@@H]([C@H](C([C@H]([C@@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/t1-,2-,3+,4+,5+,6-

IUPAC InChI key

PUVHMWJJTITUGO-FICORBCRSA-N
ITP

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned