Chemical Components in the PDB

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I7P : Summary

Code

I7P

One-letter code

X

Molecule name

(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate

Synonyms

1D-myo-inositol 5-diphosphate 1,2,3,4,6-pentakisphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 (1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate
OpenEye OEToolkits 1.7.2 [(2S,3R,5S,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphono hydrogen phosphate

Formula

C6 H19 O27 P7

Formal charge

0

Molecular weight

740.015 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(OP(=O)(O)O)O
SMILES CACTVS 3.370 O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.2 C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Canonical SMILES CACTVS 3.370 O[P](O)(=O)O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(=O)O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 [C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

IUPAC InChI

InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+

IUPAC InChI key

UPHPWXPNZIOZJL-KXXVROSKSA-N
I7P

wwPDB Information

Atom count

59 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-08-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned