Chemical Components in the PDB

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I4D : Summary

Code

I4D

One-letter code

X

Molecule name

D-MYO-INOSITOL-4-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl dihydrogen phosphate
OpenEye OEToolkits 1.9.2 [(2R,3S,5S,6S)-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] dihydrogen phosphate

Formula

C6 H13 O9 P

Formal charge

0

Molecular weight

260.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(OC1C(O)C(O)C(O)C(O)C1O)O
SMILES CACTVS 3.385 O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.9.2 C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1[C@H](O)[C@@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.9.2 [C@H]1([C@H](C([C@H]([C@H](C1O)O)O)OP(=O)(O)O)O)O

IUPAC InChI

InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3-,4+,5-,6-/m0/s1

IUPAC InChI key

INAPMGSXUVUWAF-CNWJWELYSA-N
I4D

wwPDB Information

Atom count

29 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-04

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned