Chemical Components in the PDB

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INS : Summary

Code

INS

One-letter code

X

Molecule name

1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE

Synonyms

MYO-INOSITOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol
OpenEye OEToolkits 1.5.0 cyclohexane-1,2,3,4,5,6-hexol

Formula

C6 H12 O6

Formal charge

0

Molecular weight

180.156 Da

SMILES

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

IUPAC InChI

InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

IUPAC InChI key

CDAISMWEOUEBRE-GPIVLXJGSA-N
INS

wwPDB Information

Atom count

24 (12 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