Chemical Components in the PDB

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M96 : Summary

Code

M96

One-letter code

X

Molecule name

(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Formula

C7 H14 O5

Formal charge

0

Molecular weight

178.183 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 C1C(C(C(C(C1O)O)O)O)CO
Canonical SMILES CACTVS 3.385 OC[C@H]1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1[C@@H]([C@H]([C@@H]([C@@H]([C@H]1O)O)O)O)CO

IUPAC InChI

InChI=1S/C7H14O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3-12H,1-2H2/t3-,4+,5-,6-,7+/m1/s1

IUPAC InChI key

TVKYRGWJELUGNG-BIVRFLNRSA-N
M96

wwPDB Information

Atom count

26 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-06

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned