Chemical Components in the PDB

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56I : Summary

Code

56I

One-letter code

X

Molecule name

[(1R,2R,3R,4R,5S)-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(1~{R},2~{R},3~{R},4~{R},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)cyclohexyl]sulfamic acid

Formula

C7 H15 N O7 S

Formal charge

0

Molecular weight

257.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1[CH](O)[CH](O)[CH](O)C[CH]1N[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 C1C(C(C(C(C1O)O)O)CO)NS(=O)(=O)O
Canonical SMILES CACTVS 3.385 OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C[C@H]1N[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)NS(=O)(=O)O

IUPAC InChI

InChI=1S/C7H15NO7S/c9-2-3-4(8-16(13,14)15)1-5(10)7(12)6(3)11/h3-12H,1-2H2,(H,13,14,15)/t3-,4+,5-,6+,7+/m0/s1

IUPAC InChI key

QOECHHYORUOADE-PJEQPVAWSA-N
56I

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-07

Last modified at

2024-07-19

Status

Released

Obsoleted

Not Assigned