Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

KGH : Summary

Code

KGH

One-letter code

X

Molecule name

(1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},2~{S},3~{R},4~{R},5~{S},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

Formula

C7 H15 N O5

Formal charge

0

Molecular weight

193.198 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3-,4+,5+,6-,7+/m0/s1

IUPAC InChI key

SWVTZDDSAFUTKS-BJUQCWQQSA-N
KGH

wwPDB Information

Atom count

28 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-21

Last modified at

2020-07-03

Status

Released

Obsoleted

Not Assigned