Chemical Components in the PDB

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KFW : Summary

Code

KFW

One-letter code

X

Molecule name

(2~{S},3~{R})-2-(hydroxymethyl)piperidin-3-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},3~{R})-2-(hydroxymethyl)piperidin-3-ol

Formula

C6 H13 N O2

Formal charge

0

Molecular weight

131.173 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC[CH]1NCCC[CH]1O
SMILES OpenEye OEToolkits 2.0.7 C1CC(C(NC1)CO)O
Canonical SMILES CACTVS 3.385 OC[C@@H]1NCCC[C@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1C[C@H]([C@@H](NC1)CO)O

IUPAC InChI

InChI=1S/C6H13NO2/c8-4-5-6(9)2-1-3-7-5/h5-9H,1-4H2/t5-,6+/m0/s1

IUPAC InChI key

WRLZCUCTSFUOQY-NTSWFWBYSA-N
KFW

wwPDB Information

Atom count

22 (9 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