Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

W2J : Summary

Code

W2J

One-letter code

X

Molecule name

[(3R,5R)-5-methylpiperidin-3-yl]methanol

Systematic names

ProgramVersionName
ACDLabs 12.01 [(3R,5R)-5-methylpiperidin-3-yl]methanol
OpenEye OEToolkits 2.0.7 [(3~{R},5~{R})-5-methylpiperidin-3-yl]methanol

Formula

C7 H15 N O

Formal charge

0

Molecular weight

129.2 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(CC(CO)CNC1)C
SMILES CACTVS 3.385 C[CH]1CNC[CH](CO)C1
SMILES OpenEye OEToolkits 2.0.7 CC1CC(CNC1)CO
Canonical SMILES CACTVS 3.385 C[C@H]1CNC[C@H](CO)C1
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1C[C@H](CNC1)CO

IUPAC InChI

InChI=1S/C7H15NO/c1-6-2-7(5-9)4-8-3-6/h6-9H,2-5H2,1H3/t6-,7-/m1/s1

IUPAC InChI key

SSKKCWRWVKPDIA-RNFRBKRXSA-N
W2J

wwPDB Information

Atom count

24 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-09-24

Last modified at

2021-01-08

Status

Released

Obsoleted

Not Assigned