Chemical Components in the PDB

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W1A : Summary

Code

W1A

One-letter code

X

Molecule name

N-[(piperidin-4-yl)methyl]methanesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(piperidin-4-yl)methyl]methanesulfonamide
OpenEye OEToolkits 2.0.7 ~{N}-(piperidin-4-ylmethyl)methanesulfonamide

Formula

C7 H16 N2 O2 S

Formal charge

0

Molecular weight

192.279 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1CCC(CC1)CNS(=O)(=O)C
SMILES CACTVS 3.385 C[S](=O)(=O)NCC1CCNCC1
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)NCC1CCNCC1
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)NCC1CCNCC1
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)NCC1CCNCC1

IUPAC InChI

InChI=1S/C7H16N2O2S/c1-12(10,11)9-6-7-2-4-8-5-3-7/h7-9H,2-6H2,1H3

IUPAC InChI key

LULUGSQUPICPQM-UHFFFAOYSA-N
W1A

wwPDB Information

Atom count

28 (12 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