Chemical Components in the PDB

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U9W : Summary

Code

U9W

One-letter code

X

Molecule name

~{N}-(4-chlorophenyl)-4-methyl-piperidine-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(4-chlorophenyl)-4-methyl-piperidine-1-carboxamide

Formula

C13 H17 Cl N2 O

Formal charge

0

Molecular weight

252.74 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1CCN(CC1)C(=O)Nc2ccc(Cl)cc2
SMILES OpenEye OEToolkits 2.0.7 CC1CCN(CC1)C(=O)Nc2ccc(cc2)Cl
Canonical SMILES CACTVS 3.385 CC1CCN(CC1)C(=O)Nc2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1CCN(CC1)C(=O)Nc2ccc(cc2)Cl

IUPAC InChI

InChI=1S/C13H17ClN2O/c1-10-6-8-16(9-7-10)13(17)15-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3,(H,15,17)

IUPAC InChI key

WMWBLCFXKIUSDK-UHFFFAOYSA-N
U9W

wwPDB Information

Atom count

34 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-09

Last modified at

2022-02-18

Status

Released

Obsoleted

Not Assigned