Chemical Components in the PDB

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T0J : Summary

Code

T0J

One-letter code

X

Molecule name

N~1~-phenylpiperidine-1,4-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~1~-phenylpiperidine-1,4-dicarboxamide
OpenEye OEToolkits 2.0.7 ~{N}1-phenylpiperidine-1,4-dicarboxamide

Formula

C13 H17 N3 O2

Formal charge

0

Molecular weight

247.293 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(N1CCC(C(N)=O)CC1)(Nc2ccccc2)=O
SMILES CACTVS 3.385 NC(=O)C1CCN(CC1)C(=O)Nc2ccccc2
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=O)N2CCC(CC2)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)C1CCN(CC1)C(=O)Nc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)NC(=O)N2CCC(CC2)C(=O)N

IUPAC InChI

InChI=1S/C13H17N3O2/c14-12(17)10-6-8-16(9-7-10)13(18)15-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,14,17)(H,15,18)

IUPAC InChI key

OSBGPHZLIBZPGJ-UHFFFAOYSA-N
T0J

wwPDB Information

Atom count

35 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-16

Last modified at

2020-03-20

Status

Released

Obsoleted

Not Assigned