Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

V3B : Summary

Code

V3B

One-letter code

X

Molecule name

4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(4-methanoylphenyl)carbonyl-~{N},~{N}-dimethyl-piperazine-1-carboxamide

Formula

C15 H19 N3 O3

Formal charge

0

Molecular weight

289.33 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(C=O)cc2
SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(cc2)C=O
Canonical SMILES CACTVS 3.385 CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(C=O)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)N1CCN(CC1)C(=O)c2ccc(cc2)C=O

IUPAC InChI

InChI=1S/C15H19N3O3/c1-16(2)15(21)18-9-7-17(8-10-18)14(20)13-5-3-12(11-19)4-6-13/h3-6,11H,7-10H2,1-2H3

IUPAC InChI key

YLCTXUGWTWGVFY-UHFFFAOYSA-N
V3B

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-08

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned