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.

KMF : Summary

Code

KMF

One-letter code

X

Molecule name

N-[2-(4-acetylpiperazin-1-yl)ethyl]naphthalene-1-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(4-acetylpiperazin-1-yl)ethyl]naphthalene-1-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-[2-(4-ethanoylpiperazin-1-yl)ethyl]naphthalene-1-carboxamide

Formula

C19 H23 N3 O2

Formal charge

0

Molecular weight

325.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(=O)N1CCN(CCNC(=O)c2cccc3ccccc32)CC1
SMILES CACTVS 3.385 CC(=O)N1CCN(CCNC(=O)c2cccc3ccccc23)CC1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)CCNC(=O)c2cccc3c2cccc3
Canonical SMILES CACTVS 3.385 CC(=O)N1CCN(CCNC(=O)c2cccc3ccccc23)CC1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N1CCN(CC1)CCNC(=O)c2cccc3c2cccc3

IUPAC InChI

InChI=1S/C19H23N3O2/c1-15(23)22-13-11-21(12-14-22)10-9-20-19(24)18-8-4-6-16-5-2-3-7-17(16)18/h2-8H,9-14H2,1H3,(H,20,24)

IUPAC InChI key

FZEKPYMSMRNNKF-UHFFFAOYSA-N
KMF

wwPDB Information

Atom count

47 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-14

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned