Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

NZN : Summary

Code

NZN

One-letter code

X

Molecule name

N-Ethyl 4-((1-cycloheptyl-1,2-dihydropyrazol-3-one-5-yl)-amino)-4-oxo-butanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N~1~-(2-cycloheptyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl)-N~4~-ethylbutanediamide
OpenEye OEToolkits 2.0.4 ~{N}'-(2-cycloheptyl-5-oxidanylidene-1~{H}-pyrazol-3-yl)-~{N}-ethyl-butanediamide

Formula

C16 H26 N4 O3

Formal charge

0

Molecular weight

322.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCC)CCC(NC=1N(NC(C=1)=O)C2CCCCCC2)=O
SMILES CACTVS 3.385 CCNC(=O)CCC(=O)NC1=CC(=O)NN1C2CCCCCC2
SMILES OpenEye OEToolkits 2.0.4 CCNC(=O)CCC(=O)NC1=CC(=O)NN1C2CCCCCC2
Canonical SMILES CACTVS 3.385 CCNC(=O)CCC(=O)NC1=CC(=O)NN1C2CCCCCC2
Canonical SMILES OpenEye OEToolkits 2.0.4 CCNC(=O)CCC(=O)NC1=CC(=O)NN1C2CCCCCC2

IUPAC InChI

InChI=1S/C16H26N4O3/c1-2-17-14(21)9-10-15(22)18-13-11-16(23)19-20(13)12-7-5-3-4-6-8-12/h11-12H,2-10H2,1H3,(H,17,21)(H,18,22)(H,19,23)

IUPAC InChI key

LPNCMHPJRSJOIM-UHFFFAOYSA-N
NZN

wwPDB Information

Atom count

49 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-24

Last modified at

2016-09-30

Status

Released

Obsoleted

Not Assigned