Chemical Components in the PDB

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KXH : Summary

Code

KXH

One-letter code

X

Molecule name

ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate

Formula

C16 H19 Cl2 N3 O2

Formal charge

0

Molecular weight

356.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)c1cn(CCCCN)nc1c2ccc(Cl)c(Cl)c2
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1cn(nc1c2ccc(c(c2)Cl)Cl)CCCCN
Canonical SMILES CACTVS 3.385 CCOC(=O)c1cn(CCCCN)nc1c2ccc(Cl)c(Cl)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1cn(nc1c2ccc(c(c2)Cl)Cl)CCCCN

IUPAC InChI

InChI=1S/C16H19Cl2N3O2/c1-2-23-16(22)12-10-21(8-4-3-7-19)20-15(12)11-5-6-13(17)14(18)9-11/h5-6,9-10H,2-4,7-8,19H2,1H3

IUPAC InChI key

XOCDXRVHDVXMSJ-UHFFFAOYSA-N
KXH

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-07-03

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned