Chemical Components in the PDB

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JHK : Summary

Code

JHK

One-letter code

X

Molecule name

~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide

Formula

C21 H19 N5 O

Formal charge

0

Molecular weight

357.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34
SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cncc4
Canonical SMILES CACTVS 3.385 CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4ccncc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)Cn1cc(cn1)c2ccc(cc2)c3cncc4c3cncc4

IUPAC InChI

InChI=1S/C21H19N5O/c1-25(2)21(27)14-26-13-18(10-24-26)15-3-5-16(6-4-15)19-12-23-9-17-7-8-22-11-20(17)19/h3-13H,14H2,1-2H3

IUPAC InChI key

OQOHDKVDMBADIN-UHFFFAOYSA-N
JHK

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-26

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned