Chemical Components in the PDB

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EC9 : Summary

Code

EC9

One-letter code

X

Molecule name

N-[8-oxidanyl-4-(pyridin-2-ylamino)quinolin-2-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[8-oxidanyl-4-(pyridin-2-ylamino)quinolin-2-yl]ethanamide

Formula

C16 H14 N4 O2

Formal charge

0

Molecular weight

294.308 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)Nc1cc(Nc2ccccn2)c3cccc(O)c3n1
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cc(c2cccc(c2n1)O)Nc3ccccn3
Canonical SMILES CACTVS 3.385 CC(=O)Nc1cc(Nc2ccccn2)c3cccc(O)c3n1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1cc(c2cccc(c2n1)O)Nc3ccccn3

IUPAC InChI

InChI=1S/C16H14N4O2/c1-10(21)18-15-9-12(19-14-7-2-3-8-17-14)11-5-4-6-13(22)16(11)20-15/h2-9,22H,1H3,(H2,17,18,19,20,21)

IUPAC InChI key

PWXUANZRXPWYEG-UHFFFAOYSA-N
EC9

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-10

Last modified at

2020-12-04

Status

Released

Obsoleted

Not Assigned