Chemical Components in the PDB

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8JF : Summary

Code

8JF

One-letter code

X

Molecule name

N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide
OpenEye OEToolkits 2.0.7 ~{N}-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]ethanamide

Formula

C18 H17 N3 O

Formal charge

0

Molecular weight

291.347 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2cnc1cc(NC(=O)C)nc(c1c2)c3c(C)c(C)ccc3
SMILES CACTVS 3.385 CC(=O)Nc1cc2ncccc2c(n1)c3cccc(C)c3C
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1C)c2c3cccnc3cc(n2)NC(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)Nc1cc2ncccc2c(n1)c3cccc(C)c3C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1C)c2c3cccnc3cc(n2)NC(=O)C

IUPAC InChI

InChI=1S/C18H17N3O/c1-11-6-4-7-14(12(11)2)18-15-8-5-9-19-16(15)10-17(21-18)20-13(3)22/h4-10H,1-3H3,(H,20,21,22)

IUPAC InChI key

PKMWVRXJFLQNGE-UHFFFAOYSA-N
8JF

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-25

Last modified at

2020-03-27

Status

Released

Obsoleted

Not Assigned