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7NC : Summary

Code

7NC

One-letter code

X

Molecule name

4-methyl-2-(2-naphthalen-1-yl-2-oxidanylidene-ethyl)sulfanyl-1~{H}-pyrimidin-6-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-methyl-2-(2-naphthalen-1-yl-2-oxidanylidene-ethyl)sulfanyl-1~{H}-pyrimidin-6-one

Formula

C17 H14 N2 O2 S

Formal charge

0

Molecular weight

310.37 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3ccccc23
SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3c2cccc3
Canonical SMILES CACTVS 3.385 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3ccccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3c2cccc3

IUPAC InChI

InChI=1S/C17H14N2O2S/c1-11-9-16(21)19-17(18-11)22-10-15(20)14-8-4-6-12-5-2-3-7-13(12)14/h2-9H,10H2,1H3,(H,18,19,21)

IUPAC InChI key

KKPLVAUVHOSUPR-UHFFFAOYSA-N
7NC

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

2016-12-01

Last modified at

2017-09-01

Status

Released

Obsoleted

Not Assigned