Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

7NE : Summary

Code

7NE

One-letter code

X

Molecule name

ethyl 2-(naphthalen-2-ylamino)-4-oxidanylidene-furan-3-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ethyl 2-(naphthalen-2-ylamino)-4-oxidanylidene-furan-3-carboxylate

Formula

C17 H15 N O4

Formal charge

0

Molecular weight

297.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)C1=C(Nc2ccc3ccccc3c2)OCC1=O
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)C1=C(OCC1=O)Nc2ccc3ccccc3c2
Canonical SMILES CACTVS 3.385 CCOC(=O)C1=C(Nc2ccc3ccccc3c2)OCC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)C1=C(OCC1=O)Nc2ccc3ccccc3c2

IUPAC InChI

InChI=1S/C17H15NO4/c1-2-21-17(20)15-14(19)10-22-16(15)18-13-8-7-11-5-3-4-6-12(11)9-13/h3-9,18H,2,10H2,1H3

IUPAC InChI key

KDQAZKWASGPNFD-UHFFFAOYSA-N
7NE

wwPDB Information

Atom count

37 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-21

Last modified at

2023-02-17

Status

Released

Obsoleted

Not Assigned