Chemical Components in the PDB

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4AN : Summary

Code

4AN

One-letter code

X

Molecule name

6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE

Synonyms

4-AMINO-1,8-NAPHTHALIMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-amino-1H-benzo[de]isoquinoline-1,3(2H)-dione

Formula

C12 H8 N2 O2

Formal charge

0

Molecular weight

212.204 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c3c(c(cc1)N)cccc3C(=O)N2
SMILES CACTVS 3.341 Nc1ccc2C(=O)NC(=O)c3cccc1c23
SMILES OpenEye OEToolkits 1.5.0 c1cc2c(ccc3c2c(c1)C(=O)NC3=O)N
Canonical SMILES CACTVS 3.341 Nc1ccc2C(=O)NC(=O)c3cccc1c23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(ccc3c2c(c1)C(=O)NC3=O)N

IUPAC InChI

InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)

IUPAC InChI key

SSMIFVHARFVINF-UHFFFAOYSA-N
4AN

wwPDB Information

Atom count

24 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned