Chemical Components in the PDB

pdbe.org/chem
spacer

EQL : Summary

Code

EQL

One-letter code

X

Molecule name

1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1,3-bis(oxidanylidene)benzo[de]isoquinoline-6,7-dicarboxylic acid

Formula

C14 H7 N O6

Formal charge

0

Molecular weight

285.208 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccc2C(=O)NC(=O)c3ccc(C(O)=O)c1c23
SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(ccc3c2c1C(=O)NC3=O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1ccc2C(=O)NC(=O)c3ccc(C(O)=O)c1c23
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(ccc3c2c1C(=O)NC3=O)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C14H7NO6/c16-11-5-1-3-7(13(18)19)10-8(14(20)21)4-2-6(9(5)10)12(17)15-11/h1-4H,(H,18,19)(H,20,21)(H,15,16,17)

IUPAC InChI key

NFOKRVXFAWSKMU-UHFFFAOYSA-N
EQL

wwPDB Information

Atom count

28 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-21

Last modified at

2020-06-19

Status

Released

Obsoleted

Not Assigned