Chemical Components in the PDB

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609 : Summary

Code

609

One-letter code

X

Molecule name

7-oxo-7H-benzimidazo[2,1-a]benz[de]isoquinoline-3-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 7-oxo-7H-benzimidazo[2,1-a]benzo[de]isoquinoline-3-carboxylic acid

Formula

C19 H10 N2 O3

Formal charge

0

Molecular weight

314.294 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c5c3cccc4C(=O)n1c(nc2ccccc12)c(c34)cc5
SMILES CACTVS 3.341 OC(=O)c1ccc2c3nc4ccccc4n3C(=O)c5cccc1c25
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)nc-3n2C(=O)c4cccc5c4c3ccc5C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1ccc2c3nc4ccccc4n3C(=O)c5cccc1c25
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)nc-3n2C(=O)c4cccc5c4c3ccc5C(=O)O

IUPAC InChI

InChI=1S/C19H10N2O3/c22-18-13-5-3-4-10-11(19(23)24)8-9-12(16(10)13)17-20-14-6-1-2-7-15(14)21(17)18/h1-9H,(H,23,24)

IUPAC InChI key

MYKOWOGZBMOVBJ-UHFFFAOYSA-N
609

wwPDB Information

Atom count

34 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned