Chemical Components in the PDB

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AQC : Summary

Code

AQC

One-letter code

X

Molecule name

9,10-dioxo-9,10-dihydroanthracene-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 10.04 9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
OpenEye OEToolkits 1.5.0 9,10-dioxoanthracene-2-carboxamide

Formula

C15 H9 N O3

Formal charge

0

Molecular weight

251.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)c3ccc2C(=O)c1c(cccc1)C(=O)c2c3
SMILES CACTVS 3.341 NC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)C(=O)N

IUPAC InChI

InChI=1S/C15H9NO3/c16-15(19)8-5-6-11-12(7-8)14(18)10-4-2-1-3-9(10)13(11)17/h1-7H,(H2,16,19)

IUPAC InChI key

RMBCGKBEXUZXEN-UHFFFAOYSA-N
AQC

wwPDB Information

Atom count

28 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned