Chemical Components in the PDB

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ALR : Summary

Code

ALR

One-letter code

X

Molecule name

ALRESTATIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid

Formula

C14 H9 N O4

Formal charge

0

Molecular weight

255.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2c1c3c(ccc1)cccc3C(=O)N2CC(=O)O
SMILES CACTVS 3.341 OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
SMILES OpenEye OEToolkits 1.5.0 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CN1C(=O)c2cccc3cccc(C1=O)c23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2cccc3c2c(c1)C(=O)N(C3=O)CC(=O)O

IUPAC InChI

InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17)

IUPAC InChI key

GCUCIFQCGJIRNT-UHFFFAOYSA-N
ALR

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

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned