Chemical Components in the PDB

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72V : Summary

Code

72V

One-letter code

X

Molecule name

1-methylindole-2,3-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 1-methylindole-2,3-dione

Formula

C9 H7 N O2

Formal charge

0

Molecular weight

161.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)C(=O)c2ccccc12
SMILES OpenEye OEToolkits 2.0.5 CN1c2ccccc2C(=O)C1=O
Canonical SMILES CACTVS 3.385 CN1C(=O)C(=O)c2ccccc12
Canonical SMILES OpenEye OEToolkits 2.0.5 CN1c2ccccc2C(=O)C1=O

IUPAC InChI

InChI=1S/C9H7NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h2-5H,1H3

IUPAC InChI key

VCYBVWFTGAZHGH-UHFFFAOYSA-N
72V

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-18

Last modified at

2017-03-10

Status

Released

Obsoleted

Not Assigned