Chemical Components in the PDB

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2HQ : Summary

Code

2HQ

One-letter code

X

Molecule name

5-chloro-1H-indole-2,3-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 5-chloro-1H-indole-2,3-dione
OpenEye OEToolkits 1.7.6 5-chloranyl-1H-indole-2,3-dione

Formula

C8 H4 Cl N O2

Formal charge

0

Molecular weight

181.576 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc2c(cc1)NC(=O)C2=O
SMILES CACTVS 3.370 Clc1ccc2NC(=O)C(=O)c2c1
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)C(=O)C(=O)N2
Canonical SMILES CACTVS 3.370 Clc1ccc2NC(=O)C(=O)c2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1Cl)C(=O)C(=O)N2

IUPAC InChI

InChI=1S/C8H4ClNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)

IUPAC InChI key

XHDJYQWGFIBCEP-UHFFFAOYSA-N
2HQ

wwPDB Information

Atom count

16 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-22

Last modified at

2013-11-01

Status

Released

Obsoleted

Not Assigned