Chemical Components in the PDB

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DIC : Summary

Code

DIC

One-letter code

X

Molecule name

3,4-DICHLOROISOCOUMARIN

Systematic names

ProgramVersionName
ACDLabs 10.04 3,4-dichloro-1H-isochromen-1-one
OpenEye OEToolkits 1.5.0 3,4-dichloroisochromen-1-one

Formula

C9 H4 Cl2 O2

Formal charge

0

Molecular weight

215.033 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClC=1OC(=O)c2ccccc2C=1Cl
SMILES CACTVS 3.341 ClC1=C(Cl)c2ccccc2C(=O)O1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=C(OC2=O)Cl)Cl
Canonical SMILES CACTVS 3.341 ClC1=C(Cl)c2ccccc2C(=O)O1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=C(OC2=O)Cl)Cl

IUPAC InChI

InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H

IUPAC InChI key

SUGXUUGGLDCZKB-UHFFFAOYSA-N
DIC

wwPDB Information

Atom count

17 (13 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