Chemical Components in the PDB

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G12 : Summary

Code

G12

One-letter code

X

Molecule name

3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE

Synonyms

3,8-DIBROMO-7-HYDROXY-4-METHYLCHROMEN-2-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 3,8-dibromo-7-hydroxy-4-methyl-2H-chromen-2-one
OpenEye OEToolkits 1.5.0 3,8-dibromo-7-hydroxy-4-methyl-chromen-2-one

Formula

C10 H6 Br2 O3

Formal charge

0

Molecular weight

333.961 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc2c(O)ccc1c2OC(=O)C(Br)=C1C
SMILES CACTVS 3.341 CC1=C(Br)C(=O)Oc2c(Br)c(O)ccc12
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)Oc2c1ccc(c2Br)O)Br
Canonical SMILES CACTVS 3.341 CC1=C(Br)C(=O)Oc2c(Br)c(O)ccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)Oc2c1ccc(c2Br)O)Br

IUPAC InChI

InChI=1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3

IUPAC InChI key

MSOLROYRAHCJNK-UHFFFAOYSA-N
G12

wwPDB Information

Atom count

21 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-06-28

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned