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789 : Summary

Code

789

One-letter code

X

Molecule name

3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1H-inden-1-one
OpenEye OEToolkits 1.5.0 3-bromo-6-hydroxy-2-(4-hydroxyphenyl)inden-1-one

Formula

C15 H9 Br O3

Formal charge

0

Molecular weight

317.134 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 BrC=2c1ccc(O)cc1C(=O)C=2c3ccc(O)cc3
SMILES CACTVS 3.341 Oc1ccc(cc1)C2=C(Br)c3ccc(O)cc3C2=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C2=C(c3ccc(cc3C2=O)O)Br)O
Canonical SMILES CACTVS 3.341 Oc1ccc(cc1)C2=C(Br)c3ccc(O)cc3C2=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C2=C(c3ccc(cc3C2=O)O)Br)O

IUPAC InChI

InChI=1S/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H

IUPAC InChI key

DHPCBFMFERFZLR-UHFFFAOYSA-N
789

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

2005-04-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned