Chemical Components in the PDB

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BHF : Summary

Code

BHF

One-letter code

X

Molecule name

2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-phenyl-4H-benzo[h]chromen-4-one
OpenEye OEToolkits 1.5.0 2-phenylbenzo[h]chromen-4-one

Formula

C19 H12 O2

Formal charge

0

Molecular weight

272.297 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1c4c(OC(=C1)c2ccccc2)c3ccccc3cc4
SMILES CACTVS 3.341 O=C1C=C(Oc2c1ccc3ccccc23)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C2=CC(=O)c3ccc4ccccc4c3O2
Canonical SMILES CACTVS 3.341 O=C1C=C(Oc2c1ccc3ccccc23)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)C2=CC(=O)c3ccc4ccccc4c3O2

IUPAC InChI

InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H

IUPAC InChI key

VFMMPHCGEFXGIP-UHFFFAOYSA-N
BHF

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-06-30

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned