Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

431 : Summary

Code

431

One-letter code

X

Molecule name

2-(4-methylphenyl)-4H-chromen-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-methylphenyl)-4H-chromen-4-one
OpenEye OEToolkits 1.7.6 2-(4-methylphenyl)chromen-4-one

Formula

C16 H12 O2

Formal charge

0

Molecular weight

236.265 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c3c(OC(=C1)c2ccc(cc2)C)cccc3
SMILES CACTVS 3.370 Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2
Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)C2=CC(=O)c3ccccc3O2

IUPAC InChI

InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3

IUPAC InChI key

OPHKKQQCOYMLPW-UHFFFAOYSA-N
431

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-19

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned