Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ZZ1 : Summary

Code

ZZ1

One-letter code

X

Molecule name

4-METHYL-2H-CHROMEN-2-ONE

Synonyms

4-METHYLUMBELLIFERYL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-methyl-2H-chromen-2-one
OpenEye OEToolkits 1.5.0 4-methylchromen-2-one

Formula

C10 H8 O2

Formal charge

0

Molecular weight

160.169 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2Oc1ccccc1C(=C2)C
SMILES CACTVS 3.341 CC1=CC(=O)Oc2ccccc12
SMILES OpenEye OEToolkits 1.5.0 CC1=CC(=O)Oc2c1cccc2
Canonical SMILES CACTVS 3.341 CC1=CC(=O)Oc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CC(=O)Oc2c1cccc2

IUPAC InChI

InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3

IUPAC InChI key

PSGQCCSGKGJLRL-UHFFFAOYSA-N
ZZ1

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-24

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned