Chemical Components in the PDB

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4MU : Summary

Code

4MU

One-letter code

X

Molecule name

7-hydroxy-4-methyl-2H-chromen-2-one

Synonyms

4-methylumbelliferone

Systematic names

ProgramVersionName
ACDLabs 10.04 7-hydroxy-4-methyl-2H-chromen-2-one
OpenEye OEToolkits 1.5.0 7-hydroxy-4-methyl-chromen-2-one

Formula

C10 H8 O3

Formal charge

0

Molecular weight

176.169 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2Oc1cc(O)ccc1C(=C2)C
SMILES CACTVS 3.341 CC1=CC(=O)Oc2cc(O)ccc12
SMILES OpenEye OEToolkits 1.5.0 CC1=CC(=O)Oc2c1ccc(c2)O
Canonical SMILES CACTVS 3.341 CC1=CC(=O)Oc2cc(O)ccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CC(=O)Oc2c1ccc(c2)O

IUPAC InChI

InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3

IUPAC InChI key

HSHNITRMYYLLCV-UHFFFAOYSA-N
4MU

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-06

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned