Chemical Components in the PDB

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H3M : Summary

Code

H3M

One-letter code

X

Molecule name

(5R)-5-hydroxy-3-methylfuran-2(5H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-5-hydroxy-3-methylfuran-2(5H)-one
OpenEye OEToolkits 1.7.6 (2R)-4-methyl-2-oxidanyl-2H-furan-5-one

Formula

C5 H6 O3

Formal charge

0

Molecular weight

114.099 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1OC(O)C=C1C
SMILES CACTVS 3.370 CC1=C[CH](O)OC1=O
SMILES OpenEye OEToolkits 1.7.6 CC1=CC(OC1=O)O
Canonical SMILES CACTVS 3.370 CC1=C[C@H](O)OC1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C[C@@H](OC1=O)O

IUPAC InChI

InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,4,6H,1H3/t4-/m1/s1

IUPAC InChI key

HQIZYPQNJWENRT-SCSAIBSYSA-N
H3M

wwPDB Information

Atom count

14 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-02

Last modified at

2013-10-18

Status

Released

Obsoleted

Not Assigned