Chemical Components in the PDB

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3XX : Summary

Code

3XX

One-letter code

X

Molecule name

(2E)-2-ethylidene-4-hydroxy-5-methylfuran-3(2H)-one

Systematic names

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

Formula

C7 H8 O3

Formal charge

0

Molecular weight

140.137 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(\OC(=C1O)C)=C/C
SMILES CACTVS 3.370 CC=C1OC(=C(O)C1=O)C
SMILES OpenEye OEToolkits 1.7.6 CC=C1C(=O)C(=C(O1)C)O
Canonical SMILES CACTVS 3.370 C\C=C/1OC(=C(O)C/1=O)C
Canonical SMILES OpenEye OEToolkits 1.7.6 C/C=C/1\C(=O)C(=C(O1)C)O

IUPAC InChI

InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+

IUPAC InChI key

CWXWDRXNERDGHE-HWKANZROSA-N
3XX

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-20

Last modified at

2013-04-12

Status

Released

Obsoleted

Not Assigned