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4ML : Summary

Code

4ML

One-letter code

X

Molecule name

[(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 [(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid
OpenEye OEToolkits 1.5.0 2-[(2S)-2-methyl-5-oxo-furan-2-yl]ethanoic acid

Formula

C7 H8 O4

Formal charge

0

Molecular weight

156.136 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1OC(C=C1)(CC(=O)O)C
SMILES CACTVS 3.341 C[C]1(CC(O)=O)OC(=O)C=C1
SMILES OpenEye OEToolkits 1.5.0 CC1(C=CC(=O)O1)CC(=O)O
Canonical SMILES CACTVS 3.341 C[C@@]1(CC(O)=O)OC(=O)C=C1
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@]1(C=CC(=O)O1)CC(=O)O

IUPAC InChI

InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/t7-/m1/s1

IUPAC InChI key

FIKLRROSHXQNFN-SSDOTTSWSA-N
4ML

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-05-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned