Chemical Components in the PDB

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X3B : Summary

Code

X3B

One-letter code

X

Molecule name

2-methylidene-1,3-dioxane-4,4-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-methylidene-1,3-dioxane-4,4-diol

Formula

C5 H8 O4

Formal charge

0

Molecular weight

132.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC1(O)CCOC(=C)O1
SMILES OpenEye OEToolkits 2.0.7 C=C1OCCC(O1)(O)O
Canonical SMILES CACTVS 3.385 OC1(O)CCOC(=C)O1
Canonical SMILES OpenEye OEToolkits 2.0.7 C=C1OCCC(O1)(O)O

IUPAC InChI

InChI=1S/C5H8O4/c1-4-8-3-2-5(6,7)9-4/h6-7H,1-3H2

IUPAC InChI key

IMDAPZFNKPSNIF-UHFFFAOYSA-N
X3B

wwPDB Information

Atom count

17 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-31

Last modified at

2023-10-20

Status

Released

Obsoleted

Not Assigned