Chemical Components in the PDB

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JPT : Summary

Code

JPT

One-letter code

X

Molecule name

6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one

Formula

C11 H10 O4 S

Formal charge

0

Molecular weight

238.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCC1=CC(=O)C(=C(Cc2cscc2)O1)O
SMILES OpenEye OEToolkits 2.0.7 c1cscc1CC2=C(C(=O)C=C(O2)CO)O
Canonical SMILES CACTVS 3.385 OCC1=CC(=O)C(=C(Cc2cscc2)O1)O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cscc1CC2=C(C(=O)C=C(O2)CO)O

IUPAC InChI

InChI=1S/C11H10O4S/c12-5-8-4-9(13)11(14)10(15-8)3-7-1-2-16-6-7/h1-2,4,6,12,14H,3,5H2

IUPAC InChI key

ULVBQNJLQXBOPK-UHFFFAOYSA-N
JPT

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-15

Last modified at

2020-01-17

Status

Released

Obsoleted

Not Assigned