Chemical Components in the PDB

pdbe.org/chem
spacer

5PN : Summary

Code

5PN

One-letter code

X

Molecule name

7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one

Synonyms

5-Pyridoxolactone

Systematic names

ProgramVersionName
ACDLabs 12.01 7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one
OpenEye OEToolkits 1.7.6 6-methyl-7-oxidanyl-1H-furo[3,4-c]pyridin-3-one

Formula

C8 H7 N O3

Formal charge

0

Molecular weight

165.146 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1OCc2c1cnc(c2O)C
SMILES CACTVS 3.370 Cc1ncc2C(=O)OCc2c1O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c2c(cn1)C(=O)OC2)O
Canonical SMILES CACTVS 3.370 Cc1ncc2C(=O)OCc2c1O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c2c(cn1)C(=O)OC2)O

IUPAC InChI

InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3

IUPAC InChI key

PPAXBSPBIWBREI-UHFFFAOYSA-N
5PN

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned