Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

62P : Summary

Code

62P

One-letter code

X

Molecule name

6-[(5-CHLORO-3-METHYL-1-BENZOFURAN-2-YL)SULFONYL]PYRIDAZIN-3(2H)-ONE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]pyridazin-3(2H)-one
OpenEye OEToolkits 1.5.0 6-[(5-chloro-3-methyl-1-benzofuran-2-yl)sulfonyl]-2H-pyridazin-3-one

Formula

C13 H9 Cl N2 O4 S

Formal charge

0

Molecular weight

324.74 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=CC(=NN1)S(=O)(=O)c3oc2ccc(Cl)cc2c3C
SMILES CACTVS 3.341 Cc1c2cc(Cl)ccc2oc1[S](=O)(=O)C3=NNC(=O)C=C3
SMILES OpenEye OEToolkits 1.5.0 Cc1c2cc(ccc2oc1S(=O)(=O)C3=NNC(=O)C=C3)Cl
Canonical SMILES CACTVS 3.341 Cc1c2cc(Cl)ccc2oc1[S](=O)(=O)C3=NNC(=O)C=C3
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2cc(ccc2oc1S(=O)(=O)C3=NNC(=O)C=C3)Cl

IUPAC InChI

InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)

IUPAC InChI key

FXFPQPNUMWQRAO-UHFFFAOYSA-N
62P

wwPDB Information

Atom count

30 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-04-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned