Chemical Components in the PDB

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9E5 : Summary

Code

9E5

One-letter code

X

Molecule name

3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide

Formula

C19 H20 N2 O4 S

Formal charge

0

Molecular weight

372.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc2c(C)c(oc2c1C)C(=O)NCc3ccc(cc3)[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c(oc2c1C)C(=O)NCc3ccc(cc3)S(=O)(=O)N)C
Canonical SMILES CACTVS 3.385 Cc1ccc2c(C)c(oc2c1C)C(=O)NCc3ccc(cc3)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c(oc2c1C)C(=O)NCc3ccc(cc3)S(=O)(=O)N)C

IUPAC InChI

InChI=1S/C19H20N2O4S/c1-11-4-9-16-13(3)18(25-17(16)12(11)2)19(22)21-10-14-5-7-15(8-6-14)26(20,23)24/h4-9H,10H2,1-3H3,(H,21,22)(H2,20,23,24)

IUPAC InChI key

UTFNKOUSVJRLOG-UHFFFAOYSA-N
9E5

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-11

Last modified at

2018-01-12

Status

Released

Obsoleted

Not Assigned