Chemical Components in the PDB

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M29 : Summary

Code

M29

One-letter code

X

Molecule name

ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE

Synonyms

4-PROPYL BENZENESULFONAMIDE ETHYL ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 ethyl 3-(4-sulfamoylphenyl)propanoate
OpenEye OEToolkits 1.5.0 ethyl 3-(4-sulfamoylphenyl)propanoate

Formula

C11 H15 N O4 S

Formal charge

0

Molecular weight

257.306 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(cc1)CCC(=O)OCC)N
SMILES CACTVS 3.341 CCOC(=O)CCc1ccc(cc1)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)CCc1ccc(cc1)S(=O)(=O)N
Canonical SMILES CACTVS 3.341 CCOC(=O)CCc1ccc(cc1)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCOC(=O)CCc1ccc(cc1)S(=O)(=O)N

IUPAC InChI

InChI=1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)

IUPAC InChI key

OJBJALUJMRMNIR-UHFFFAOYSA-N
M29

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-30

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned