Chemical Components in the PDB

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M28 : Summary

Code

M28

One-letter code

X

Molecule name

3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID

Synonyms

P-CARBOXYETHYLBENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(4-sulfamoylphenyl)propanoic acid
OpenEye OEToolkits 1.5.0 3-(4-sulfamoylphenyl)propanoic acid

Formula

C9 H11 N O4 S

Formal charge

0

Molecular weight

229.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(c1ccc(cc1)CCC(=O)O)N
SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(CCC(O)=O)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCC(=O)O)S(=O)(=O)N
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)c1ccc(CCC(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCC(=O)O)S(=O)(=O)N

IUPAC InChI

InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14)

IUPAC InChI key

JUEONDBIBADVGD-UHFFFAOYSA-N
M28

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-10-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned