Chemical Components in the PDB

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1MW : Summary

Code

1MW

One-letter code

X

Molecule name

3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-{[3-(4-carboxyphenyl)propyl]sulfamoyl}thiophene-2-carboxylic acid
OpenEye OEToolkits 1.7.6 3-[3-(4-carboxyphenyl)propylsulfamoyl]thiophene-2-carboxylic acid

Formula

C15 H15 N O6 S2

Formal charge

0

Molecular weight

369.413 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1c(scc1)C(=O)O)NCCCc2ccc(C(=O)O)cc2
SMILES CACTVS 3.370 OC(=O)c1ccc(CCCN[S](=O)(=O)c2ccsc2C(O)=O)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CCCNS(=O)(=O)c2ccsc2C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc(CCCN[S](=O)(=O)c2ccsc2C(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CCCNS(=O)(=O)c2ccsc2C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C15H15NO6S2/c17-14(18)11-5-3-10(4-6-11)2-1-8-16-24(21,22)12-7-9-23-13(12)15(19)20/h3-7,9,16H,1-2,8H2,(H,17,18)(H,19,20)

IUPAC InChI key

RHIBLGJRPQSXPL-UHFFFAOYSA-N
1MW

wwPDB Information

Atom count

39 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-02

Last modified at

2014-05-02

Status

Released

Obsoleted

Not Assigned