Chemical Components in the PDB

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18U : Summary

Code

18U

One-letter code

X

Molecule name

3-[(4-carboxybenzyl)sulfamoyl]thiophene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(4-carboxybenzyl)sulfamoyl]thiophene-2-carboxylic acid
OpenEye OEToolkits 1.7.6 3-[(4-carboxyphenyl)methylsulfamoyl]thiophene-2-carboxylic acid

Formula

C13 H11 N O6 S2

Formal charge

0

Molecular weight

341.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1c(scc1)C(=O)O)NCc2ccc(C(=O)O)cc2
SMILES CACTVS 3.370 OC(=O)c1ccc(CN[S](=O)(=O)c2ccsc2C(O)=O)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNS(=O)(=O)c2ccsc2C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1ccc(CN[S](=O)(=O)c2ccsc2C(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1CNS(=O)(=O)c2ccsc2C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C13H11NO6S2/c15-12(16)9-3-1-8(2-4-9)7-14-22(19,20)10-5-6-21-11(10)13(17)18/h1-6,14H,7H2,(H,15,16)(H,17,18)

IUPAC InChI key

BOCCCOLXVOSQOY-UHFFFAOYSA-N
18U

wwPDB Information

Atom count

33 (22 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