Chemical Components in the PDB

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1A4 : Summary

Code

1A4

One-letter code

X

Molecule name

N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide
OpenEye OEToolkits 1.7.6 N-[3-(2-oxidanylidene-3H-1,3-thiazol-4-yl)phenyl]thiophene-2-sulfonamide

Formula

C13 H10 N2 O3 S3

Formal charge

0

Molecular weight

338.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3SC=C(c2cc(NS(=O)(=O)c1sccc1)ccc2)N3
SMILES CACTVS 3.370 O=C1NC(=CS1)c2cccc(N[S](=O)(=O)c3sccc3)c2
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NS(=O)(=O)c2cccs2)C3=CSC(=O)N3
Canonical SMILES CACTVS 3.370 O=C1NC(=CS1)c2cccc(N[S](=O)(=O)c3sccc3)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)NS(=O)(=O)c2cccs2)C3=CSC(=O)N3

IUPAC InChI

InChI=1S/C13H10N2O3S3/c16-13-14-11(8-20-13)9-3-1-4-10(7-9)15-21(17,18)12-5-2-6-19-12/h1-8,15H,(H,14,16)

IUPAC InChI key

PSOFLBHWUXTHTE-UHFFFAOYSA-N
1A4

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-15

Last modified at

2013-03-29

Status

Released

Obsoleted

Not Assigned