Chemical Components in the PDB

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1A3 : Summary

Code

1A3

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C16 H14 N2 O3 S2

Formal charge

0

Molecular weight

346.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C3SC=C(c2cc(NS(=O)(=O)Cc1ccccc1)ccc2)N3
SMILES CACTVS 3.370 O=C1NC(=CS1)c2cccc(N[S](=O)(=O)Cc3ccccc3)c2
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CS(=O)(=O)Nc2cccc(c2)C3=CSC(=O)N3
Canonical SMILES CACTVS 3.370 O=C1NC(=CS1)c2cccc(N[S](=O)(=O)Cc3ccccc3)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CS(=O)(=O)Nc2cccc(c2)C3=CSC(=O)N3

IUPAC InChI

InChI=1S/C16H14N2O3S2/c19-16-17-15(10-22-16)13-7-4-8-14(9-13)18-23(20,21)11-12-5-2-1-3-6-12/h1-10,18H,11H2,(H,17,19)

IUPAC InChI key

UZACLOFDRFURFZ-UHFFFAOYSA-N
1A3

wwPDB Information

Atom count

37 (23 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