Chemical Components in the PDB

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949 : Summary

Code

949

One-letter code

X

Molecule name

4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide

Synonyms

Polmacoxib

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide

Formula

C18 H16 F N O4 S

Formal charge

0

Molecular weight

361.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC1(C)OC(=C(C1=O)c2cccc(F)c2)c3ccc(cc3)[S](N)(=O)=O
SMILES OpenEye OEToolkits 2.0.5 CC1(C(=O)C(=C(O1)c2ccc(cc2)S(=O)(=O)N)c3cccc(c3)F)C
Canonical SMILES CACTVS 3.385 CC1(C)OC(=C(C1=O)c2cccc(F)c2)c3ccc(cc3)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 CC1(C(=O)C(=C(O1)c2ccc(cc2)S(=O)(=O)N)c3cccc(c3)F)C

IUPAC InChI

InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)

IUPAC InChI key

IJWPAFMIFNSIGD-UHFFFAOYSA-N
949

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-22

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned