Chemical Components in the PDB

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COX : Summary

Code

COX

One-letter code

X

Molecule name

4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE

Synonyms

VALDECOXIB

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(5-methyl-3-phenylisoxazol-4-yl)benzenesulfonamide
OpenEye OEToolkits 1.5.0 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide

Formula

C16 H14 N2 O3 S

Formal charge

0

Molecular weight

314.359 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N)c3ccc(c2c(onc2c1ccccc1)C)cc3
SMILES CACTVS 3.341 Cc1onc(c2ccccc2)c1c3ccc(cc3)[S](N)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(no1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N
Canonical SMILES CACTVS 3.341 Cc1onc(c2ccccc2)c1c3ccc(cc3)[S](N)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(c(no1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N

IUPAC InChI

InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)

IUPAC InChI key

LNPDTQAFDNKSHK-UHFFFAOYSA-N
COX

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned