Chemical Components in the PDB

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RCX : Summary

Code

RCX

One-letter code

X

Molecule name

Rofecoxib

Synonyms

Vioxx

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 3-(4-methylsulfonylphenyl)-4-phenyl-2~{H}-furan-5-one

Formula

C17 H14 O4 S

Formal charge

0

Molecular weight

314.356 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.5 CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.5 CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3

IUPAC InChI

InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3

IUPAC InChI key

RZJQGNCSTQAWON-UHFFFAOYSA-N
RCX

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2016-06-21

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned