Chemical Components in the PDB

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SUZ : Summary

Code

SUZ

One-letter code

X

Molecule name

[(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid

Synonyms

SULINDAC

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid
OpenEye OEToolkits 1.7.0 2-[(3Z)-6-fluoro-2-methyl-3-[[4-[methylsulfinyl]phenyl]methylidene]inden-1-yl]ethanoic acid

Formula

C20 H17 F O3 S

Formal charge

0

Molecular weight

356.411 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(c1ccc(cc1)/C=C3\c2ccc(F)cc2C(=C3C)CC(=O)O)C
SMILES CACTVS 3.370 CC1=C(CC(O)=O)c2cc(F)ccc2C1=Cc3ccc(cc3)[S](C)=O
SMILES OpenEye OEToolkits 1.7.0 CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)S(=O)C)F)CC(=O)O
Canonical SMILES CACTVS 3.370 CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c3ccc(cc3)[S@@](C)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)[S@](=O)C)F)CC(=O)O

IUPAC InChI

InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/t25-/m1/s1

IUPAC InChI key

MLKXDPUZXIRXEP-LQVWSKNFSA-N
SUZ

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-18

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned