Chemical Components in the PDB

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FSY : Summary

Code

FSY

One-letter code

X

Molecule name

fevipiprant

Synonyms

(2-methyl-1-{[4-(methylsulfonyl)-2-(trifluoromethyl)phenyl]methyl}-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2-methyl-1-{[4-(methylsulfonyl)-2-(trifluoromethyl)phenyl]methyl}-1H-pyrrolo[2,3-b]pyridin-3-yl)acetic acid
OpenEye OEToolkits 2.0.6 2-[2-methyl-1-[[4-methylsulfonyl-2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]ethanoic acid

Formula

C19 H17 F3 N2 O4 S

Formal charge

0

Molecular weight

426.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(Cc1c3c(n(c1C)Cc2ccc(cc2C(F)(F)F)S(=O)(=O)C)nccc3)=O
SMILES CACTVS 3.385 Cc1n(Cc2ccc(cc2C(F)(F)F)[S](C)(=O)=O)c3ncccc3c1CC(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c2cccnc2n1Cc3ccc(cc3C(F)(F)F)S(=O)(=O)C)CC(=O)O
Canonical SMILES CACTVS 3.385 Cc1n(Cc2ccc(cc2C(F)(F)F)[S](C)(=O)=O)c3ncccc3c1CC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c2cccnc2n1Cc3ccc(cc3C(F)(F)F)S(=O)(=O)C)CC(=O)O

IUPAC InChI

InChI=1S/C19H17F3N2O4S/c1-11-15(9-17(25)26)14-4-3-7-23-18(14)24(11)10-12-5-6-13(29(2,27)28)8-16(12)19(20,21)22/h3-8H,9-10H2,1-2H3,(H,25,26)

IUPAC InChI key

GFPPXZDRVCSVNR-UHFFFAOYSA-N
FSY

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-16

Last modified at

2018-09-28

Status

Released

Obsoleted

Not Assigned