cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid (Q27459828)

CHEMBL452882 (English)

19 October 2016

chemical formula

C₂₉H₂₉F₆NO₅S

1 reference

stated in

RCSB protein data bank

PDB ligand ID

E2M

16 February 2021

canonical SMILES

OC(=O)C1CCC(COC2=CC=CC=C2SC3=CC=C(C=CC(=O)N4CCOCC4)C(=C3C(F)(F)F)C(F)(F)F)CC1

1 reference

CHEMBL452882 (English)

19 October 2016

isomeric SMILES

OC(=O)[C@@H]1CC[C@H](COC2=CC=CC=C2SC3=CC=C(/C=C/C(=O)N4CCOCC4)C(=C3C(F)(F)F)C(F)(F)F)CC1

1 reference

CHEMBL452882 (English)

InChI=1S/C29H29F6NO5S/c30-28(31,32)25-19(10-12-24(37)36-13-15-40-16-14-36)9-11-23(26(25)29(33,34)35)42-22-4-2-1-3-21(22)41-17-18-5-7-20(8-6-18)27(38)39/h1-4,9-12,18,20H,5-8,13-17H2,(H,38,39)/b12-10+/t18-,20+

19 October 2016

Identifiers

InChI

1 reference

CHEMBL452882 (English)

AXSOGTWJBSDWJQ-WZEPYWGYSA-N

19 October 2016

InChIKey

1 reference

CHEMBL452882 (English)

19 October 2016

1 reference

cis-4-{[2-({4-[(1E)-3-(4-Morpholinyl)-3-oxo-1-propen-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid (English)

19 October 2016

1 reference