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- ChemComp-1FA: [(7-{[2-(3-MORPHOLIN-4-YLPROP-1-YN-1-YL)-6-{[4-(TRIFLUOROMETHYL)P... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1FA
NameName: [(7-{[2-(3-morpholin-4-ylprop-1-yn-1-yl)-6-{[4-(trifluoromethyl)phenyl]ethynyl}pyridin-4-yl]thio}-2,3-dihydro-1H-inden-
Synonyms: {7-[2-(3-MORPHOLIN-4-YL-PROP-1-YNYL)-6-(4-TRIFLUOROMETHYL-PHENYLETHYNYL) -PYRIDIN-4-YLSULFANYL]-INDAN-4-YLOXY}-ACETIC

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Chemical information

Composition
Formula: C32H27F3N2O4S / Number of atoms: 69 / Formula weight: 592.628 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1FA / Ideal coordinates details: Corina V3.40
History
Create componentJun 6, 2007
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04FC(F)(F)c5ccc(C#Cc4nc(C#CCN1CCOCC1)cc(Sc2ccc(OCC(=O)O)c3c2CCC3)c4)cc5
CACTVS 3.341OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15
OpenEye OEToolkits 1.5.0c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4ccc(c5c4CCC5)OCC(=O)O)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.341OC(=O)COc1ccc(Sc2cc(nc(c2)C#Cc3ccc(cc3)C(F)(F)F)C#CCN4CCOCC4)c5CCCc15
OpenEye OEToolkits 1.5.0c1cc(ccc1C#Cc2cc(cc(n2)C#CCN3CCOCC3)Sc4ccc(c5c4CCC5)OCC(=O)O)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C32H27F3N2O4S/c33-32(34,35)23-9-6-22(7-10-23)8-11-25-20-26(19-24(36-25)3-2-14-37-15-17-40-18-16-37)42-30-13-12-29(41-21-31(38)39)27-4-1-5-28(27)30/h6-7,9-10,12-13,19-20H,1,4-5,14-18,21H2,(H,38,39)

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InChIKey

InChI 1.03AKQAEZPFLKFQCZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(7-{[2-(3-morpholin-4-ylprop-1-yn-1-yl)-6-{[4-(trifluoromethyl)phenyl]ethynyl}pyridin-4-yl]sulfanyl}-2,3-dihydro-1H-inden-4-yl)oxy]acetic acid
OpenEye OEToolkits 1.5.02-[[7-[2-(3-morpholin-4-ylprop-1-ynyl)-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridin-4-yl]sulfanyl-2,3-dihydro-1H-inden-4-yl]oxy]ethanoic acid

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PDB-2q5g:
Ligand binding domain of PPAR delta receptor in complex with a partial agonist

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