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- ChemComp-GWF: Tropifexor -

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Basic information

EntryDatabase: PDB chemical components / ID: GWF
NameName: Tropifexor
Commentagonist*YM

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Chemical information

Composition
Formula: C29H25F4N3O5S / Number of atoms: 67 / Formula weight: 603.585 / Formal charge: 0
Others

7d42

Type: non-polymer / PDB classification: HETAIN / Three letter code: GWF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D42
History
Create componentSep 29, 2020
Initial releaseDec 2, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / GtoPharmacology / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC(=O)c1cc(F)c2nc(sc2c1)N3[CH]4CC[CH]3C[CH](C4)OCc5c(onc5c6ccccc6OC(F)(F)F)C7CC7
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2c(c(on2)C3CC3)COC4CC5CCC(C4)N5c6nc7c(cc(cc7s6)C(=O)O)F)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cc(F)c2nc(sc2c1)N3[C@@H]4CC[C@H]3C[C@H](C4)OCc5c(onc5c6ccccc6OC(F)(F)F)C7CC7
OpenEye OEToolkits 2.0.7c1ccc(c(c1)c2c(c(on2)C3CC3)COC4C[C@H]5CC[C@@H](C4)N5c6nc7c(cc(cc7s6)C(=O)O)F)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+

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InChIKey

InChI 1.03VYLOOGHLKSNNEK-PIIMJCKOSA-N

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PDB entries

Showing all 1 items

PDB-7d42:
Structural basis of tropifexor as a potent and selective agonist for farnesoid X receptor

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