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- ChemComp-IUS: (1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyc... -

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Basic information

EntryDatabase: PDB chemical components / ID: IUS
NameName: (1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide

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Chemical information

Composition
Formula: C35H41F4N3O4 / Number of atoms: 87 / Formula weight: 643.711 / Formal charge: 0
Others

7trb

Type: non-polymer / PDB classification: HETAIN / Three letter code: IUS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TRB
History
Create componentJan 31, 2022
Initial releaseJun 29, 2022
External linksUniChem / ChemSpider / 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 12.01CC(C)(O)c1ccc(cc1)c1cc(ccc1)N(CC12CCC(CC1)(CC2)c1nc(on1)C(C)(C)F)C(=O)C1CC(O)(C1)C(F)(F)F
CACTVS 3.385CC(C)(O)c1ccc(cc1)c2cccc(c2)N(CC34CCC(CC3)(CC4)c5noc(n5)C(C)(C)F)C(=O)[CH]6C[C](O)(C6)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)(c1ccc(cc1)c2cccc(c2)N(CC34CCC(CC3)(CC4)c5nc(on5)C(C)(C)F)C(=O)C6CC(C6)(C(F)(F)F)O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)c1ccc(cc1)c2cccc(c2)N(CC34CCC(CC3)(CC4)c5noc(n5)C(C)(C)F)C(=O)[C@H]6C[C@@](O)(C6)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)(c1ccc(cc1)c2cccc(c2)N(CC34CCC(CC3)(CC4)c5nc(on5)C(C)(C)F)C(=O)C6CC(C6)(C(F)(F)F)O)O

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InChI

InChI 1.03InChI=1S/C35H41F4N3O4/c1-30(2,36)29-40-28(41-46-29)33-15-12-32(13-16-33,14-17-33)21-42(27(43)24-19-34(45,20-24)35(37,38)39)26-7-5-6-23(18-26)22-8-10-25(11-9-22)31(3,4)44/h5-11,18,24,44-45H,12-17,19-21H2,1-4H3/t24-,32-,33+,34+

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InChIKey

InChI 1.03AEMZJBZKICOPPC-OIFGHDHESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide
OpenEye OEToolkits 2.0.7~{N}-[[4-[5-(2-fluoranylpropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-oxidanyl-~{N}-[3-[4-(2-oxidanylpropan-2-yl)phenyl]phenyl]-3-(trifluoromethyl)cyclobutane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-7trb:
CRYSTAL STRUCTURE OF FARNESOID X-ACTIVATED RECEPTOR COMPLEXED WITH COMPOUND-32 AKA (1S,3S)-N-({4-[5-(2-FLUOROPR OPAN-2-YL)-1,2,4-OXADIAZOL-3-YL]BICYCLO[2.2.2]OCTAN-1-YL}M ETHYL)-3-HYDROXY-N-[4'-(2-HYDROXYPROPAN-2-YL)-[1,1'-BIPHEN YL]-3-YL]-3-(TRIFLUOROMETHYL)CYCLOBUTANE-1-CARBOXAMIDE

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