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- ChemComp-Q4X: 5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q4X
NameName: 5-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid

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Chemical information

Composition
Formula: C20H19F2N3O5S / Number of atoms: 50 / Formula weight: 451.444 / Formal charge: 0
Others

7fx5

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q4X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FX5
History
Create componentMay 5, 2023
Initial releaseJun 14, 2023
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 12.01O=C(O)C=1CCOCC=1C(=O)Nc1sc2CC(F)(F)CCc2c1c1nc(no1)C1CC1
CACTVS 3.385OC(=O)C1=C(COCC1)C(=O)Nc2sc3CC(F)(F)CCc3c2c4onc(n4)C5CC5
OpenEye OEToolkits 2.0.7C1CC(Cc2c1c(c(s2)NC(=O)C3=C(CCOC3)C(=O)O)c4nc(no4)C5CC5)(F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)C1=C(COCC1)C(=O)Nc2sc3CC(F)(F)CCc3c2c4onc(n4)C5CC5
OpenEye OEToolkits 2.0.7C1CC(Cc2c1c(c(s2)NC(=O)C3=C(CCOC3)C(=O)O)c4nc(no4)C5CC5)(F)F

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InChI

InChI 1.06InChI=1S/C20H19F2N3O5S/c21-20(22)5-3-11-13(7-20)31-18(14(11)17-23-15(25-30-17)9-1-2-9)24-16(26)12-8-29-6-4-10(12)19(27)28/h9H,1-8H2,(H,24,26)(H,27,28)

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InChIKey

InChI 1.06QAECXAUIHCLYIS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}-3,6-dihydro-2H-pyran-4-carboxylic acid
OpenEye OEToolkits 2.0.75-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-bis(fluoranyl)-5,7-dihydro-4~{H}-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2~{H}-pyran-4-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7fx5:
Crystal Structure of human FABP4 in complex with 5-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]-3,6-dihydro-2H-pyran-4-carboxylic acid, i.e. SMILES C1C(CC2=C(C1)C(=C(S2)NC(=O)C1=C(CCOC1)C(=O)O)C1=NC(=NO1)C1CC1)(F)F with IC50=0.182863 microM

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