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- ChemComp-U6O: 2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiop... -

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Basic information

EntryDatabase: PDB chemical components / ID: U6O
NameName: 2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C18H19N3O4S / Number of atoms: 45 / Formula weight: 373.426 / Formal charge: 0
Others

7fxu

Type: non-polymer / PDB classification: HETAIN / Three letter code: U6O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FXU
History
Create componentMay 9, 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(Nc1sc(C)c(C)c1c1nc(no1)C1CC1)C=1CCCC=1C(=O)O
CACTVS 3.385Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4
OpenEye OEToolkits 2.0.7Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCC4)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385Cc1sc(NC(=O)C2=C(CCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4
OpenEye OEToolkits 2.0.7Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCC4)C(=O)O)C

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InChI

InChI 1.06InChI=1S/C18H19N3O4S/c1-8-9(2)26-17(13(8)16-19-14(21-25-16)10-6-7-10)20-15(22)11-4-3-5-12(11)18(23)24/h10H,3-7H2,1-2H3,(H,20,22)(H,23,24)

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InChIKey

InChI 1.06RYWRDPDRJFAYQY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
OpenEye OEToolkits 2.0.72-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethyl-thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-7fxu:
Crystal Structure of human FABP4 in complex with 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES C1(=C(C)C(=C(S1)NC(=O)C1=C(CCC1)C(=O)O)C1=NC(=NO1)C1CC1)C with IC50=0.00967858 microM

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