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- ChemComp-WKW: 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: WKW
NameName: 2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C19H21N3O4S / Number of atoms: 48 / Formula weight: 387.453 / Formal charge: 0
Others

7g1j

Type: non-polymer / PDB classification: HETAIN / Three letter code: WKW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7G1J
History
Create componentMay 15, 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=1CCCCC=1C(=O)O
CACTVS 3.385Cc1sc(NC(=O)C2=C(CCCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4
OpenEye OEToolkits 2.0.7Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCCC4)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385Cc1sc(NC(=O)C2=C(CCCC2)C(O)=O)c(c1C)c3onc(n3)C4CC4
OpenEye OEToolkits 2.0.7Cc1c(sc(c1c2nc(no2)C3CC3)NC(=O)C4=C(CCCC4)C(=O)O)C

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InChI

InChI 1.06InChI=1S/C19H21N3O4S/c1-9-10(2)27-18(14(9)17-20-15(22-26-17)11-7-8-11)21-16(23)12-5-3-4-6-13(12)19(24)25/h11H,3-8H2,1-2H3,(H,21,23)(H,24,25)

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InChIKey

InChI 1.06BKGWWAQQJDRZSV-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}cyclohex-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]cyclohexene-1-carboxylic acid

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PDB entries

Showing all 2 items

PDB-7g0o:
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid, i.e. SMILES C1(=C(CCCC1)C(=O)NC1=C(C(=C(C)S1)C)C1=NC(=NO1)C1CC1)C(=O)O with IC50=0.0950978 microM

PDB-7g1j:
Crystal Structure of human FABP4 in complex with 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid, i.e. SMILES C1(=C(CCCC1)C(=O)NC1=C(C(=C(C)S1)C)C1=NC(=NO1)C1CC1)C(=O)O with IC50=0.0236791 microM

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