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- ChemComp-WI8: 2-{[(2M)-5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]car... -

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Basic information

EntryDatabase: PDB chemical components / ID: WI8
NameName: 2-{[(2M)-5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid

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Chemical information

Composition
Formula: C18H16BrN3O4 / Number of atoms: 42 / Formula weight: 418.241 / Formal charge: 0
Others

7fzw

Type: non-polymer / PDB classification: HETAIN / Three letter code: WI8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FZW
History
Create componentMay 12, 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=1CCCC=1C(=O)Nc1cc(Br)ccc1c1nc(no1)C1CC1
CACTVS 3.385OC(=O)C1=C(CCC1)C(=O)Nc2cc(Br)ccc2c3onc(n3)C4CC4
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)NC(=O)C2=C(CCC2)C(=O)O)c3nc(no3)C4CC4

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SMILES CANONICAL

CACTVS 3.385OC(=O)C1=C(CCC1)C(=O)Nc2cc(Br)ccc2c3onc(n3)C4CC4
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)NC(=O)C2=C(CCC2)C(=O)O)c3nc(no3)C4CC4

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InChI

InChI 1.06InChI=1S/C18H16BrN3O4/c19-10-6-7-13(17-21-15(22-26-17)9-4-5-9)14(8-10)20-16(23)11-2-1-3-12(11)18(24)25/h6-9H,1-5H2,(H,20,23)(H,24,25)

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InChIKey

InChI 1.06DVAOUWNHGPPGMZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7fzw:
Crystal Structure of human FABP4 in complex with 2-[[5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES C1(=C(CCC1)C(=O)O)C(=O)Nc1cc(ccc1C1=NC(=NO1)C1CC1)Br with IC50=0.333165 microM

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