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- ChemComp-OWW: 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{... -

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Basic information

EntryDatabase: PDB chemical components / ID: OWW
NameName: 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide

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Chemical information

Composition
Formula: C28H26F3N3O4 / Number of atoms: 64 / Formula weight: 525.519 / Formal charge: 0
Others

6yl4

Type: non-polymer / PDB classification: HETAIN / Three letter code: OWW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YL4
History
Create componentApr 6, 2020
Initial releaseOct 21, 2020
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](C#Cc1cccc(c1)C(=O)NCC[CH](c2ccccc2)c3ccc(OC(F)(F)F)cc3)N(O)C(N)=O
OpenEye OEToolkits 2.0.7CC(C#Cc1cccc(c1)C(=O)NCCC(c2ccccc2)c3ccc(cc3)OC(F)(F)F)N(C(=O)N)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](C#Cc1cccc(c1)C(=O)NCC[C@@H](c2ccccc2)c3ccc(OC(F)(F)F)cc3)N(O)C(N)=O
OpenEye OEToolkits 2.0.7C[C@H](C#Cc1cccc(c1)C(=O)NCC[C@@H](c2ccccc2)c3ccc(cc3)OC(F)(F)F)N(C(=O)N)O

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InChI

InChI 1.03InChI=1S/C28H26F3N3O4/c1-19(34(37)27(32)36)10-11-20-6-5-9-23(18-20)26(35)33-17-16-25(21-7-3-2-4-8-21)22-12-14-24(15-13-22)38-28(29,30)31/h2-9,12-15,18-19,25,37H,16-17H2,1H3,(H2,32,36)(H,33,35)/t19-,25+/m1/s1

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InChIKey

InChI 1.03HQXPQGGUDYBGKG-CLOONOSVSA-N

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PDB entries

Showing all 1 items

PDB-6yl4:
Soluble epoxide hydrolase in complex with 3-((R)-3-(1-hydroxyureido)but-1-yn-1-yl)-N-((S)-3-phenyl-3-(4-trifluoromethoxy)phenyl)propyl)benzamide

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