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- ChemComp-KO5: (2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbo... -

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Basic information

EntryDatabase: PDB chemical components / ID: KO5
NameName: (2~{S})-8-[[4-[4-(5-fluoranyl-2-methyl-phenyl)butoxy]phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-butyl)-2,3-dih
Synonyms: ONO-2770372

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Chemical information

Composition
Formula: C31H33FN2O7 / Number of atoms: 74 / Formula weight: 564.601 / Formal charge: 0
Others

6rz9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KO5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RZ9
History
Create componentJun 13, 2019
Initial releaseDec 11, 2019
Modify synonymsJun 5, 2020
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

CACTVS 3.385Cc1ccc(F)cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4N(CCCC(O)=O)C[CH](Oc34)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3OC(CN4CCCC(=O)O)C(=O)O)F

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SMILES CANONICAL

CACTVS 3.385Cc1ccc(F)cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4N(CCCC(O)=O)C[C@H](Oc34)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3O[C@@H](CN4CCCC(=O)O)C(=O)O)F

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InChI

InChI 1.03InChI=1S/C31H33FN2O7/c1-20-10-13-23(32)18-22(20)6-2-3-17-40-24-14-11-21(12-15-24)30(37)33-25-7-4-8-26-29(25)41-27(31(38)39)19-34(26)16-5-9-28(35)36/h4,7-8,10-15,18,27H,2-3,5-6,9,16-17,19H2,1H3,(H,33,37)(H,35,36)(H,38,39)/t27-/m0/s1

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InChIKey

InChI 1.03AXUGAYNPVSAVSA-MHZLTWQESA-N

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PDB entries

Showing all 1 items

PDB-6rz9:
Crystal structure of the human cysteinyl leukotriene receptor 2 in complex with ONO-2770372

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