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- ChemComp-KNZ: (2~{S})-8-[[4-[4-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: KNZ
NameName: (2~{S})-8-[[4-[4-[2,3-bis(fluoranyl)phenoxy]butoxy]-2-fluoranyl-phenyl]carbonylamino]-4-(4-oxidanyl-4-oxidanylidene-but
Synonyms: ONO-2080365

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Chemical information

Composition
Formula: C30H29F3N2O8 / Number of atoms: 72 / Formula weight: 602.555 / Formal charge: 0
Others

6rz8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KNZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RZ8
History
Create componentJun 13, 2019
Initial releaseDec 11, 2019
Modify synonymsJun 5, 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 3.385OC(=O)CCCN1C[CH](Oc2c(NC(=O)c3ccc(OCCCCOc4cccc(F)c4F)cc3F)cccc12)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1)N(CC(O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3F)OCCCCOc4cccc(c4F)F

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCN1C[C@H](Oc2c(NC(=O)c3ccc(OCCCCOc4cccc(F)c4F)cc3F)cccc12)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1)N(C[C@H](O2)C(=O)O)CCCC(=O)O)NC(=O)c3ccc(cc3F)OCCCCOc4cccc(c4F)F

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InChI

InChI 1.03InChI=1S/C30H29F3N2O8/c31-20-6-3-9-24(27(20)33)42-15-2-1-14-41-18-11-12-19(21(32)16-18)29(38)34-22-7-4-8-23-28(22)43-25(30(39)40)17-35(23)13-5-10-26(36)37/h3-4,6-9,11-12,16,25H,1-2,5,10,13-15,17H2,(H,34,38)(H,36,37)(H,39,40)/t25-/m0/s1

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InChIKey

InChI 1.03FRDYFKGGRISGHW-VWLOTQADSA-N

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PDB entries

Showing all 1 items

PDB-6rz8:
Crystal structure of the human cysteinyl leukotriene receptor 2 in complex with ONO-2080365

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