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- ChemComp-XI1: N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluorany... -

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Basic information

EntryDatabase: PDB chemical components / ID: XI1
NameName: N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide

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Chemical information

Composition
Formula: C14H14ClF3N2O3S / Number of atoms: 38 / Formula weight: 382.786 / Formal charge: 0
Others

5a5i

Type: non-polymer / PDB classification: HETAIN / Three letter code: XI1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A5I
History
Create componentJun 18, 2015
Initial releaseAug 23, 2016
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 3.385FC(F)(F)[S](=O)(=O)N[CH]1CC[CH](CC1)Oc2ccc(C#N)c(Cl)c2
OpenEye OEToolkits 1.7.6c1cc(c(cc1OC2CCC(CC2)NS(=O)(=O)C(F)(F)F)Cl)C#N

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)[S](=O)(=O)N[C@H]1CC[C@@H](CC1)Oc2ccc(C#N)c(Cl)c2
OpenEye OEToolkits 1.7.6c1cc(c(cc1OC2CCC(CC2)NS(=O)(=O)C(F)(F)F)Cl)C#N

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InChI

InChI 1.03InChI=1S/C14H14ClF3N2O3S/c15-13-7-12(4-1-9(13)8-19)23-11-5-2-10(3-6-11)20-24(21,22)14(16,17)18/h1,4,7,10-11,20H,2-3,5-6H2/t10-,11-

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InChIKey

InChI 1.03AMFHXCAGSKYZAM-XYPYZODXSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-[4-(3-chloranyl-4-cyano-phenoxy)cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide

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PDB entries

Showing all 1 items

PDB-5a5i:
Cytochrome 2C9 P450 inhibitor complex

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