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- ChemComp-KC4: N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amin... -

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Basic information

EntryDatabase: PDB chemical components / ID: KC4
NameName: N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide

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Chemical information

Composition
Formula: C22H24F3N3O4 / Number of atoms: 56 / Formula weight: 451.439 / Formal charge: 0
Others

6n3z

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KC4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6N3Z
History
Create componentNov 19, 2018
Initial releaseNov 20, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem_TPharma / SureChEMBL / 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 12.01C2(CCC(NC(=O)Nc1ccc(cc1)OC(F)(F)F)CC2)Oc3ccc(C(NC)=O)cc3
CACTVS 3.385CNC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
OpenEye OEToolkits 2.0.6CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.385CNC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
OpenEye OEToolkits 2.0.6CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C22H24F3N3O4/c1-26-20(29)14-2-8-17(9-3-14)31-18-10-4-15(5-11-18)27-21(30)28-16-6-12-19(13-7-16)32-22(23,24)25/h2-3,6-9,12-13,15,18H,4-5,10-11H2,1H3,(H,26,29)(H2,27,28,30)/t15-,18-

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InChIKey

InChI 1.03JNPWHXLRBKEIPP-RZDIXWSQSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide
OpenEye OEToolkits 2.0.6~{N}-methyl-4-[4-[[4-(trifluoromethyloxy)phenyl]carbamoylamino]cyclohexyl]oxy-benzamide

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PDB entries

Showing all 1 items

PDB-6n3z:
Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with inhibitor 4

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