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- ChemComp-1IZ: N-{[(1R,2S)-2-{2-[(pyridin-3-yl)oxy]ethyl}cyclohexyl]methyl}-3-(t... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1IZ
NameName: N-{[(1R,2S)-2-{2-[(pyridin-3-yl)oxy]ethyl}cyclohexyl]methyl}-3-(trifluoromethoxy)benzamide

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Chemical information

Composition
Formula: C22H25F3N2O3 / Number of atoms: 55 / Formula weight: 422.441 / Formal charge: 0
Others

5sb0

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1IZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SB0
History
Create componentJun 22, 2021
Initial releaseJun 29, 2022
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

ACDLabs 12.01FC(F)(F)Oc1cccc(c1)C(=O)NCC1CCCCC1CCOc1cccnc1
CACTVS 3.385FC(F)(F)Oc1cccc(c1)C(=O)NC[CH]2CCCC[CH]2CCOc3cccnc3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC(F)(F)F)C(=O)NCC2CCCCC2CCOc3cccnc3

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SMILES CANONICAL

CACTVS 3.385FC(F)(F)Oc1cccc(c1)C(=O)NC[C@@H]2CCCC[C@H]2CCOc3cccnc3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)OC(F)(F)F)C(=O)NC[C@@H]2CCCC[C@H]2CCOc3cccnc3

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InChI

InChI 1.03InChI=1S/C22H25F3N2O3/c23-22(24,25)30-19-8-3-7-17(13-19)21(28)27-14-18-6-2-1-5-16(18)10-12-29-20-9-4-11-26-15-20/h3-4,7-9,11,13,15-16,18H,1-2,5-6,10,12,14H2,(H,27,28)/t16-,18-/m0/s1

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InChIKey

InChI 1.03IERBKCIYEFEAOR-WMZOPIPTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(1R,2S)-2-{2-[(pyridin-3-yl)oxy]ethyl}cyclohexyl]methyl}-3-(trifluoromethoxy)benzamide
OpenEye OEToolkits 2.0.7~{N}-[[(1~{R},2~{S})-2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethyloxy)benzamide

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PDB entries

Showing all 1 items

PDB-5sb0:
DDR1, N-[[2-(2-pyridin-3-yloxyethyl)cyclohexyl]methyl]-3-(trifluoromethoxy)benzamide, 1.970A, P212121, Rfree=25.6%

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