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- ChemComp-5S5: ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5S5
NameName: ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-phenyl-ethyl]-5-methyl-1,2-oxazole-3-carboxamide

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Chemical information

Composition
Formula: C23H27N3O3 / Number of atoms: 56 / Formula weight: 393.479 / Formal charge: 0
Others

5eue

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5S5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EUE
History
Create componentNov 19, 2015
Initial releaseMar 16, 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 3.385COc1cc(C)c(CNC[CH](NC(=O)c2cc(C)on2)c3ccccc3)cc1C
OpenEye OEToolkits 2.0.4Cc1cc(c(cc1OC)C)CNCC(c2ccccc2)NC(=O)c3cc(on3)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c3ccccc3)cc1C
OpenEye OEToolkits 2.0.4Cc1cc(c(cc1OC)C)CNC[C@H](c2ccccc2)NC(=O)c3cc(on3)C

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InChI

InChI 1.03InChI=1S/C23H27N3O3/c1-15-11-22(28-4)16(2)10-19(15)13-24-14-21(18-8-6-5-7-9-18)25-23(27)20-12-17(3)29-26-20/h5-12,21,24H,13-14H2,1-4H3,(H,25,27)/t21-/m1/s1

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InChIKey

InChI 1.03JWARISOWNKYPRB-OAQYLSRUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-phenyl-ethyl]-5-methyl-1,2-oxazole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5eue:
S1P Lyase Bacterial Surrogate bound to N-(2-((4-methoxy-2,5-dimethylbenzyl)amino)-1-phenylethyl)-5-methylisoxazole-3-carboxamide

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