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- ChemComp-5S6: ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-[4... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5S6
NameName: ~{N}-[(1~{S})-2-[(4-methoxy-2,5-dimethyl-phenyl)methylamino]-1-[4-(3-oxidanylprop-1-ynyl)phenyl]ethyl]-5-methyl-1,2-oxazole-3-carboxamide

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Chemical information

Composition
Formula: C26H29N3O4 / Number of atoms: 62 / Formula weight: 447.526 / Formal charge: 0
Others

5eud

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5S6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EUD
History
Create componentNov 19, 2015
Initial releaseMar 16, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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)c3ccc(cc3)C#CCO)cc1C
OpenEye OEToolkits 2.0.4Cc1cc(c(cc1OC)C)CNCC(c2ccc(cc2)C#CCO)NC(=O)c3cc(on3)C

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SMILES CANONICAL

CACTVS 3.385COc1cc(C)c(CNC[C@@H](NC(=O)c2cc(C)on2)c3ccc(cc3)C#CCO)cc1C
OpenEye OEToolkits 2.0.4Cc1cc(c(cc1OC)C)CNC[C@H](c2ccc(cc2)C#CCO)NC(=O)c3cc(on3)C

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InChI

InChI 1.03InChI=1S/C26H29N3O4/c1-17-13-25(32-4)18(2)12-22(17)15-27-16-24(28-26(31)23-14-19(3)33-29-23)21-9-7-20(8-10-21)6-5-11-30/h7-10,12-14,24,27,30H,11,15-16H2,1-4H3,(H,28,31)/t24-/m1/s1

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InChIKey

InChI 1.03DNHSLHQHJBUNLI-XMMPIXPASA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5eud:
S1P Lyase Bacterial Surrogate bound to N-(1-(4-(3-hydroxyprop-1-yn-1-yl)phenyl)-2-((4-methoxy-2,5-dimethylbenzyl)amino)ethyl)-5-methylisoxazole-3-carboxamide

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