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- ChemComp-OXB: 3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: OXB
NameName: 3-[(2~{R},5~{S})-2-(2,5-dimethylphenyl)-5-methyl-morpholin-4-yl]propane-1-sulfonamide

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Chemical information

Composition
Formula: C16H26N2O3S / Number of atoms: 48 / Formula weight: 326.454 / Formal charge: 0
Others

6yl9

Type: non-polymer / PDB classification: HETAIN / Three letter code: OXB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YL9
History
Create componentApr 7, 2020
Initial releaseJul 15, 2020
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 3.385C[CH]1CO[CH](CN1CCC[S](N)(=O)=O)c2cc(C)ccc2C
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)C2CN(C(CO2)C)CCCS(=O)(=O)N)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CO[C@@H](CN1CCC[S](N)(=O)=O)c2cc(C)ccc2C
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)[C@@H]2CN([C@H](CO2)C)CCCS(=O)(=O)N)C

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InChI

InChI 1.03InChI=1S/C16H26N2O3S/c1-12-5-6-13(2)15(9-12)16-10-18(14(3)11-21-16)7-4-8-22(17,19)20/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3,(H2,17,19,20)/t14-,16-/m0/s1

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InChIKey

InChI 1.03RPZOSPHGNMRGDR-HOCLYGCPSA-N

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PDB entries

Showing all 1 items

PDB-6yl9:
Crystal structure of YTHDC1 with compound DHU_DC1_085

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