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- ChemComp-EJ6: 5-chloro-N-((1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(5-oxo-4,5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EJ6
NameName: 5-chloro-N-((1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-sulfonamide

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Chemical information

Composition
Formula: C22H24ClFN4O5S / Number of atoms: 58 / Formula weight: 510.966 / Formal charge: 0
Others

6lkm

Type: non-polymer / PDB classification: HETAIN / Three letter code: EJ6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LKM
History
Create componentDec 27, 2019
Initial releaseDec 23, 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]([CH](N[S](=O)(=O)c1ccc(Cl)c2N(C)CCOc12)C3=NNC(=O)O3)c4c(F)ccc(C)c4C
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C)C(C)C(C2=NNC(=O)O2)NS(=O)(=O)c3ccc(c4c3OCCN4C)Cl)F

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SMILES CANONICAL

CACTVS 3.385C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Cl)c2N(C)CCOc12)C3=NNC(=O)O3)c4c(F)ccc(C)c4C
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1C)[C@@H](C)[C@@H](C2=NNC(=O)O2)NS(=O)(=O)c3ccc(c4c3OCCN4C)Cl)F

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InChI

InChI 1.03InChI=1S/C22H24ClFN4O5S/c1-11-5-7-15(24)17(12(11)2)13(3)18(21-25-26-22(29)33-21)27-34(30,31)16-8-6-14(23)19-20(16)32-10-9-28(19)4/h5-8,13,18,27H,9-10H2,1-4H3,(H,26,29)/t13-,18+/m1/s1

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InChIKey

InChI 1.03OODUGOCGSLORQM-ACJLOTCBSA-N

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PDB entries

Showing all 1 items

PDB-6lkm:
Crystal structure of Ribonucleotide reductase R1 subunit, RRM1 in complex with 5-chloro-N-((1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)-4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-sulfonamide

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