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- ChemComp-E4X: 4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: E4X
NameName: 4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide

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Chemical information

Composition
Formula: C21H18BrN3O4S / Number of atoms: 48 / Formula weight: 488.354 / Formal charge: 0
Others

6l3r

Type: non-polymer / PDB classification: HETAIN / Three letter code: E4X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L3R
History
Create componentOct 16, 2019
Initial releaseOct 28, 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(Br)cc1)C2=NNC(=O)O2)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)C(C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4)Br

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SMILES CANONICAL

CACTVS 3.385C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Br)cc1)C2=NNC(=O)O2)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)[C@@H](C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4)Br

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InChI

InChI 1.03InChI=1S/C21H18BrN3O4S/c1-13(17-8-4-6-14-5-2-3-7-18(14)17)19(20-23-24-21(26)29-20)25-30(27,28)16-11-9-15(22)10-12-16/h2-13,19,25H,1H3,(H,24,26)/t13-,19+/m1/s1

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InChIKey

InChI 1.03RXRDLPNXTGZSLC-YJYMSZOUSA-N

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PDB entries

Showing all 1 items

PDB-6l3r:
Crystal structure of Ribonucleotide reductase R1 subunit, RRM1 in complex with 4-bromo-N-((1S,2R)-2-(naphthalen-1-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)benzenesulfonamide

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