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- ChemComp-LXV: 2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrrolidin-3-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: LXV
NameName: 2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrrolidin-3-yl}benzenesulfonamide

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Chemical information

Composition
Formula: C12H15Br2N3O2S / Number of atoms: 35 / Formula weight: 425.139 / Formal charge: 0
Others

3pdf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LXV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PDF
History
Create componentNov 2, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 12.01Brc1cc(c(Br)cc1)S(=O)(=O)NC2CC(N(C=[N@H])C2)C
CACTVS 3.370C[CH]1C[CH](CN1C=N)N[S](=O)(=O)c2cc(Br)ccc2Br
OpenEye OEToolkits 1.7.0CC1CC(CN1C=N)NS(=O)(=O)c2cc(ccc2Br)Br

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SMILES CANONICAL

CACTVS 3.370C[C@H]1C[C@H](CN1C=N)N[S](=O)(=O)c2cc(Br)ccc2Br
OpenEye OEToolkits 1.7.0[H]/N=C\N1C[C@@H](C[C@@H]1C)NS(=O)(=O)c2cc(ccc2Br)Br

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InChI

InChI 1.03InChI=1S/C12H15Br2N3O2S/c1-8-4-10(6-17(8)7-15)16-20(18,19)12-5-9(13)2-3-11(12)14/h2-3,5,7-8,10,15-16H,4,6H2,1H3/b15-7+/t8-,10+/m0/s1

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InChIKey

InChI 1.03HCQNBMQEPLAEIJ-NCAHPRJNSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrrolidin-3-yl}benzenesulfonamide
OpenEye OEToolkits 1.7.02,5-dibromo-N-[(3R,5S)-1-(iminomethyl)-5-methyl-pyrrolidin-3-yl]benzenesulfonamide

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Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C

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