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- ChemComp-J05: 1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: J05
NameName: 1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid

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Chemical information

Composition
Formula: C14H17BrN4O4S / Number of atoms: 41 / Formula weight: 417.278 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: J05 / Ideal coordinates details: Corina
History
Create componentJan 8, 2019
Other modificationJan 8, 2019
Initial releaseMar 25, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O
OpenEye OEToolkits 2.0.6CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Br)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O
OpenEye OEToolkits 2.0.6CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Br)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C14H17BrN4O4S/c1-14(2,24(21,22)23)13(20)16-7-12-9-19(18-17-12)8-10-3-5-11(15)6-4-10/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,21,22,23)

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InChIKey

InChI 1.03MXYSCNLKJAGAQI-UHFFFAOYSA-N

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PDB entries

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PDB-6qen:
Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC240

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