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- ChemComp-J02: 2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methyla... -

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Basic information

EntryDatabase: PDB chemical components / ID: J02
NameName: 2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid

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Chemical information

Composition
Formula: C14H17N5O6S / Number of atoms: 43 / Formula weight: 383.38 / Formal charge: 0
Others

6qeo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J02 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QEO
History
Create componentJan 8, 2019
Initial releaseApr 8, 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(cc2)[N+]([O-])=O)nn1)[S](O)(=O)=O
OpenEye OEToolkits 2.0.6CC(C)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)[N+](=O)[O-])S(=O)(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C14H17N5O6S/c1-14(2,26(23,24)25)13(20)15-7-11-9-18(17-16-11)8-10-3-5-12(6-4-10)19(21)22/h3-6,9H,7-8H2,1-2H3,(H,15,20)(H,23,24,25)

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InChIKey

InChI 1.03SEUUEKSOVBZGDT-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6qeo:
Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC269

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