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- ChemComp-DAW: N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: DAW
NameName: N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide

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Chemical information

Composition
Formula: C21H24N6O4S2 / Number of atoms: 57 / Formula weight: 488.583 / Formal charge: 0
Others

3kne

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DAW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KNE
History
Create componentNov 18, 2009
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 12.01O=C(NCCCS)Cn1nncc1C(c2ccccc2)NC(=O)c3ccc(cc3)S(=O)(=O)N
CACTVS 3.370N[S](=O)(=O)c1ccc(cc1)C(=O)N[CH](c2ccccc2)c3cnnn3CC(=O)NCCCS
OpenEye OEToolkits 1.7.2c1ccc(cc1)C(c2cnnn2CC(=O)NCCCS)NC(=O)c3ccc(cc3)S(=O)(=O)N

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SMILES CANONICAL

CACTVS 3.370N[S](=O)(=O)c1ccc(cc1)C(=O)N[C@@H](c2ccccc2)c3cnnn3CC(=O)NCCCS
OpenEye OEToolkits 1.7.2c1ccc(cc1)[C@@H](c2cnnn2CC(=O)NCCCS)NC(=O)c3ccc(cc3)S(=O)(=O)N

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InChI

InChI 1.03InChI=1S/C21H24N6O4S2/c22-33(30,31)17-9-7-16(8-10-17)21(29)25-20(15-5-2-1-3-6-15)18-13-24-26-27(18)14-19(28)23-11-4-12-32/h1-3,5-10,13,20,32H,4,11-12,14H2,(H,23,28)(H,25,29)(H2,22,30,31)/t20-/m0/s1

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InChIKey

InChI 1.03SQLGLXFRIDQRKD-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(S)-(1-{2-oxo-2-[(3-sulfanylpropyl)amino]ethyl}-1H-1,2,3-triazol-5-yl)(phenyl)methyl]-4-sulfamoylbenzamide
OpenEye OEToolkits 1.7.2N-[(S)-[3-[2-oxidanylidene-2-(3-sulfanylpropylamino)ethyl]-1,2,3-triazol-4-yl]-phenyl-methyl]-4-sulfamoyl-benzamide

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PDB entries

Showing all 1 items

PDB-3kne:
Carbonic Anhydrase II H64C mutant in complex with an in situ formed triazole

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