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N3H : Summary
Code
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N3H
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One-letter code
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X
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Molecule name
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N-{3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-thiophen-2-yl-2,3-dihydropyridazin-4-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
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Systematic names
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Formula
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C21 H23 N5 O6 S3
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Formal charge
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0
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Molecular weight
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537.632 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(Nc1ccc2N=C(NS(=O)(=O)c2c1)C3=C(O)C(=NN(C3=O)CCC(C)C)c4sccc4)C |
SMILES
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CACTVS |
3.341 |
CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(N[S](C)(=O)=O)cc3[S](=O)(=O)N2)O)c4sccc4 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)CCN1C(=O)C(=C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)CCN1N=C(C(=C(C1=O)C2=Nc3ccc(N[S](C)(=O)=O)cc3[S](=O)(=O)N2)O)c4sccc4 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)CCN1C(=O)C(=C(C(=N1)c2cccs2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C |
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IUPAC InChI | InChI=1S/C21H23N5O6S3/c1-12(2)8-9-26-21(28)17(19(27)18(23-26)15-5-4-10-33-15)20-22-14-7-6-13(24-34(3,29)30)11-16(14)35(31,32)25-20/h4-7,10-12,24,27H,8-9H2,1-3H3,(H,22,25) |
IUPAC InChI key | UNKTYNIAIAATDF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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58 (35 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2008-02-28
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Last modified at
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2021-03-13
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Status
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Released
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Obsoleted
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Not Assigned
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