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N35 : Summary
Code
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N35
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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-pyrrolidin-1-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 H28 N6 O6 S2
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Formal charge
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0
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Molecular weight
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524.614 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)N4CCCC4)C |
SMILES
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CACTVS |
3.341 |
CC(C)CCN1N=C(N2CCCC2)C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)CCN1C(=O)C(=C(C(=N1)N2CCCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)CCN1N=C(N2CCCC2)C(=C(C1=O)C3=Nc4ccc(N[S](C)(=O)=O)cc4[S](=O)(=O)N3)O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)CCN1C(=O)C(=C(C(=N1)N2CCCC2)O)C3=Nc4ccc(cc4S(=O)(=O)N3)NS(=O)(=O)C |
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IUPAC InChI | InChI=1S/C21H28N6O6S2/c1-13(2)8-11-27-21(29)17(18(28)20(23-27)26-9-4-5-10-26)19-22-15-7-6-14(24-34(3,30)31)12-16(15)35(32,33)25-19/h6-7,12-13,24,28H,4-5,8-11H2,1-3H3,(H,22,25) |
IUPAC InChI key | QUWPELVBLLLYGL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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63 (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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2008-08-15
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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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