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SX8 : Summary
Code
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SX8
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One-letter code
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X
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Molecule name
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6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
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Systematic names
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Formula
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C18 H13 N7 S
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Formal charge
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0
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Molecular weight
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359.408 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(nc5)C |
SMILES
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CACTVS |
3.341 |
Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(c4)cccn5 |
Canonical SMILES
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CACTVS |
3.341 |
Cn1cc(cn1)c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cn1cc(cn1)c2ccc3nnc(n3n2)Sc4ccc5c(c4)cccn5 |
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IUPAC InChI | InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3 |
IUPAC InChI key | BCZUAADEACICHN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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39 (26 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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2008-07-09
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Last modified at
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2011-06-04
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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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