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DUH : Summary
Code
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DUH
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One-letter code
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X
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Molecule name
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2-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazolo[1,5-a]pyridine-3-carboxamide
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Systematic names
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Formula
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C20 H11 F4 N3 O2
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Formal charge
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0
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Molecular weight
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401.314 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Oc1nn2ccccc2c1C(=O)Nc3c(F)c(F)c(c(F)c3F)c4ccccc4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=O)c3c4ccccn4nc3O)F)F |
Canonical SMILES
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CACTVS |
3.385 |
Oc1nn2ccccc2c1C(=O)Nc3c(F)c(F)c(c(F)c3F)c4ccccc4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)c2c(c(c(c(c2F)F)NC(=O)c3c4ccccn4nc3O)F)F |
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IUPAC InChI | InChI=1S/C20H11F4N3O2/c21-14-12(10-6-2-1-3-7-10)15(22)17(24)18(16(14)23)25-19(28)13-11-8-4-5-9-27(11)26-20(13)29/h1-9H,(H,25,28)(H,26,29) |
IUPAC InChI key | JIIXZPWFDKPNKW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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40 (29 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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2018-01-31
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Last modified at
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2018-07-06
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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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