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CWB : Summary
Code
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CWB
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One-letter code
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X
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Molecule name
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1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
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Synonyms
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GRANISETRON
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Systematic names
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Formula
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C18 H24 N4 O
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Formal charge
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0
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Molecular weight
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312.409 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(c2nn(c1ccccc12)C)NC4CC3N(C)C(CCC3)C4 |
SMILES
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CACTVS |
3.385 |
CN1[CH]2CCC[CH]1CC(C2)NC(=O)c3nn(C)c4ccccc34 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
Cn1c2ccccc2c(n1)C(=O)NC3CC4CCCC(C3)N4C |
Canonical SMILES
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CACTVS |
3.385 |
CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
Cn1c2ccccc2c(n1)C(=O)NC3C[C@H]4CCC[C@@H](C3)N4C |
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IUPAC InChI | InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/t12-,13+,14- |
IUPAC InChI key | MFWNKCLOYSRHCJ-BTTYYORXSA-N |
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wwPDB Information |
Atom count
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47 (23 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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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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2012-10-09
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Last modified at
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2021-03-01
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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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