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- ChemComp-CWB: 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: CWB
NameName: 1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
Synonyms: GRANISETRON

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Chemical information

Composition
Formula: C18H24N4O / Number of atoms: 47 / Formula weight: 312.409 / Formal charge: 0
Others

2yme

Type: non-polymer / Three letter code: CWB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YME
History
Create componentOct 9, 2012
Initial releaseDec 21, 2012
Modify descriptorSep 5, 2014
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(c2nn(c1ccccc12)C)NC4CC3N(C)C(CCC3)C4
CACTVS 3.385CN1[CH]2CCC[CH]1CC(C2)NC(=O)c3nn(C)c4ccccc34
OpenEye OEToolkits 1.9.2Cn1c2ccccc2c(n1)C(=O)NC3CC4CCCC(C3)N4C

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SMILES CANONICAL

CACTVS 3.385CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34
OpenEye OEToolkits 1.9.2Cn1c2ccccc2c(n1)C(=O)NC3C[C@H]4CCC[C@@H](C3)N4C

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InChI

InChI 1.03InChI=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-

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InChIKey

InChI 1.03MFWNKCLOYSRHCJ-BTTYYORXSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-methyl-N-[(3-endo)-9-methyl-9-azabicyclo[3.3.1]non-3-yl]-1H-indazole-3-carboxamide
OpenEye OEToolkits 1.9.21-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide

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PDB entries

Showing all 2 items

PDB-2yme:
Crystal structure of a mutant binding protein (5HTBP-AChBP) in complex with granisetron

PDB-6np0:
Cryo-EM structure of 5HT3A receptor in presence of granisetron

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