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SM5 : Summary
Code ![](/pdbe/static/images/help.png)
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SM5
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(1E)-5-(1-piperidin-4-yl-3-pyridin-4-yl-1H-pyrazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C22 H23 N5 O
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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373.451 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
n4c(c1ccncc1)c(c3ccc2\C(=N\O)CCc2c3)cn4C5CCNCC5 |
SMILES
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CACTVS |
3.341 |
ON=C1CCc2cc(ccc12)c3cn(nc3c4ccncc4)C5CCNCC5 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CCC2=NO |
Canonical SMILES
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CACTVS |
3.341 |
O/N=C/1CCc2cc(ccc/12)c3cn(nc3c4ccncc4)C5CCNCC5 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc\2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CC/C2=N\O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/b26-21+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KWEFZSZCLBHIEQ-YYADALCUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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51 (28 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2008-06-05
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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