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11N : Summary
Code ![](/pdbe/static/images/help.png)
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11N
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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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1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine
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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 H24 N2 O2
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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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348.438 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 |
O=C(N3CCC1(c2c(OC1)ccc(c2)CN)CC3)\C=C\c4ccccc4 |
SMILES
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CACTVS |
3.341 |
NCc1ccc2OCC3(CCN(CC3)C(=O)C=Cc4ccccc4)c2c1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C=CC(=O)N2CCC3(CC2)COc4c3cc(cc4)CN |
Canonical SMILES
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CACTVS |
3.341 |
NCc1ccc2OCC3(CCN(CC3)C(=O)/C=C/c4ccccc4)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C=CC(=O)N2CCC3(CC2)COc4c3cc(cc4)CN |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RQWYWHUKHYFIPB-VQHVLOKHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (26 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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2008-01-10
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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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