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H3G : Summary
Code
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H3G
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One-letter code
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X
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Molecule name
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(4-tert-butylpiperidin-1-yl)(phenyl)methanone
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Systematic names
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Formula
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C16 H23 N O
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Formal charge
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0
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Molecular weight
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245.36 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
N1(CCC(CC1)C(C)(C)C)C(=O)c2ccccc2 |
SMILES
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CACTVS |
3.385 |
CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)(C)C1CCN(CC1)C(=O)c2ccccc2 |
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IUPAC InChI | InChI=1S/C16H23NO/c1-16(2,3)14-9-11-17(12-10-14)15(18)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3 |
IUPAC InChI key | UVPFTRNYXLMKBI-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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41 (18 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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2018-06-11
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Last modified at
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2019-03-22
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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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