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OS9 : Summary
Code
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OS9
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One-letter code
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X
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Molecule name
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8-[[3-(2-methoxyphenoxy)phenyl]methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-4-one
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Systematic names
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Formula
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C29 H33 N3 O3
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Formal charge
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0
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Molecular weight
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471.591 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
COc1ccccc1Oc2cccc(CN3CCC4(CC3)N(CCc5ccccc5)CNC4=O)c2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccccc1Oc2cccc(c2)CN3CCC4(CC3)C(=O)NCN4CCc5ccccc5 |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccccc1Oc2cccc(CN3CCC4(CC3)N(CCc5ccccc5)CNC4=O)c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
COc1ccccc1Oc2cccc(c2)CN3CCC4(CC3)C(=O)NCN4CCc5ccccc5 |
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IUPAC InChI | InChI=1S/C29H33N3O3/c1-34-26-12-5-6-13-27(26)35-25-11-7-10-24(20-25)21-31-18-15-29(16-19-31)28(33)30-22-32(29)17-14-23-8-3-2-4-9-23/h2-13,20H,14-19,21-22H2,1H3,(H,30,33) |
IUPAC InChI key | MRXASGVUQJVWMP-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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68 (35 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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2023-08-24
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Last modified at
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2024-02-02
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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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