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CNL : Summary
Code
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CNL
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One-letter code
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X
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Molecule name
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1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE
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Systematic names
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Formula
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C10 H18 O
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Formal charge
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0
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Molecular weight
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154.249 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O2C1(CCC(CC1)C2(C)C)C |
SMILES
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CACTVS |
3.341 |
CC12CCC(CC1)C(C)(C)O2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1(C2CCC(O1)(CC2)C)C |
Canonical SMILES
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CACTVS |
3.341 |
CC12CCC(CC1)C(C)(C)O2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC1(C2CCC(O1)(CC2)C)C |
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IUPAC InChI | InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+ |
IUPAC InChI key | WEEGYLXZBRQIMU-WAAGHKOSSA-N |
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wwPDB Information |
Atom count
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29 (11 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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2005-04-04
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Last modified at
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2020-06-17
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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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