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C5E : Summary
Code
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C5E
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One-letter code
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X
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Molecule name
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(1R,5S)-1,2,3,4,5,6-HEXAHYDRO-8H-1,5-METHANOPYRIDO[1,2-A][1,5]DIAZOCIN-8-ONE
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Synonyms
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CYTISINE
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Systematic names
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Formula
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C11 H14 N2 O
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Formal charge
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0
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Molecular weight
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190.242 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C1C=CC=C2N1CC3CNCC2C3 |
SMILES
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CACTVS |
3.370 |
O=C1C=CC=C2[CH]3CNC[CH](C3)CN12 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
C1C2CNCC1C3=CC=CC(=O)N3C2 |
Canonical SMILES
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CACTVS |
3.370 |
O=C1C=CC=C2[C@H]3CNC[C@H](C3)CN12 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2 |
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IUPAC InChI | InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1 |
IUPAC InChI key | ANJTVLIZGCUXLD-DTWKUNHWSA-N |
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wwPDB Information |
Atom count
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28 (14 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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2012-01-23
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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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