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3C0 : Summary
Code
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3C0
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One-letter code
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X
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Molecule name
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N-methyl scopolamine
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Synonyms
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(1R,2R,4S,5S,7s)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane
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Systematic names
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Formula
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C18 H24 N O4
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Formal charge
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1
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Molecular weight
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318.387 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(OC1CC2[N+](C(C1)C3OC23)(C)C)C(c4ccccc4)CO |
SMILES
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CACTVS |
3.385 |
C[N+]1(C)[CH]2CC(C[CH]1[CH]3O[CH]23)OC(=O)[CH](CO)c4ccccc4 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)c4ccccc4)C |
Canonical SMILES
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CACTVS |
3.385 |
C[N+]1(C)[C@@H]2CC(C[C@H]1[C@@H]3O[C@H]23)OC(=O)[C@H](CO)c4ccccc4 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)c4ccccc4)C |
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IUPAC InChI | InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12-,13-,14-,15+,16-,17+/m1/s1 |
IUPAC InChI key | LZCOQTDXKCNBEE-IKIFYQGPSA-N |
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wwPDB Information |
Atom count
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47 (23 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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2014-07-23
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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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