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CTI : Summary
Code
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CTI
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One-letter code
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X
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Molecule name
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1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
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Synonyms
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chelerythrine
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Systematic names
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Formula
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C21 H18 N O4
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Formal charge
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1
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Molecular weight
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348.372 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O1c3c(OC1)cc2ccc4c5c(c[n+](c4c2c3)C)c(OC)c(OC)cc5 |
SMILES
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CACTVS |
3.370 |
COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC |
SMILES
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OpenEye OEToolkits |
1.7.0 |
C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5 |
Canonical SMILES
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CACTVS |
3.370 |
COc1ccc2c3ccc4cc5OCOc5cc4c3[n+](C)cc2c1OC |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5 |
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IUPAC InChI | InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1 |
IUPAC InChI key | LLEJIEBFSOEYIV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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44 (26 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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2010-12-21
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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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