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SAU : Summary
Code
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SAU
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One-letter code
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X
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Molecule name
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13-methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-13-ium
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Systematic names
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Formula
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C20 H14 N O4
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Formal charge
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1
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Molecular weight
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332.329 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O1c3c(OC1)c2c[n+](c5c(c2cc3)ccc6cc4OCOc4cc56)C |
SMILES
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CACTVS |
3.370 |
C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
C[n+]1cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)OCO6 |
Canonical SMILES
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CACTVS |
3.370 |
C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
C[n+]1cc2c(ccc3c2OCO3)c4c1c5cc6c(cc5cc4)OCO6 |
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IUPAC InChI | InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 |
IUPAC InChI key | INVGWHRKADIJHF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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39 (25 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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2010-07-25
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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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