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XM5 : Summary
Code
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XM5
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One-letter code
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X
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Molecule name
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6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one
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Systematic names
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Formula
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C12 H11 N O4
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Formal charge
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0
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Molecular weight
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233.22 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1C=C(OC)c3c(N1C)c2OCOc2cc3 |
SMILES
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CACTVS |
3.341 |
COC1=CC(=O)N(C)c2c3OCOc3ccc12 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1c2c(ccc3c2OCO3)C(=CC1=O)OC |
Canonical SMILES
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CACTVS |
3.341 |
COC1=CC(=O)N(C)c2c3OCOc3ccc12 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1c2c(ccc3c2OCO3)C(=CC1=O)OC |
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IUPAC InChI | InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3 |
IUPAC InChI key | DPXXJCMMMXZVSW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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28 (17 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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2009-02-06
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Last modified at
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2011-06-04
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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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