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FO1 : Summary
Code
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FO1
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One-letter code
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X
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Molecule name
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1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol
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Systematic names
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Formula
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C16 H17 N3 O7
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Formal charge
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0
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Molecular weight
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363.322 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C1C=3C(=NC(=O)N1)N(c2c(ccc(O)c2)C=3)CC(O)C(O)C(O)CO |
SMILES
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CACTVS |
3.341 |
OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)CC(C(C(CO)O)O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)C[C@@H]([C@@H]([C@@H](CO)O)O)O |
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IUPAC InChI | InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13-/m0/s1 |
IUPAC InChI key | AUEILLWDYUBWCM-XQQFMLRXSA-N |
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wwPDB Information |
Atom count
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43 (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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2008-02-01
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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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