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- ChemComp-3KF: (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3KF
NameName: (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one
Commentalkaloid*YM

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Chemical information

Composition
Formula: C14H13NO7 / Number of atoms: 35 / Formula weight: 307.256 / Formal charge: 0
Others

4u51

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3KF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U51
History
Create componentSep 3, 2014
Modify descriptorSep 5, 2014
Initial releaseOct 22, 2014
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / CompTox / KEGG_Ligand / Metabolights / Nikkaji / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C1NC4C(c3c1c(O)c2OCOc2c3)=CC(O)C(O)C4O
CACTVS 3.385O[CH]1C=C2[CH](NC(=O)c3c(O)c4OCOc4cc23)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2c1c2c(c(c3c1OCO3)O)C(=O)NC4C2=CC(C(C4O)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1C=C2[C@@H](NC(=O)c3c(O)c4OCOc4cc23)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.9.2c1c2c(c(c3c1OCO3)O)C(=O)N[C@@H]4C2=C[C@@H]([C@H]([C@H]4O)O)O

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InChI

InChI 1.03InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1

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InChIKey

InChI 1.03LZAZURSABQIKGB-AEKGRLRDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one
OpenEye OEToolkits 1.9.2(2S,3R,4S,4aR)-2,3,4,7-tetrakis(oxidanyl)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

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PDB entries

Showing all 1 items

PDB-4u51:
Crystal structure of Narciclasine bound to the yeast 80S ribosome

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