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- ChemComp-LB3: (9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,1... -

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Basic information

EntryDatabase: PDB chemical components / ID: LB3
NameName: (9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol

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Chemical information

Composition
Formula: C18H18F2N6O3 / Number of atoms: 47 / Formula weight: 404.371 / Formal charge: 0
Others

7u30

Type: non-polymer / PDB classification: HETAIN / Three letter code: LB3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U30
History
Create componentMar 1, 2022
Initial releaseJun 1, 2022
External linksUniChem / ChemSpider / 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 12.01Fc1ccc(cc1F)C1CCNc2nc3c(N)ncnc3n2C2OC1C(O)C2O
CACTVS 3.385Nc1ncnc2n3[CH]4O[CH]([CH](O)[CH]4O)[CH](CCNc3nc12)c5ccc(F)c(F)c5
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2CCNc3nc4c(ncnc4n3C5C(C(C2O5)O)O)N)F)F

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n3[C@@H]4O[C@@H]([C@@H](O)[C@H]4O)[C@H](CCNc3nc12)c5ccc(F)c(F)c5
OpenEye OEToolkits 2.0.7c1cc(c(cc1[C@H]2CCNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@@H]2O5)O)O)N)F)F

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InChI

InChI 1.03InChI=1S/C18H18F2N6O3/c19-9-2-1-7(5-10(9)20)8-3-4-22-18-25-11-15(21)23-6-24-16(11)26(18)17-13(28)12(27)14(8)29-17/h1-2,5-6,8,12-14,17,27-28H,3-4H2,(H,22,25)(H2,21,23,24)/t8-,12+,13-,14-,17-/m1/s1

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InChIKey

InChI 1.03JZKFSFVCJQMNFZ-TXXSDKCWSA-N

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PDB entries

Showing all 1 items

PDB-7u30:
PRMT5:MEP50 Complexed with Cyclonucleoside Compound 1

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