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- ChemComp-E4E: 6-azanyl-2-[[(2~{R},3~{S},4~{R},5~{R})-5-methoxy-3,4-bis(oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: E4E
NameName: 6-azanyl-2-[[(2~{R},3~{S},4~{R},5~{R})-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

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Chemical information

Composition
Formula: C15H18N6O5 / Number of atoms: 44 / Formula weight: 362.341 / Formal charge: 0
Others

6fmn

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E4E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FMN
History
Create componentFeb 17, 2018
Initial releaseMar 13, 2019
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CO[CH]1O[CH](CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6COC1C(C(C(O1)CNc2[nH]c3cc4c(cc3n2)C(=O)NC(=N4)N)O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1O[C@H](CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.6CO[C@H]1[C@@H]([C@@H]([C@H](O1)CNc2[nH]c3cc4c(cc3n2)C(=O)NC(=N4)N)O)O

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InChI

InChI 1.03InChI=1S/C15H18N6O5/c1-25-13-11(23)10(22)9(26-13)4-17-15-19-7-2-5-6(3-8(7)20-15)18-14(16)21-12(5)24/h2-3,9-11,13,22-23H,4H2,1H3,(H2,17,19,20)(H3,16,18,21,24)/t9-,10-,11-,13-/m1/s1

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InChIKey

InChI 1.03ORQGUYZIZOFXKV-PRULPYPASA-N

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PDB entries

Showing all 1 items

PDB-6fmn:
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((2R,3S,4R,5R)-3,4-dihydroxy-5-methoxytetrahydrofuran-2-yl)methyl)amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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