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- ChemComp-1WK: methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1WK
NameName: methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-beta-D-ribo-hexofuranoside

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Chemical information

Composition
Formula: C17H22N6O5 / Number of atoms: 50 / Formula weight: 390.394 / Formal charge: 0
Others

4leq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1WK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LEQ
History
Create componentJul 10, 2013
Initial releaseDec 24, 2014
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 12.01O=C1NC(=Nc3c1cc2nc(nc2c3CCC4OC(OC)C(O)C4O)NC)N
CACTVS 3.385CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[CH]4O[CH](OC)[CH](O)[CH]4O)c2n1)N
OpenEye OEToolkits 1.7.6CNc1[nH]c2cc3c(c(c2n1)CCC4C(C(C(O4)OC)O)O)N=C(NC3=O)N

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SMILES CANONICAL

CACTVS 3.385CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@@H](OC)[C@H](O)[C@@H]4O)c2n1)N
OpenEye OEToolkits 1.7.6CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@H]([C@@H](O4)OC)O)O)N=C(NC3=O)N

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InChI

InChI 1.03InChI=1S/C17H22N6O5/c1-19-17-20-8-5-7-10(21-16(18)23-14(7)26)6(11(8)22-17)3-4-9-12(24)13(25)15(27-2)28-9/h5,9,12-13,15,24-25H,3-4H2,1-2H3,(H2,19,20,22)(H3,18,21,23,26)/t9-,12-,13-,15-/m1/s1

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InChIKey

InChI 1.03VKQAJTKFJIETGO-QGMIFYJMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-beta-D-ribo-hexofuranoside
OpenEye OEToolkits 1.7.66-azanyl-4-[2-[(2R,3S,4R,5R)-5-methoxy-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

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PDB entries

Showing all 2 items

PDB-4leq:
tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 1

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

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