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- ChemComp-726: 6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 726
NameName: 6-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

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Chemical information

Composition
Formula: C21H30N6O6 / Number of atoms: 63 / Formula weight: 462.5 / Formal charge: 0
Others

5lpt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 726 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LPT
History
Create componentAug 15, 2016
Initial releaseAug 30, 2017
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

CACTVS 3.385CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[CH]4O[CH](OC)[CH](OC)[CH](OC)[CH]4OC)c2n1)N
OpenEye OEToolkits 2.0.5CNc1[nH]c2cc3c(c(c2n1)CCC4C(C(C(C(O4)OC)OC)OC)OC)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](OC)[C@@H](OC)[C@@H]4OC)c2n1)N
OpenEye OEToolkits 2.0.5CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OC)OC)OC)OC)N=C(NC3=O)N

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InChI

InChI 1.03InChI=1S/C21H30N6O6/c1-23-21-24-11-8-10-13(25-20(22)27-18(10)28)9(14(11)26-21)6-7-12-15(29-2)16(30-3)17(31-4)19(32-5)33-12/h8,12,15-17,19H,6-7H2,1-5H3,(H2,23,24,26)(H3,22,25,27,28)/t12-,15-,16+,17-,19+/m1/s1

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InChIKey

InChI 1.03IXUIMEBGCTWFOR-ZIIYPAMZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.56-azanyl-2-(methylamino)-4-[2-[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5,6-tetramethoxyoxan-2-yl]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

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PDB entries

Showing all 3 items

PDB-5lps:
tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group C2) with 6-amino-2-(methylamino)-4-(2-((2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxytetrahydro-2H-pyran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one

PDB-5lpt:
tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group P21) with 6-amino-2-(methylamino)-4-(2-((2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxytetrahydro-2H-pyran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one

PDB-6ygx:
tRNA-guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-2-(methylamino)-4-(2-((2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxytetrahydro-2H-pyran-2-yl)ethyl)-1H-imidazo[4,5-g]quinazolin-8(7H)-one

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