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- ChemComp-6MQ: methyl 5-[(6-amino-8-oxo-7,8-dihydro-3H-imidazo[4,5-g]quinazolin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6MQ
NameName: methyl 5-[(6-amino-8-oxo-7,8-dihydro-3H-imidazo[4,5-g]quinazolin-2-yl)amino]-5-deoxy-2,3-O-(1-methylethylidene)-beta-D-ribofuranoside

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Chemical information

Composition
Formula: C18H22N6O5 / Number of atoms: 51 / Formula weight: 402.404 / Formal charge: 0
Others

5jsv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6MQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JSV
History
Create componentMay 9, 2016
Initial releaseMay 24, 2017
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

ACDLabs 12.01COC4C5C(C(CNc3nc1c(cc2c(c1)N=C(NC2=O)N)n3)O4)OC(O5)(C)C
CACTVS 3.385CO[CH]1O[CH](CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[CH]5OC(C)(C)O[CH]15
OpenEye OEToolkits 2.0.4CC1(OC2C(OC(C2O1)OC)CNc3[nH]c4cc5c(cc4n3)C(=O)NC(=N5)N)C

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SMILES CANONICAL

CACTVS 3.385CO[C@@H]1O[C@H](CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[C@H]5OC(C)(C)O[C@@H]15
OpenEye OEToolkits 2.0.4CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)CNc3[nH]c4cc5c(cc4n3)C(=O)NC(=N5)N)C

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InChI

InChI 1.03InChI=1S/C18H22N6O5/c1-18(2)28-12-11(27-15(26-3)13(12)29-18)6-20-17-22-9-4-7-8(5-10(9)23-17)21-16(19)24-14(7)25/h4-5,11-13,15H,6H2,1-3H3,(H2,20,22,23)(H3,19,21,24,25)/t11-,12-,13-,15-/m1/s1

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InChIKey

InChI 1.03DVNDKLBXQGGFSV-RGCMKSIDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 5-[(6-amino-8-oxo-7,8-dihydro-3H-imidazo[4,5-g]quinazolin-2-yl)amino]-5-deoxy-2,3-O-(1-methylethylidene)-beta-D-ribofuranoside
OpenEye OEToolkits 2.0.42-[[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-6-azanyl-3,7-dihydroimidazo[4,5-g]quinazolin-8-one

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PDB entries

Showing all 1 items

PDB-5jsv:
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one

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