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- ChemComp-6MM: 6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6MM
NameName: 6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name)

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Chemical information

Composition
Formula: C21H26N6O6 / Number of atoms: 59 / Formula weight: 458.468 / Formal charge: 0
Others

5jsw

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

ACDLabs 12.01C6(OCC4(OC(CNc3nc2cc1C(=O)NC(N)=Nc1cc2n3)C5OC(OC45)(C)C)O6)(C)C
CACTVS 3.385CC1(C)O[CH]2[CH](CNc3[nH]c4cc5C(=O)NC(=Nc5cc4n3)N)O[C]6(COC(C)(C)O6)[CH]2O1
OpenEye OEToolkits 2.0.4CC1(OCC2(O1)C3C(C(O2)CNc4[nH]c5cc6c(cc5n4)N=C(NC6=O)N)OC(O3)(C)C)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)O[C@@H]2[C@@H](CNc3[nH]c4cc5C(=O)NC(=Nc5cc4n3)N)O[C@]6(COC(C)(C)O6)[C@@H]2O1
OpenEye OEToolkits 2.0.4CC1(OC[C@]2(O1)[C@H]3[C@@H]([C@H](O2)CNc4[nH]c5cc6c(cc5n4)N=C(NC6=O)N)OC(O3)(C)C)C

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InChI

InChI 1.03InChI=1S/C21H26N6O6/c1-19(2)29-8-21(33-19)15-14(31-20(3,4)32-15)13(30-21)7-23-18-25-11-5-9-10(6-12(11)26-18)24-17(22)27-16(9)28/h5-6,13-15H,7-8H2,1-4H3,(H2,23,25,26)(H3,22,24,27,28)/t13-,14-,15-,21+/m1/s1

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InChIKey

InChI 1.03SAAYEWUENSTOGT-JRMKUOIOSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name)
OpenEye OEToolkits 2.0.42-[[(3'~{a}~{R},4~{S},6'~{R},6'~{a}~{R})-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-6,6~{a}-dihydro-3~{a}~{H}-furo[3,4-d][1,3]dioxole]-6'-yl]methylamino]-6-azanyl-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

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PDB entries

Showing all 1 items

PDB-5jsw:
tRNA guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-((((3a'R,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[[1,3]dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl)methyl)amino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one

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