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- ChemComp-1WJ: 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: 1WJ
NameName: methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-2-O-methyl-beta-D-ribo-hexofuranoside

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Chemical information

Composition
Formula: C18H24N6O5 / Number of atoms: 53 / Formula weight: 404.42 / Formal charge: 0
Others

4lbu

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

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InChI

InChI 1.03InChI=1S/C18H24N6O5/c1-20-18-21-9-6-8-11(22-17(19)24-15(8)26)7(12(9)23-18)4-5-10-13(25)14(27-2)16(28-3)29-10/h6,10,13-14,16,25H,4-5H2,1-3H3,(H2,20,21,23)(H3,19,22,24,26)/t10-,13-,14-,16-/m1/s1

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InChIKey

InChI 1.03XTZFREKGNSFRGQ-DSPGLSBSSA-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-2-O-methyl-beta-D-ribo-hexofuranoside
OpenEye OEToolkits 1.7.66-azanyl-4-[2-[(2R,3R,4R,5R)-4,5-dimethoxy-3-oxidanyl-oxolan-2-yl]ethyl]-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

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PDB entries

Showing all 1 items

PDB-4lbu:
tRNA guanine transglycosylase (TGT) in complex with Furanoside-Based lin-Benzoguanine 2

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