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- ChemComp-OQQ: 6-amino-2-(methylamino)-4-(4-(trifluoromethyl)phenethyl)-3,7-dihy... -

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Basic information

EntryDatabase: PDB chemical components / ID: OQQ
NameName: 6-amino-2-(methylamino)-4-(4-(trifluoromethyl)phenethyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Synonyms: 6-azanyl-2-(methylamino)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,5-dihydroimidazo[4,5-g]quinazolin-8-one

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Chemical information

Composition
Formula: C19H17F3N6O / Number of atoms: 46 / Formula weight: 402.373 / Formal charge: 0
Others

6yh1

Type: non-polymer / PDB classification: HETAIN / Three letter code: OQQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YH1
History
Create componentMar 30, 2020
Initial releaseApr 8, 2020
Modify synonymsMar 13, 2021
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

CACTVS 3.385CNc1[nH]c2cc3C(=O)N=C(N)Nc3c(CCc4ccc(cc4)C(F)(F)F)c2n1
OpenEye OEToolkits 2.0.7CNc1[nH]c2cc3c(c(c2n1)CCc4ccc(cc4)C(F)(F)F)NC(=NC3=O)N

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SMILES CANONICAL

CACTVS 3.385CNc1[nH]c2cc3C(=O)N=C(N)Nc3c(CCc4ccc(cc4)C(F)(F)F)c2n1
OpenEye OEToolkits 2.0.7CNc1[nH]c2cc3c(c(c2n1)CCc4ccc(cc4)C(F)(F)F)NC(=NC3=O)N

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InChI

InChI 1.03InChI=1S/C19H17F3N6O/c1-24-18-25-13-8-12-14(26-17(23)28-16(12)29)11(15(13)27-18)7-4-9-2-5-10(6-3-9)19(20,21)22/h2-3,5-6,8H,4,7H2,1H3,(H2,24,25,27)(H3,23,26,28,29)

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InChIKey

InChI 1.03ZWUPQNLDYYEWTK-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6ygs:
tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-amino-2-(methylamino)-4-(4-(trifluoromethyl)phenethyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

PDB-6yh1:
tRNA-guanine Transglycosylase (TGT) labeled with 5-fluorotryptophan in co-crystallized complex with 6-amino-2-(methylamino)-4-(4-(trifluoromethyl)phenethyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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