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- ChemComp-SAQ: 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quina... -

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Basic information

EntryDatabase: PDB chemical components / ID: SAQ
NameName: 2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Synonyms: 2-[(2-Thienylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one

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Chemical information

Composition
Formula: C14H11N5OS / Number of atoms: 32 / Formula weight: 297.335 / Formal charge: 0
Others

3gev
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SAQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GEV
History
Create componentMar 4, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEMBL / Nikkaji / 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 10.04O=C1c2cc3nc(nc3cc2N=CN1)NCc4sccc4
CACTVS 3.341O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12
OpenEye OEToolkits 1.5.0c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O

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SMILES CANONICAL

CACTVS 3.341O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12
OpenEye OEToolkits 1.5.0c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O

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InChI

InChI 1.03InChI=1S/C14H11N5OS/c20-13-9-4-11-12(5-10(9)16-7-17-13)19-14(18-11)15-6-8-2-1-3-21-8/h1-5,7H,6H2,(H2,15,18,19)(H,16,17,20)

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InChIKey

InChI 1.03FVWYYSMTACIDCC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
OpenEye OEToolkits 1.5.02-(thiophen-2-ylmethylamino)-1,7-dihydropyrimido[6,5-f]benzimidazol-8-one

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PDB entries

Showing all 1 items

PDB-4q4q:
tRNA-Guanine Transglycosylase (TGT) in Complex with 2-[(Thiophen-2-ylmethyl)amino]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

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