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- ChemComp-1DN: 7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinaz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1DN
NameName: 7-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine

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Chemical information

Composition
Formula: C20H17N7O2S / Number of atoms: 47 / Formula weight: 419.46 / Formal charge: 0
Others

4lek

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1DN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LEK
History
Create componentJul 30, 2013
Initial releaseFeb 19, 2014
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 12.01n1ccsc1c2nc5c(n2c4cc3nc(nc(N)c3cc4)N)cc(OC)c(OC)c5
CACTVS 3.370COc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1OC)c5sccn5
OpenEye OEToolkits 1.7.6COc1cc2c(cc1OC)n(c(n2)c3nccs3)c4ccc5c(c4)nc(nc5N)N

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SMILES CANONICAL

CACTVS 3.370COc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1OC)c5sccn5
OpenEye OEToolkits 1.7.6COc1cc2c(cc1OC)n(c(n2)c3nccs3)c4ccc5c(c4)nc(nc5N)N

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InChI

InChI 1.03InChI=1S/C20H17N7O2S/c1-28-15-8-13-14(9-16(15)29-2)27(18(24-13)19-23-5-6-30-19)10-3-4-11-12(7-10)25-20(22)26-17(11)21/h3-9H,1-2H3,(H4,21,22,25,26)

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InChIKey

InChI 1.03WHHHBZDVDZWFFO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine
OpenEye OEToolkits 1.7.67-[5,6-dimethoxy-2-(1,3-thiazol-2-yl)benzimidazol-1-yl]quinazoline-2,4-diamine

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PDB entries

Showing all 1 items

PDB-4lek:
Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents: 7-(Benzimidazol-1-yl)-2,4-diaminoquinazolines

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