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- ChemComp-1VO: 7-[5,6-dimethyl-2-(1,3-thiazol-4-yl)-1H-benzimidazol-1-yl]quinazo... -

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Basic information

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

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Chemical information

Composition
Formula: C20H17N7S / Number of atoms: 45 / Formula weight: 387.461 / Formal charge: 0
Others

4lah

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1VO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LAH
History
Create componentJun 20, 2013
Initial releaseFeb 19, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01n5c(c1nc4c(n1c3cc2nc(nc(N)c2cc3)N)cc(c(c4)C)C)csc5
CACTVS 3.385Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1C)c5cscn5
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)n(c(n2)c3cscn3)c4ccc5c(c4)nc(nc5N)N

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SMILES CANONICAL

CACTVS 3.385Cc1cc2nc(n(c3ccc4c(N)nc(N)nc4c3)c2cc1C)c5cscn5
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)n(c(n2)c3cscn3)c4ccc5c(c4)nc(nc5N)N

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InChI

InChI 1.03InChI=1S/C20H17N7S/c1-10-5-15-17(6-11(10)2)27(19(24-15)16-8-28-9-23-16)12-3-4-13-14(7-12)25-20(22)26-18(13)21/h3-9H,1-2H3,(H4,21,22,25,26)

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InChIKey

InChI 1.03LTVJIDPPWFXVJV-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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