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- ChemComp-4K6: N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4K6
NameName: N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

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Chemical information

Composition
Formula: C20H20N6O / Number of atoms: 47 / Formula weight: 360.412 / Formal charge: 0
Others

4yzu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4K6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4YZU
History
Create componentMar 26, 2015
Initial releaseMay 20, 2015
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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

ACDLabs 12.01O=C(c1ccc(cc1)n2cnnc2)NCCc3nc4c(n3)cc(c(c4)C)C
CACTVS 3.385Cc1cc2[nH]c(CCNC(=O)c3ccc(cc3)n4cnnc4)nc2cc1C
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)nc([nH]2)CCNC(=O)c3ccc(cc3)n4cnnc4

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SMILES CANONICAL

CACTVS 3.385Cc1cc2[nH]c(CCNC(=O)c3ccc(cc3)n4cnnc4)nc2cc1C
OpenEye OEToolkits 1.9.2Cc1cc2c(cc1C)nc([nH]2)CCNC(=O)c3ccc(cc3)n4cnnc4

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InChI

InChI 1.03InChI=1S/C20H20N6O/c1-13-9-17-18(10-14(13)2)25-19(24-17)7-8-21-20(27)15-3-5-16(6-4-15)26-11-22-23-12-26/h3-6,9-12H,7-8H2,1-2H3,(H,21,27)(H,24,25)

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InChIKey

InChI 1.03QNOXZLGNUKPKFJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
OpenEye OEToolkits 1.9.2N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethyl]-4-(1,2,4-triazol-4-yl)benzamide

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PDB entries

Showing all 1 items

PDB-4yzu:
Rapid development of two Factor IXa inhibitors from Hit to Lead

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