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- ChemComp-FW4: 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-(piperazin-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: FW4
NameName: 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-(piperazin-1-yl)-1H-benzimidazole

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Chemical information

Composition
Formula: C20H22ClFN4 / Number of atoms: 48 / Formula weight: 372.867 / Formal charge: 0
Others

6d5m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FW4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D5M
History
Create componentApr 23, 2018
Initial releaseSep 19, 2018
External linksUniChem / ChemSpider / BindingDB / 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 12.01Cc2cc3n(Cc1cc(Cl)c(cc1)F)c(nc3cc2C)N4CCNCC4
CACTVS 3.385Cc1cc2nc(N3CCNCC3)n(Cc4ccc(F)c(Cl)c4)c2cc1C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)n(c(n2)N3CCNCC3)Cc4ccc(c(c4)Cl)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc2nc(N3CCNCC3)n(Cc4ccc(F)c(Cl)c4)c2cc1C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)n(c(n2)N3CCNCC3)Cc4ccc(c(c4)Cl)F

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InChI

InChI 1.03InChI=1S/C20H22ClFN4/c1-13-9-18-19(10-14(13)2)26(12-15-3-4-17(22)16(21)11-15)20(24-18)25-7-5-23-6-8-25/h3-4,9-11,23H,5-8,12H2,1-2H3

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InChIKey

InChI 1.03BQDQIRCHYJZDPW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-2-(piperazin-1-yl)-1H-benzimidazole
OpenEye OEToolkits 2.0.61-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-5,6-dimethyl-2-piperazin-1-yl-benzimidazole

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PDB entries

Showing all 1 items

PDB-6d5m:
Ras:SOS:Ras in complex with a small molecule activator

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