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- ChemComp-FW7: 6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-(piperazin-1-yl)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: FW7
NameName: 6-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole

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Chemical information

Composition
Formula: C18H17Cl2FN4 / Number of atoms: 42 / Formula weight: 379.259 / Formal charge: 0
Others

6d5l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FW7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D5L
History
Create componentApr 23, 2018
Initial releaseSep 19, 2018
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 12.01c1c(cc(Cl)c(c1)F)Cn3c(nc2ccc(Cl)cc23)N4CCNCC4
CACTVS 3.385Fc1ccc(Cn2c3cc(Cl)ccc3nc2N4CCNCC4)cc1Cl
OpenEye OEToolkits 2.0.6c1cc(c(cc1Cn2c3cc(ccc3nc2N4CCNCC4)Cl)Cl)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(Cn2c3cc(Cl)ccc3nc2N4CCNCC4)cc1Cl
OpenEye OEToolkits 2.0.6c1cc(c(cc1Cn2c3cc(ccc3nc2N4CCNCC4)Cl)Cl)F

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InChI

InChI 1.03InChI=1S/C18H17Cl2FN4/c19-13-2-4-16-17(10-13)25(11-12-1-3-15(21)14(20)9-12)18(23-16)24-7-5-22-6-8-24/h1-4,9-10,22H,5-8,11H2

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InChIKey

InChI 1.03JKACBCFXETVIIK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-1-[(3-chloro-4-fluorophenyl)methyl]-2-(piperazin-1-yl)-1H-benzimidazole
OpenEye OEToolkits 2.0.66-chloranyl-1-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-2-piperazin-1-yl-benzimidazole

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PDB entries

Showing all 1 items

PDB-6d5l:
Ras:SOS:Ras in complex with a small molecule activator

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