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- ChemComp-FVY: 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-1H-benzimidazol-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FVY
NameName: 1-[(3-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-1H-benzimidazol-2-amine

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Chemical information

Composition
Formula: C16H15ClFN3 / Number of atoms: 36 / Formula weight: 303.762 / Formal charge: 0
Others

6d5v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FVY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D5V
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 12.01c1c(c(cc2nc(n(c12)Cc3ccc(c(c3)Cl)F)N)C)C
CACTVS 3.385Cc1cc2nc(N)n(Cc3ccc(F)c(Cl)c3)c2cc1C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)n(c(n2)N)Cc3ccc(c(c3)Cl)F

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SMILES CANONICAL

CACTVS 3.385Cc1cc2nc(N)n(Cc3ccc(F)c(Cl)c3)c2cc1C
OpenEye OEToolkits 2.0.6Cc1cc2c(cc1C)n(c(n2)N)Cc3ccc(c(c3)Cl)F

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InChI

InChI 1.03InChI=1S/C16H15ClFN3/c1-9-5-14-15(6-10(9)2)21(16(19)20-14)8-11-3-4-13(18)12(17)7-11/h3-7H,8H2,1-2H3,(H2,19,20)

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InChIKey

InChI 1.03XXDDSHXUGVBBOJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-6d5v:
Ras:SOS:Ras in complex with a small molecule activator

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