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- ChemComp-FVM: 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-py... -

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Basic information

EntryDatabase: PDB chemical components / ID: FVM
NameName: 6-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-1H-benzimidazole

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Chemical information

Composition
Formula: C26H28ClFN6 / Number of atoms: 62 / Formula weight: 478.992 / Formal charge: 0
Others

6d56

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FVM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6D56
History
Create componentApr 20, 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 12.01n4c2c(c1c(C)nnc1C)cc(cc2n(Cc3cc(C)c(c(C)c3)F)c4N6CC5(CNC5)C6)Cl
CACTVS 3.385Cc1[nH]nc(C)c1c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CC5(C4)CNC5)c6c([nH]nc6C)C)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]nc(C)c1c2cc(Cl)cc3n(Cc4cc(C)c(F)c(C)c4)c(nc23)N5CC6(CNC6)C5
OpenEye OEToolkits 2.0.6Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CC5(C4)CNC5)c6c([nH]nc6C)C)Cl

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InChI

InChI 1.03InChI=1S/C26H28ClFN6/c1-14-5-18(6-15(2)23(14)28)9-34-21-8-19(27)7-20(22-16(3)31-32-17(22)4)24(21)30-25(34)33-12-26(13-33)10-29-11-26/h5-8,29H,9-13H2,1-4H3,(H,31,32)

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InChIKey

InChI 1.03WYYRAJGTUGUYGY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-1H-benzimidazole
OpenEye OEToolkits 2.0.66-chloranyl-2-(2,6-diazaspiro[3.3]heptan-2-yl)-4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-1-[(4-fluoranyl-3,5-dimethyl-phenyl)methyl]benzimidazole

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PDB entries

Showing all 1 items

PDB-6d56:
Ras:SOS:Ras in complex with a small molecule activator

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