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SummaryGeometryRelated PDB entries

55J

Summary
Name:1-methyl-5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine
Formula:C24 H16 F6 N6 O
Formal charge:0
Formula weight:518.414 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-methyl-5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-benzimidazol-2-amine
OpenEye OEToolkits1.9.21-methyl-5-[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl]oxy-N-[4-(trifluoromethyl)phenyl]benzimidazol-2-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c25nc(Nc1ccc(cc1)C(F)(F)F)n(c2ccc(Oc4cc(c3ncc(n3)C(F)(F)F)ncc4)c5)C
InChIInChI1.03InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)
InChIKeyInChI1.03YABJJWZLRMPFSI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5[nH]c(cn5)C(F)(F)F)ccc13
SMILESCACTVS3.385Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5[nH]c(cn5)C(F)(F)F)ccc13
SMILES_CANONICALOpenEye OEToolkits1.9.2Cn1c2ccc(cc2nc1Nc3ccc(cc3)C(F)(F)F)Oc4ccnc(c4)c5[nH]c(cn5)C(F)(F)F
SMILESOpenEye OEToolkits1.9.2Cn1c2ccc(cc2nc1Nc3ccc(cc3)C(F)(F)F)Oc4ccnc(c4)c5[nH]c(cn5)C(F)(F)F

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PDB entries from 2024-08-07

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