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SummaryGeometryRelated PDB entries

PJM

Summary
Name:N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
Formula:C36 H23 Cl F3 N7 O2
Formal charge:0
Formula weight:678.062 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide
OpenEye OEToolkits2.0.7~{N}-[(1~{R})-1-[2-chloranyl-4-(4-fluorophenyl)phenyl]-2-imidazol-1-yl-ethyl]-4-[5-[3-fluoranyl-5-(5-fluoranylpyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ncncc1F)c2cc(F)cc(c2)c3oc(nn3)c4ccc(cc4)C(=O)NC(Cn5ccnc5)c6c(Cl)cc(cc6)c7ccc(F)cc7
InChIInChI1.03InChI=1S/C36H23ClF3N7O2/c37-30-16-24(21-5-8-27(38)9-6-21)7-10-29(30)32(18-47-12-11-41-20-47)44-34(48)22-1-3-23(4-2-22)35-45-46-36(49-35)26-13-25(14-28(39)15-26)33-31(40)17-42-19-43-33/h1-17,19-20,32H,18H2,(H,44,48)/t32-/m0/s1
InChIKeyInChI1.03ZSDQWZVUVIKSDR-YTTGMZPUSA-N
SMILES_CANONICALCACTVS3.385Fc1ccc(cc1)c2ccc([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6cc(F)cc(c6)c7ncncc7F)c(Cl)c2
SMILESCACTVS3.385Fc1ccc(cc1)c2ccc([CH](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6cc(F)cc(c6)c7ncncc7F)c(Cl)c2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1c2nnc(o2)c3cc(cc(c3)F)c4c(cncn4)F)C(=O)N[C@@H](Cn5ccnc5)c6ccc(cc6Cl)c7ccc(cc7)F
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1c2nnc(o2)c3cc(cc(c3)F)c4c(cncn4)F)C(=O)NC(Cn5ccnc5)c6ccc(cc6Cl)c7ccc(cc7)F

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PDB entries from 2024-07-17

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