data_O50
# 
_chem_comp.id                                    O50 
_chem_comp.name                                  "2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H20 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-04-22 
_chem_comp.pdbx_modified_date                    2022-07-15 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        396.445 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O50 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7URD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
O50 C10 C1  C 0 1 Y N N 108.967 108.895 104.320 6.717  -2.287 0.579  C10 O50 1  
O50 C12 C2  C 0 1 Y N N 111.011 109.703 103.677 7.596  -0.802 -0.953 C12 O50 2  
O50 C13 C3  C 0 1 Y N N 111.497 109.566 104.963 6.472  -0.003 -0.891 C13 O50 3  
O50 C14 C4  C 0 1 N N N 107.541 108.521 103.938 6.880  -3.550 1.385  C14 O50 4  
O50 C15 C5  C 0 1 N N N 113.512 108.718 111.034 0.698  2.805  0.422  C15 O50 5  
O50 C16 C6  C 0 1 N N N 114.523 107.579 111.064 -0.516 1.913  0.369  C16 O50 6  
O50 C19 C7  C 0 1 Y N N 116.983 106.893 110.979 -2.872 1.635  0.341  C19 O50 7  
O50 C21 C8  C 0 1 Y N N 117.651 104.717 111.221 -3.756 -0.475 0.039  C21 O50 8  
O50 C22 C9  C 0 1 Y N N 118.972 105.061 111.018 -5.054 0.027  0.050  C22 O50 9  
O50 C23 C10 C 0 1 Y N N 119.320 106.378 110.785 -5.250 1.403  0.215  C23 O50 10 
O50 C24 C11 C 0 1 Y N N 118.287 107.298 110.770 -4.139 2.211  0.362  C24 O50 11 
O50 C25 C12 C 0 1 Y N N 120.060 103.998 111.050 -6.214 -0.883 -0.110 C25 O50 12 
O50 C27 C13 C 0 1 Y N N 120.746 101.871 110.674 -8.474 -1.201 -0.336 C27 O50 13 
O50 C28 C14 C 0 1 Y N N 122.011 102.196 111.126 -8.274 -2.569 -0.399 C28 O50 14 
O50 N29 N1  N 0 1 Y N N 122.263 103.425 111.527 -7.053 -3.068 -0.312 N29 O50 15 
O50 C01 C15 C 0 1 N N N 109.110 109.123 108.753 4.212  0.672  -2.463 C01 O50 16 
O50 C02 C16 C 0 1 Y N N 110.627 109.002 108.600 3.609  0.961  -1.112 C02 O50 17 
O50 C03 C17 C 0 1 Y N N 111.340 108.915 109.785 2.464  1.731  -1.005 C03 O50 18 
O50 C04 C18 C 0 1 Y N N 112.716 108.804 109.735 1.942  1.971  0.258  C04 O50 19 
O50 C05 C19 C 0 1 Y N N 113.343 108.784 108.506 2.576  1.438  1.365  C05 O50 20 
O50 C07 C20 C 0 1 Y N N 111.312 108.963 107.378 4.192  0.451  0.045  C07 O50 21 
O50 C08 C21 C 0 1 Y N N 110.686 109.073 105.972 5.419  -0.377 -0.052 C08 O50 22 
O50 C09 C22 C 0 1 Y N N 109.388 108.727 105.627 5.559  -1.546 0.700  C09 O50 23 
O50 C30 C23 C 0 1 Y N N 121.317 104.341 111.501 -6.017 -2.263 -0.170 C30 O50 24 
O50 N06 N2  N 0 1 Y N N 112.629 108.868 107.401 3.665  0.708  1.235  N06 O50 25 
O50 N11 N3  N 0 1 Y N N 109.773 109.366 103.397 7.685  -1.901 -0.229 N11 O50 26 
O50 N18 N4  N 0 1 N N N 115.936 107.902 110.957 -1.748 2.443  0.495  N18 O50 27 
O50 N20 N5  N 0 1 Y N N 116.702 105.628 111.199 -2.722 0.329  0.183  N20 O50 28 
O50 N26 N6  N 0 1 Y N N 119.790 102.776 110.642 -7.445 -0.387 -0.193 N26 O50 29 
O50 O17 O1  O 0 1 N N N 114.144 106.466 111.170 -0.383 0.717  0.214  O17 O50 30 
O50 H1  H1  H 0 1 N N N 111.652 110.089 102.898 8.415  -0.521 -1.598 H1  O50 31 
O50 H2  H2  H 0 1 N N N 112.517 109.845 105.183 6.408  0.898  -1.483 H2  O50 32 
O50 H3  H3  H 0 1 N N N 107.385 108.715 102.867 6.493  -4.396 0.817  H3  O50 33 
O50 H4  H4  H 0 1 N N N 107.374 107.454 104.146 7.936  -3.709 1.600  H4  O50 34 
O50 H5  H5  H 0 1 N N N 106.834 109.124 104.526 6.328  -3.457 2.320  H5  O50 35 
O50 H6  H6  H 0 1 N N N 114.054 109.666 111.172 0.644  3.539  -0.382 H6  O50 36 
O50 H7  H7  H 0 1 N N N 112.805 108.576 111.865 0.729  3.319  1.382  H7  O50 37 
O50 H8  H8  H 0 1 N N N 117.392 103.684 111.401 -3.594 -1.536 -0.088 H8  O50 38 
O50 H9  H9  H 0 1 N N N 120.346 106.674 110.623 -6.245 1.823  0.228  H9  O50 39 
O50 H10 H10 H 0 1 N N N 118.502 108.342 110.593 -4.253 3.277  0.493  H10 O50 40 
O50 H11 H11 H 0 1 N N N 120.539 100.864 110.343 -9.474 -0.798 -0.407 H11 O50 41 
O50 H12 H12 H 0 1 N N N 122.788 101.447 111.150 -9.119 -3.231 -0.520 H12 O50 42 
O50 H13 H13 H 0 1 N N N 108.661 108.119 108.769 4.996  1.400  -2.673 H13 O50 43 
O50 H14 H14 H 0 1 N N N 108.877 109.644 109.693 4.638  -0.331 -2.463 H14 O50 44 
O50 H15 H15 H 0 1 N N N 108.701 109.694 107.906 3.439  0.739  -3.228 H15 O50 45 
O50 H16 H16 H 0 1 N N N 110.827 108.934 110.735 1.987  2.137  -1.885 H16 O50 46 
O50 H17 H17 H 0 1 N N N 114.418 108.700 108.449 2.173  1.623  2.350  H17 O50 47 
O50 H18 H18 H 0 1 N N N 108.713 108.331 106.371 4.771  -1.866 1.367  H18 O50 48 
O50 H19 H19 H 0 1 N N N 121.523 105.349 111.829 -5.020 -2.671 -0.099 H19 O50 49 
O50 H20 H20 H 0 1 N N N 116.200 108.862 110.864 -1.852 3.387  0.692  H20 O50 50 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
O50 N11 C12 DOUB Y N 1  
O50 N11 C10 SING Y N 2  
O50 C12 C13 SING Y N 3  
O50 C14 C10 SING N N 4  
O50 C10 C09 DOUB Y N 5  
O50 C13 C08 DOUB Y N 6  
O50 C09 C08 SING Y N 7  
O50 C08 C07 SING N N 8  
O50 C07 N06 DOUB Y N 9  
O50 C07 C02 SING Y N 10 
O50 N06 C05 SING Y N 11 
O50 C05 C04 DOUB Y N 12 
O50 C02 C01 SING N N 13 
O50 C02 C03 DOUB Y N 14 
O50 C04 C03 SING Y N 15 
O50 C04 C15 SING N N 16 
O50 N26 C27 DOUB Y N 17 
O50 N26 C25 SING Y N 18 
O50 C27 C28 SING Y N 19 
O50 C24 C23 DOUB Y N 20 
O50 C24 C19 SING Y N 21 
O50 C23 C22 SING Y N 22 
O50 N18 C19 SING N N 23 
O50 N18 C16 SING N N 24 
O50 C19 N20 DOUB Y N 25 
O50 C22 C25 SING N N 26 
O50 C22 C21 DOUB Y N 27 
O50 C15 C16 SING N N 28 
O50 C25 C30 DOUB Y N 29 
O50 C16 O17 DOUB N N 30 
O50 C28 N29 DOUB Y N 31 
O50 N20 C21 SING Y N 32 
O50 C30 N29 SING Y N 33 
O50 C12 H1  SING N N 34 
O50 C13 H2  SING N N 35 
O50 C14 H3  SING N N 36 
O50 C14 H4  SING N N 37 
O50 C14 H5  SING N N 38 
O50 C15 H6  SING N N 39 
O50 C15 H7  SING N N 40 
O50 C21 H8  SING N N 41 
O50 C23 H9  SING N N 42 
O50 C24 H10 SING N N 43 
O50 C27 H11 SING N N 44 
O50 C28 H12 SING N N 45 
O50 C01 H13 SING N N 46 
O50 C01 H14 SING N N 47 
O50 C01 H15 SING N N 48 
O50 C03 H16 SING N N 49 
O50 C05 H17 SING N N 50 
O50 C09 H18 SING N N 51 
O50 C30 H19 SING N N 52 
O50 N18 H20 SING N N 53 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
O50 SMILES           ACDLabs              12.01 "O=C(Nc1ccc(cn1)c1cnccn1)Cc1cc(C)c(nc1)c1ccnc(C)c1"                                                                                                     
O50 InChI            InChI                1.03  "InChI=1S/C23H20N6O/c1-15-9-17(12-28-23(15)18-5-6-25-16(2)10-18)11-22(30)29-21-4-3-19(13-27-21)20-14-24-7-8-26-20/h3-10,12-14H,11H2,1-2H3,(H,27,29,30)" 
O50 InChIKey         InChI                1.03  XXYGTCZJJLTAGH-UHFFFAOYSA-N                                                                                                                             
O50 SMILES_CANONICAL CACTVS               3.385 "Cc1cc(ccn1)c2ncc(CC(=O)Nc3ccc(cn3)c4cnccn4)cc2C"                                                                                                       
O50 SMILES           CACTVS               3.385 "Cc1cc(ccn1)c2ncc(CC(=O)Nc3ccc(cn3)c4cnccn4)cc2C"                                                                                                       
O50 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1c2ccnc(c2)C)CC(=O)Nc3ccc(cn3)c4cnccn4"                                                                                                       
O50 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cnc1c2ccnc(c2)C)CC(=O)Nc3ccc(cn3)c4cnccn4"                                                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
O50 "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(2P)-2',3-dimethyl[2,4'-bipyridin]-5-yl]-N-[(5P)-5-(pyrazin-2-yl)pyridin-2-yl]acetamide"    
O50 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[5-methyl-6-(2-methylpyridin-4-yl)pyridin-3-yl]-~{N}-(5-pyrazin-2-ylpyridin-2-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O50 "Create component" 2022-04-22 RCSB 
O50 "Initial release"  2022-07-20 RCSB 
# 
