data_J8J
# 
_chem_comp.id                                    J8J 
_chem_comp.name                                  "5-[(5-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H23 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-01 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        469.492 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J8J 
_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        5SH7 
_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 
J8J C4  C1  C 0 1 Y N N 25.908 50.081 -11.653 -0.769 0.919  0.493  C4  J8J 1  
J8J C5  C2  C 0 1 Y N N 26.263 50.879 -10.565 -2.152 0.810  0.303  C5  J8J 2  
J8J C6  C3  C 0 1 Y N N 27.610 51.057 -10.243 -2.725 -0.452 0.049  C6  J8J 3  
J8J C8  C4  C 0 1 Y N N 26.339 52.175 -8.834  -4.296 1.106  0.076  C8  J8J 4  
J8J C10 C5  C 0 1 Y N N 25.956 52.994 -7.680  -5.613 1.775  0.007  C10 J8J 5  
J8J C13 C6  C 0 1 Y N N 26.530 54.540 -5.920  -7.991 1.659  -0.304 C13 J8J 6  
J8J C15 C7  C 0 1 Y N N 26.892 53.800 -7.033  -6.766 1.029  -0.241 C15 J8J 7  
J8J C20 C8  C 0 1 N N N 32.041 47.234 -12.947 -0.093 -6.372 0.339  C20 J8J 8  
J8J C22 C9  C 0 1 N N N 30.919 45.502 -12.919 0.563  -5.800 -1.459 C22 J8J 9  
J8J C24 C10 C 0 1 N N N 25.244 48.405 -14.035 2.059  0.988  0.143  C24 J8J 10 
J8J C1  C11 C 0 1 Y N N 26.906 49.474 -12.424 0.025  -0.207 0.426  C1  J8J 11 
J8J C11 C12 C 0 1 Y N N 24.671 52.908 -7.161  -5.709 3.155  0.194  C11 J8J 12 
J8J C12 C13 C 0 1 Y N N 25.248 54.457 -5.421  -8.079 3.028  -0.123 C12 J8J 13 
J8J C14 C14 C 0 1 Y N N 24.317 53.646 -6.045  -6.941 3.773  0.128  C14 J8J 14 
J8J C16 C15 C 0 1 N N N 29.405 49.016 -12.827 0.304  -2.664 0.096  C16 J8J 15 
J8J C19 C16 C 0 1 N N N 30.567 46.945 -13.443 0.593  -5.075 -0.107 C19 J8J 16 
J8J C2  C17 C 0 1 Y N N 28.278 49.662 -12.070 -0.549 -1.465 0.166  C2  J8J 17 
J8J C25 C18 C 0 1 N N N 25.109 47.142 -14.852 3.525  1.054  0.230  C25 J8J 18 
J8J C27 C19 C 0 1 N N N 25.991 45.982 -14.675 4.255  0.037  0.898  C27 J8J 19 
J8J C29 C20 C 0 1 N N N 24.677 44.860 -16.413 6.269  1.148  0.409  C29 J8J 20 
J8J C3  C21 C 0 1 Y N N 28.613 50.464 -10.984 -1.929 -1.580 -0.014 C3  J8J 21 
J8J C30 C22 C 0 1 N N N 23.848 45.910 -16.582 5.613  2.141  -0.245 C30 J8J 22 
J8J C31 C23 C 0 1 N N N 24.078 47.075 -15.754 4.223  2.112  -0.348 C31 J8J 23 
J8J C32 C24 C 0 1 N N N 22.755 45.815 -17.569 6.390  3.276  -0.862 C32 J8J 24 
J8J C34 C25 C 0 1 N N N 21.855 46.964 -17.927 5.623  4.253  -1.755 C34 J8J 25 
J8J C35 C26 C 0 1 N N N 22.898 46.536 -18.879 6.088  4.691  -0.364 C35 J8J 26 
J8J N17 N1  N 0 1 N N N 29.459 47.676 -12.824 -0.256 -3.883 -0.037 N17 J8J 27 
J8J N23 N2  N 0 1 N N N 26.513 48.635 -13.509 1.404  -0.096 0.605  N23 J8J 28 
J8J N28 N3  N 0 1 N N N 25.697 44.891 -15.513 5.598  0.113  0.968  N28 J8J 29 
J8J N7  N4  N 0 1 Y N N 27.629 51.876 -9.130  -4.086 -0.234 -0.091 N7  J8J 30 
J8J N9  N5  N 0 1 Y N N 25.475 51.584 -9.659  -3.155 1.710  0.307  N9  J8J 31 
J8J O18 O1  O 0 1 N N N 30.312 49.701 -13.299 1.513  -2.554 0.158  O18 J8J 32 
J8J O21 O2  O 0 1 N N N 32.335 45.814 -13.014 -0.583 -6.528 -0.999 O21 J8J 33 
J8J O26 O3  O 0 1 N N N 24.269 49.154 -13.885 1.436  1.912  -0.346 O26 J8J 34 
J8J O33 O4  O 0 1 N N N 26.951 45.905 -13.891 3.669  -0.902 1.408  O33 J8J 35 
J8J H37 H1  H 0 1 N N N 24.867 49.932 -11.899 -0.325 1.884  0.688  H37 J8J 36 
J8J H41 H2  H 0 1 N N N 27.254 55.184 -5.442  -8.884 1.083  -0.496 H41 J8J 37 
J8J H43 H3  H 0 1 N N N 27.906 53.847 -7.402  -6.699 -0.040 -0.383 H43 J8J 38 
J8J H46 H4  H 0 1 N N N 32.636 47.850 -13.638 0.609  -7.152 0.637  H46 J8J 39 
J8J H47 H5  H 0 1 N N N 32.100 47.659 -11.934 -0.882 -6.215 1.074  H47 J8J 40 
J8J H49 H6  H 0 1 N N N 30.572 45.299 -11.895 0.348  -5.140 -2.299 H49 J8J 41 
J8J H48 H7  H 0 1 N N N 30.592 44.690 -13.585 1.436  -6.429 -1.631 H48 J8J 42 
J8J H39 H8  H 0 1 N N N 23.944 52.262 -7.631  -4.821 3.737  0.391  H39 J8J 43 
J8J H40 H9  H 0 1 N N N 24.971 55.024 -4.545  -9.041 3.516  -0.173 H40 J8J 44 
J8J H42 H10 H 0 1 N N N 23.310 53.589 -5.660  -7.016 4.840  0.273  H42 J8J 45 
J8J H45 H11 H 0 1 N N N 30.517 46.960 -14.542 1.590  -4.924 0.305  H45 J8J 46 
J8J H52 H12 H 0 1 N N N 24.527 43.971 -17.008 7.346  1.183  0.482  H52 J8J 47 
J8J H36 H13 H 0 1 N N N 29.649 50.622 -10.723 -2.371 -2.545 -0.213 H36 J8J 48 
J8J H53 H14 H 0 1 N N N 23.414 47.921 -15.850 3.695  2.899  -0.868 H53 J8J 49 
J8J H54 H15 H 0 1 N N N 22.281 44.825 -17.643 7.421  3.048  -1.133 H54 J8J 50 
J8J H56 H16 H 0 1 N N N 20.795 46.780 -18.156 6.150  4.668  -2.615 H56 J8J 51 
J8J H55 H17 H 0 1 N N N 21.955 47.924 -17.399 4.557  4.076  -1.897 H55 J8J 52 
J8J H57 H18 H 0 1 N N N 23.773 47.178 -19.059 5.327  4.801  0.409  H57 J8J 53 
J8J H58 H19 H 0 1 N N N 22.613 46.034 -19.815 6.919  5.393  -0.309 H58 J8J 54 
J8J H44 H20 H 0 1 N N N 28.722 47.161 -12.387 -1.221 -3.971 -0.087 H44 J8J 55 
J8J H50 H21 H 0 1 N N N 27.257 48.140 -13.957 1.892  -0.799 1.062  H50 J8J 56 
J8J H51 H22 H 0 1 N N N 26.279 44.081 -15.442 6.092  -0.584 1.427  H51 J8J 57 
J8J H38 H23 H 0 1 N N N 28.440 52.189 -8.636  -4.762 -0.906 -0.273 H38 J8J 58 
# 
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 
J8J C1  C2  DOUB Y N 1  
J8J C1  C4  SING Y N 2  
J8J C1  N23 SING N N 3  
J8J C2  C3  SING Y N 4  
J8J C2  C16 SING N N 5  
J8J C3  C6  DOUB Y N 6  
J8J C4  C5  DOUB Y N 7  
J8J C5  C6  SING Y N 8  
J8J C5  N9  SING Y N 9  
J8J C6  N7  SING Y N 10 
J8J N7  C8  SING Y N 11 
J8J C8  N9  DOUB Y N 12 
J8J C8  C10 SING N N 13 
J8J C10 C11 DOUB Y N 14 
J8J C10 C15 SING Y N 15 
J8J C11 C14 SING Y N 16 
J8J C12 C13 SING Y N 17 
J8J C12 C14 DOUB Y N 18 
J8J C13 C15 DOUB Y N 19 
J8J C16 N17 SING N N 20 
J8J C16 O18 DOUB N N 21 
J8J N17 C19 SING N N 22 
J8J C19 C20 SING N N 23 
J8J C19 C22 SING N N 24 
J8J C20 O21 SING N N 25 
J8J O21 C22 SING N N 26 
J8J N23 C24 SING N N 27 
J8J C24 C25 SING N N 28 
J8J C24 O26 DOUB N N 29 
J8J C25 C27 SING N N 30 
J8J C25 C31 DOUB N N 31 
J8J C27 N28 SING N N 32 
J8J C27 O33 DOUB N N 33 
J8J N28 C29 SING N N 34 
J8J C29 C30 DOUB N N 35 
J8J C30 C31 SING N N 36 
J8J C30 C32 SING N N 37 
J8J C32 C35 SING N N 38 
J8J C32 C34 SING N N 39 
J8J C34 C35 SING N N 40 
J8J C4  H37 SING N N 41 
J8J C13 H41 SING N N 42 
J8J C15 H43 SING N N 43 
J8J C20 H46 SING N N 44 
J8J C20 H47 SING N N 45 
J8J C22 H49 SING N N 46 
J8J C22 H48 SING N N 47 
J8J C11 H39 SING N N 48 
J8J C12 H40 SING N N 49 
J8J C14 H42 SING N N 50 
J8J C19 H45 SING N N 51 
J8J C29 H52 SING N N 52 
J8J C3  H36 SING N N 53 
J8J C31 H53 SING N N 54 
J8J C32 H54 SING N N 55 
J8J C34 H56 SING N N 56 
J8J C34 H55 SING N N 57 
J8J C35 H57 SING N N 58 
J8J C35 H58 SING N N 59 
J8J N17 H44 SING N N 60 
J8J N23 H50 SING N N 61 
J8J N28 H51 SING N N 62 
J8J N7  H38 SING N N 63 
# 
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 
J8J SMILES           ACDLabs              12.01 "O=C(NC1COC1)c1cc2[NH]c(nc2cc1NC(=O)C1=CC(=CNC1=O)C1CC1)c1ccccc1"                                                                                                                                          
J8J InChI            InChI                1.03  "InChI=1S/C26H23N5O4/c32-24-19(8-16(11-27-24)14-6-7-14)26(34)31-20-10-22-21(9-18(20)25(33)28-17-12-35-13-17)29-23(30-22)15-4-2-1-3-5-15/h1-5,8-11,14,17H,6-7,12-13H2,(H,27,32)(H,28,33)(H,29,30)(H,31,34)" 
J8J InChIKey         InChI                1.03  BOUOGGRIGQQZCD-UHFFFAOYSA-N                                                                                                                                                                                
J8J SMILES_CANONICAL CACTVS               3.385 "O=C1NC=C(C=C1C(=O)Nc2cc3nc([nH]c3cc2C(=O)NC4COC4)c5ccccc5)C6CC6"                                                                                                                                          
J8J SMILES           CACTVS               3.385 "O=C1NC=C(C=C1C(=O)Nc2cc3nc([nH]c3cc2C(=O)NC4COC4)c5ccccc5)C6CC6"                                                                                                                                          
J8J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2[nH]c3cc(c(cc3n2)NC(=O)C4=CC(=CNC4=O)C5CC5)C(=O)NC6COC6"                                                                                                                                      
J8J SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2[nH]c3cc(c(cc3n2)NC(=O)C4=CC(=CNC4=O)C5CC5)C(=O)NC6COC6"                                                                                                                                      
# 
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 
J8J "SYSTEMATIC NAME" ACDLabs              12.01 "5-[(5-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonyl)amino]-N-(oxetan-3-yl)-2-phenyl-1H-benzimidazole-6-carboxamide"             
J8J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[(5-cyclopropyl-2-oxidanylidene-1~{H}-pyridin-3-yl)carbonylamino]-~{N}-(oxetan-3-yl)-2-phenyl-3~{H}-benzimidazole-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
J8J "Create component" 2022-02-01 RCSB 
J8J "Initial release"  2022-10-12 RCSB 
# 
