data_J6J
# 
_chem_comp.id                                    J6J 
_chem_comp.name                                  "6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H29 F2 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-08-14 
_chem_comp.pdbx_modified_date                    2018-11-16 
_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                        597.611 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     J6J 
_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        5QJ1 
_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 
J6J C13 C1  C 0 1 Y N N 14.363 -11.312 -8.587  6.222  0.478  0.473  C13 J6J 1  
J6J C18 C2  C 0 1 Y N N 13.121 -11.799 -8.174  7.213  -0.093 1.276  C18 J6J 2  
J6J C17 C3  C 0 1 Y N N 12.887 -12.109 -6.846  8.445  0.516  1.383  C17 J6J 3  
J6J C16 C4  C 0 1 Y N N 13.878 -11.850 -5.932  8.701  1.694  0.698  C16 J6J 4  
J6J C15 C5  C 0 1 Y N N 15.117 -11.370 -6.288  7.721  2.266  -0.099 C15 J6J 5  
J6J C20 C6  C 0 1 Y N N 15.018 -9.394  -15.774 -0.743 -1.938 -0.791 C20 J6J 6  
J6J C21 C7  C 0 1 N N N 12.384 -14.812 -10.951 3.397  3.895  -1.533 C21 J6J 7  
J6J C22 C8  C 0 1 Y N N 15.135 -10.425 -16.702 -1.190 -3.138 -1.346 C22 J6J 8  
J6J C23 C9  C 0 1 Y N N 14.866 -10.209 -18.045 -2.481 -3.248 -1.817 C23 J6J 9  
J6J C24 C10 C 0 1 Y N N 14.462 -8.942  -18.482 -3.346 -2.166 -1.742 C24 J6J 10 
J6J C34 C11 C 0 1 Y N N 11.863 -4.678  -19.620 -5.447 2.222  0.605  C34 J6J 11 
J6J C27 C12 C 0 1 N N N 13.884 -6.482  -17.868 -3.823 0.198  -1.105 C27 J6J 12 
J6J C33 C13 C 0 1 N N N 14.224 -3.917  -20.508 -4.661 3.332  -1.607 C33 J6J 13 
J6J O1  O1  O 0 1 Y N N 15.499 -9.974  -10.212 4.533  -1.300 0.976  O1  J6J 14 
J6J C2  C14 C 0 1 Y N N 14.609 -11.010 -10.003 4.900  -0.166 0.358  C2  J6J 15 
J6J C3  C15 C 0 1 Y N N 14.104 -11.468 -11.188 3.843  0.306  -0.403 C3  J6J 16 
J6J C4  C16 C 0 1 Y N N 14.711 -10.655 -12.236 2.749  -0.665 -0.200 C4  J6J 17 
J6J C5  C17 C 0 1 Y N N 15.546 -9.767  -11.576 3.261  -1.637 0.674  C5  J6J 18 
J6J C6  C18 C 0 1 Y N N 14.599 -10.569 -13.625 1.447  -0.760 -0.678 C6  J6J 19 
J6J C7  C19 C 0 1 Y N N 15.322 -9.594  -14.327 0.648  -1.827 -0.287 C7  J6J 20 
J6J C8  C20 C 0 1 Y N N 16.178 -8.711  -13.626 1.159  -2.799 0.586  C8  J6J 21 
J6J C9  C21 C 0 1 Y N N 16.276 -8.796  -12.227 2.455  -2.701 1.061  C9  J6J 22 
J6J C10 C22 C 0 1 N N N 13.072 -12.526 -11.435 3.816  1.514  -1.234 C10 J6J 23 
J6J O11 O2  O 0 1 N N N 12.000 -12.247 -11.975 4.149  1.455  -2.403 O11 J6J 24 
J6J N12 N1  N 0 1 N N N 13.379 -13.757 -11.036 3.424  2.689  -0.703 N12 J6J 25 
J6J C14 C23 C 0 1 Y N N 15.360 -11.112 -7.627  6.486  1.666  -0.215 C14 J6J 26 
J6J F19 F1  F 0 1 N N N 13.589 -11.985 -4.614  9.910  2.287  0.808  F19 J6J 27 
J6J C25 C24 C 0 1 Y N N 14.349 -7.882  -17.574 -2.907 -0.956 -1.187 C25 J6J 28 
J6J C26 C25 C 0 1 Y N N 14.636 -8.133  -16.230 -1.599 -0.845 -0.715 C26 J6J 29 
J6J N28 N2  N 0 1 N N N 13.878 -6.066  -19.150 -3.398 1.360  -0.570 N28 J6J 30 
J6J O29 O3  O 0 1 N N N 13.525 -5.735  -16.960 -4.962 0.100  -1.520 O29 J6J 31 
J6J N30 N3  N 0 1 N N N 16.966 -7.796  -14.334 0.355  -3.870 0.979  N30 J6J 32 
J6J C31 C26 C 0 1 N N N 13.399 -4.725  -19.523 -4.338 2.468  -0.386 C31 J6J 33 
J6J C32 C27 C 0 1 N N N 14.170 -3.497  -19.073 -3.783 3.890  -0.485 C32 J6J 34 
J6J N35 N4  N 0 1 Y N N 11.295 -3.466  -19.628 -5.233 1.405  1.616  N35 J6J 35 
J6J C36 C28 C 0 1 Y N N 9.953  -3.452  -19.639 -6.182 1.164  2.506  C36 J6J 36 
J6J C37 C29 C 0 1 Y N N 9.212  -4.625  -19.669 -7.415 1.786  2.363  C37 J6J 37 
J6J C38 C30 C 0 1 Y N N 9.902  -5.819  -19.664 -7.601 2.640  1.285  C38 J6J 38 
J6J N39 N5  N 0 1 Y N N 11.243 -5.864  -19.644 -6.602 2.835  0.439  N39 J6J 39 
J6J C40 C31 C 0 1 N N N 17.793 -6.773  -13.713 0.885  -4.887 1.891  C40 J6J 40 
J6J C41 C32 C 0 1 N N N 16.971 -5.604  -13.265 -0.191 -5.942 2.158  C41 J6J 41 
J6J F42 F2  F 0 1 N N N 7.862  -4.601  -19.800 -8.410 1.561  3.248  F42 J6J 42 
J6J O43 O4  O 0 1 N N N 14.131 -8.649  -19.778 -4.615 -2.278 -2.207 O43 J6J 43 
J6J C44 C33 C 0 1 N N N 13.723 -9.728  -20.626 -4.994 -3.540 -2.761 C44 J6J 44 
J6J H51 H1  H 0 1 N N N 12.333 -11.935 -8.900  7.015  -1.011 1.810  H51 J6J 45 
J6J H50 H2  H 0 1 N N N 11.948 -12.544 -6.536  9.212  0.076  2.003  H50 J6J 46 
J6J H49 H3  H 0 1 N N N 15.880 -11.199 -5.543  7.926  3.184  -0.630 H49 J6J 47 
J6J H54 H4  H 0 1 N N N 12.861 -15.739 -10.600 4.399  4.099  -1.911 H54 J6J 48 
J6J H52 H5  H 0 1 N N N 11.595 -14.516 -10.244 2.717  3.745  -2.371 H52 J6J 49 
J6J H53 H6  H 0 1 N N N 11.942 -14.980 -11.944 3.055  4.740  -0.935 H53 J6J 50 
J6J H55 H7  H 0 1 N N N 15.440 -11.407 -16.371 -0.521 -3.984 -1.408 H55 J6J 51 
J6J H56 H8  H 0 1 N N N 14.968 -11.018 -18.753 -2.820 -4.180 -2.245 H56 J6J 52 
J6J H62 H9  H 0 1 N N N 15.152 -4.338  -20.922 -4.173 3.075  -2.547 H62 J6J 53 
J6J H63 H10 H 0 1 N N N 13.722 -3.311  -21.276 -5.675 3.722  -1.694 H63 J6J 54 
J6J H45 H11 H 0 1 N N N 13.956 -11.253 -14.159 1.059  -0.009 -1.350 H45 J6J 55 
J6J H46 H12 H 0 1 N N N 16.908 -8.117  -11.675 2.841  -3.454 1.732  H46 J6J 56 
J6J H47 H13 H 0 1 N N N 14.325 -13.963 -10.786 3.159  2.735  0.229  H47 J6J 57 
J6J H48 H14 H 0 1 N N N 16.331 -10.752 -7.933  5.724  2.112  -0.837 H48 J6J 58 
J6J H57 H15 H 0 1 N N N 14.559 -7.323  -15.520 -1.254 0.084  -0.286 H57 J6J 59 
J6J H58 H16 H 0 1 N N N 14.207 -6.683  -19.865 -2.470 1.462  -0.308 H58 J6J 60 
J6J H59 H17 H 0 1 N N N 16.335 -7.305  -14.935 -0.554 -3.941 0.648  H59 J6J 61 
J6J H60 H18 H 0 1 N N N 15.058 -3.610  -18.434 -2.717 4.001  -0.688 H60 J6J 62 
J6J H61 H19 H 0 1 N N N 13.628 -2.583  -18.789 -4.219 4.648  0.166  H61 J6J 63 
J6J H64 H20 H 0 1 N N N 9.437  -2.504  -19.624 -6.000 0.493  3.332  H64 J6J 64 
J6J H65 H21 H 0 1 N N N 9.347  -6.745  -19.677 -8.546 3.142  1.140  H65 J6J 65 
J6J H67 H22 H 0 1 N N N 18.304 -7.207  -12.841 1.755  -5.363 1.439  H67 J6J 66 
J6J H66 H23 H 0 1 N N N 18.541 -6.427  -14.441 1.175  -4.417 2.831  H66 J6J 67 
J6J H69 H24 H 0 1 N N N 17.625 -4.851  -12.801 -1.061 -5.466 2.611  H69 J6J 68 
J6J H68 H25 H 0 1 N N N 16.460 -5.161  -14.133 -0.481 -6.412 1.219  H68 J6J 69 
J6J H70 H26 H 0 1 N N N 16.223 -5.941  -12.532 0.203  -6.699 2.837  H70 J6J 70 
J6J H71 H27 H 0 1 N N N 13.491 -9.340  -21.629 -4.350 -3.773 -3.609 H71 J6J 71 
J6J H72 H28 H 0 1 N N N 14.536 -10.466 -20.697 -4.891 -4.315 -2.002 H72 J6J 72 
J6J H73 H29 H 0 1 N N N 12.828 -10.208 -20.203 -6.031 -3.493 -3.094 H73 J6J 73 
# 
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 
J6J C44 O43 SING N N 1  
J6J C33 C31 SING N N 2  
J6J C33 C32 SING N N 3  
J6J F42 C37 SING N N 4  
J6J O43 C24 SING N N 5  
J6J C37 C38 DOUB Y N 6  
J6J C37 C36 SING Y N 7  
J6J C38 N39 SING Y N 8  
J6J N39 C34 DOUB Y N 9  
J6J C36 N35 DOUB Y N 10 
J6J N35 C34 SING Y N 11 
J6J C34 C31 SING N N 12 
J6J C31 N28 SING N N 13 
J6J C31 C32 SING N N 14 
J6J N28 C27 SING N N 15 
J6J C24 C23 DOUB Y N 16 
J6J C24 C25 SING Y N 17 
J6J C23 C22 SING Y N 18 
J6J C27 C25 SING N N 19 
J6J C27 O29 DOUB N N 20 
J6J C25 C26 DOUB Y N 21 
J6J C22 C20 DOUB Y N 22 
J6J C26 C20 SING Y N 23 
J6J C20 C7  SING N N 24 
J6J N30 C40 SING N N 25 
J6J N30 C8  SING N N 26 
J6J C7  C8  DOUB Y N 27 
J6J C7  C6  SING Y N 28 
J6J C40 C41 SING N N 29 
J6J C8  C9  SING Y N 30 
J6J C6  C4  DOUB Y N 31 
J6J C4  C5  SING Y N 32 
J6J C4  C3  SING Y N 33 
J6J C9  C5  DOUB Y N 34 
J6J O11 C10 DOUB N N 35 
J6J C5  O1  SING Y N 36 
J6J C10 C3  SING N N 37 
J6J C10 N12 SING N N 38 
J6J C3  C2  DOUB Y N 39 
J6J N12 C21 SING N N 40 
J6J O1  C2  SING Y N 41 
J6J C2  C13 SING N N 42 
J6J C13 C18 DOUB Y N 43 
J6J C13 C14 SING Y N 44 
J6J C18 C17 SING Y N 45 
J6J C14 C15 DOUB Y N 46 
J6J C17 C16 DOUB Y N 47 
J6J C15 C16 SING Y N 48 
J6J C16 F19 SING N N 49 
J6J C18 H51 SING N N 50 
J6J C17 H50 SING N N 51 
J6J C15 H49 SING N N 52 
J6J C21 H54 SING N N 53 
J6J C21 H52 SING N N 54 
J6J C21 H53 SING N N 55 
J6J C22 H55 SING N N 56 
J6J C23 H56 SING N N 57 
J6J C33 H62 SING N N 58 
J6J C33 H63 SING N N 59 
J6J C6  H45 SING N N 60 
J6J C9  H46 SING N N 61 
J6J N12 H47 SING N N 62 
J6J C14 H48 SING N N 63 
J6J C26 H57 SING N N 64 
J6J N28 H58 SING N N 65 
J6J N30 H59 SING N N 66 
J6J C32 H60 SING N N 67 
J6J C32 H61 SING N N 68 
J6J C36 H64 SING N N 69 
J6J C38 H65 SING N N 70 
J6J C40 H67 SING N N 71 
J6J C40 H66 SING N N 72 
J6J C41 H69 SING N N 73 
J6J C41 H68 SING N N 74 
J6J C41 H70 SING N N 75 
J6J C44 H71 SING N N 76 
J6J C44 H72 SING N N 77 
J6J C44 H73 SING N N 78 
# 
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 
J6J SMILES           ACDLabs              12.01 "c1(ccc(F)cc1)c2oc6c(c2C(NC)=O)cc(c5ccc(c(C(=O)NC4(c3ncc(cn3)F)CC4)c5)OC)c(c6)NCC" 
J6J InChI            InChI                1.03  
"InChI=1S/C33H29F2N5O4/c1-4-37-25-15-27-23(28(31(42)36-2)29(44-27)18-5-8-20(34)9-6-18)14-22(25)19-7-10-26(43-3)24(13-19)30(41)40-33(11-12-33)32-38-16-21(35)17-39-32/h5-10,13-17,37H,4,11-12H2,1-3H3,(H,36,42)(H,40,41)" 
J6J InChIKey         InChI                1.03  BVKBIOLUEGUBHD-UHFFFAOYSA-N 
J6J SMILES_CANONICAL CACTVS               3.385 "CCNc1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4ccc(OC)c(c4)C(=O)NC5(CC5)c6ncc(F)cn6" 
J6J SMILES           CACTVS               3.385 "CCNc1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4ccc(OC)c(c4)C(=O)NC5(CC5)c6ncc(F)cn6" 
J6J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNc1cc2c(cc1c3ccc(c(c3)C(=O)NC4(CC4)c5ncc(cn5)F)OC)c(c(o2)c6ccc(cc6)F)C(=O)NC" 
J6J SMILES           "OpenEye OEToolkits" 2.0.6 "CCNc1cc2c(cc1c3ccc(c(c3)C(=O)NC4(CC4)c5ncc(cn5)F)OC)c(c(o2)c6ccc(cc6)F)C(=O)NC" 
# 
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 
J6J "SYSTEMATIC NAME" ACDLabs              12.01 "6-(ethylamino)-2-(4-fluorophenyl)-5-(3-{[1-(5-fluoropyrimidin-2-yl)cyclopropyl]carbamoyl}-4-methoxyphenyl)-N-methyl-1-benzofuran-3-carboxamide"        
J6J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(ethylamino)-5-[3-[[1-(5-fluoranylpyrimidin-2-yl)cyclopropyl]carbamoyl]-4-methoxy-phenyl]-2-(4-fluorophenyl)-~{N}-methyl-1-benzofuran-3-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 
J6J "Create component" 2018-08-14 RCSB 
J6J "Initial release"  2018-11-21 RCSB 
# 
