data_J6D # _chem_comp.id J6D _chem_comp.name "6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-(3-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H30 F N5 O5 S" _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 627.685 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J6D _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 5QJ0 _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 J6D C13 C1 C 0 1 Y N N 29.689 10.665 14.543 -6.075 1.007 -0.491 C13 J6D 1 J6D C18 C2 C 0 1 Y N N 29.854 11.355 15.747 -7.074 0.334 -1.199 C18 J6D 2 J6D C17 C3 C 0 1 Y N N 30.967 12.151 15.962 -8.322 0.903 -1.335 C17 J6D 3 J6D C16 C4 C 0 1 Y N N 31.880 12.278 14.949 -8.587 2.142 -0.771 C16 J6D 4 J6D C15 C5 C 0 1 Y N N 31.749 11.639 13.743 -7.599 2.815 -0.068 C15 J6D 5 J6D C20 C6 C 0 1 Y N N 23.372 6.847 13.487 0.969 -1.130 0.837 C20 J6D 6 J6D C21 C7 C 0 1 Y N N 23.424 5.718 14.310 1.419 -2.194 1.619 C21 J6D 7 J6D C22 C8 C 0 1 Y N N 22.293 4.949 14.532 2.727 -2.224 2.063 C22 J6D 8 J6D C23 C9 C 0 1 Y N N 21.104 5.265 13.896 3.596 -1.203 1.737 C23 J6D 9 J6D C24 C10 C 0 1 Y N N 21.030 6.371 13.049 3.157 -0.132 0.955 C24 J6D 10 J6D C34 C11 C 0 1 Y N N 17.913 4.013 9.320 8.030 0.733 -2.135 C34 J6D 11 J6D O1 O1 O 0 1 Y N N 28.211 9.636 12.956 -4.362 -0.785 -0.844 O1 J6D 12 J6D C2 C12 C 0 1 Y N N 28.494 9.845 14.298 -4.738 0.404 -0.343 C2 J6D 13 J6D C3 C13 C 0 1 Y N N 27.525 9.300 15.089 -3.672 0.974 0.333 C3 J6D 14 J6D C4 C14 C 0 1 Y N N 26.534 8.736 14.194 -2.563 0.007 0.207 C4 J6D 15 J6D C5 C15 C 0 1 Y N N 27.012 8.970 12.910 -3.076 -1.064 -0.542 C5 J6D 16 J6D C6 C16 C 0 1 Y N N 25.312 8.093 14.358 -1.247 -0.012 0.657 C6 J6D 17 J6D C7 C17 C 0 1 Y N N 24.598 7.658 13.240 -0.436 -1.100 0.363 C7 J6D 18 J6D C8 C18 C 0 1 Y N N 25.138 7.920 11.960 -0.949 -2.171 -0.386 C8 J6D 19 J6D C9 C19 C 0 1 Y N N 26.345 8.585 11.765 -2.258 -2.149 -0.832 C9 J6D 20 J6D C10 C20 C 0 1 N N N 27.386 9.261 16.548 -3.649 2.266 1.027 C10 J6D 21 J6D O11 O2 O 0 1 N N N 26.355 9.678 17.080 -3.951 2.330 2.204 O11 J6D 22 J6D N12 N1 N 0 1 N N N 28.394 8.732 17.241 -3.294 3.383 0.360 N12 J6D 23 J6D C14 C21 C 0 1 Y N N 30.656 10.813 13.552 -6.346 2.258 0.071 C14 J6D 24 J6D F19 F1 F 0 1 N N N 32.992 13.032 15.164 -9.812 2.695 -0.906 F19 J6D 25 J6D C25 C22 C 0 1 Y N N 22.155 7.178 12.883 1.838 -0.094 0.509 C25 J6D 26 J6D C26 C23 C 0 1 N N N 19.765 6.610 12.281 4.089 0.962 0.606 C26 J6D 27 J6D N27 N2 N 0 1 N N N 19.878 7.162 11.055 5.363 0.927 1.044 N27 J6D 28 J6D O28 O3 O 0 1 N N N 18.687 6.248 12.734 3.706 1.893 -0.075 O28 J6D 29 J6D C29 C24 C 0 1 N N N 18.723 7.510 10.209 6.256 2.060 0.790 C29 J6D 30 J6D C30 C25 C 0 1 Y N N 17.955 6.260 9.675 7.032 2.000 -0.500 C30 J6D 31 J6D C31 C26 C 0 1 N N N 18.821 8.678 9.248 6.941 2.704 1.998 C31 J6D 32 J6D C32 C27 C 0 1 N N N 18.015 8.821 10.494 5.806 3.438 1.281 C32 J6D 33 J6D N33 N3 N 0 1 Y N N 18.566 5.077 9.817 7.350 0.825 -1.004 N33 J6D 34 J6D C35 C28 C 0 1 Y N N 16.686 4.103 8.694 8.414 1.895 -2.787 C35 J6D 35 J6D C36 C29 C 0 1 Y N N 16.163 5.375 8.600 8.067 3.112 -2.223 C36 J6D 36 J6D N37 N4 N 0 1 Y N N 16.771 6.472 9.089 7.385 3.125 -1.089 N37 J6D 37 J6D N38 N5 N 0 1 N N N 24.472 7.493 10.758 -0.134 -3.264 -0.682 N38 J6D 38 J6D S39 S1 S 0 1 N N N 23.597 8.591 9.907 -0.168 -4.608 0.284 S39 J6D 39 J6D O40 O4 O 0 1 N N N 23.445 9.749 10.724 1.171 -5.084 0.270 O40 J6D 40 J6D O41 O5 O 0 1 N N N 22.421 7.922 9.455 -0.773 -4.159 1.488 O41 J6D 41 J6D C42 C30 C 0 1 N N N 24.564 9.010 8.508 -1.263 -5.763 -0.586 C42 J6D 42 J6D C43 C31 C 0 1 N N N 28.413 8.737 18.696 -3.272 4.674 1.053 C43 J6D 43 J6D C44 C32 C 0 1 N N N 24.754 6.135 10.239 0.753 -3.221 -1.848 C44 J6D 44 J6D C45 C33 C 0 1 N N N 24.424 5.006 11.145 2.065 -2.532 -1.466 C45 J6D 45 J6D H52 H1 H 0 1 N N N 29.104 11.267 16.519 -6.869 -0.631 -1.640 H52 J6D 46 J6D H51 H2 H 0 1 N N N 31.111 12.659 16.904 -9.095 0.384 -1.882 H51 J6D 47 J6D H50 H3 H 0 1 N N N 32.481 11.777 12.961 -7.811 3.780 0.369 H50 J6D 48 J6D H53 H4 H 0 1 N N N 24.357 5.442 14.778 0.743 -2.996 1.877 H53 J6D 49 J6D H54 H5 H 0 1 N N N 22.339 4.103 15.201 3.070 -3.050 2.668 H54 J6D 50 J6D H55 H6 H 0 1 N N N 20.229 4.652 14.057 4.617 -1.232 2.088 H55 J6D 51 J6D H62 H7 H 0 1 N N N 18.371 3.039 9.415 8.286 -0.234 -2.543 H62 J6D 52 J6D H46 H8 H 0 1 N N N 24.916 7.930 15.349 -0.858 0.815 1.233 H46 J6D 53 J6D H47 H9 H 0 1 N N N 26.735 8.787 10.779 -2.645 -2.977 -1.407 H47 J6D 54 J6D H48 H10 H 0 1 N N N 29.159 8.320 16.747 -3.053 3.332 -0.578 H48 J6D 55 J6D H49 H11 H 0 1 N N N 30.551 10.275 12.621 -5.578 2.783 0.618 H49 J6D 56 J6D H56 H12 H 0 1 N N N 22.085 8.071 12.280 1.493 0.731 -0.097 H56 J6D 57 J6D H57 H13 H 0 1 N N N 20.795 7.345 10.701 5.689 0.151 1.526 H57 J6D 58 J6D H59 H14 H 0 1 N N N 19.770 9.224 9.143 6.727 2.284 2.981 H59 J6D 59 J6D H58 H15 H 0 1 N N N 18.317 8.628 8.272 7.953 3.084 1.859 H58 J6D 60 J6D H61 H16 H 0 1 N N N 18.371 9.472 11.306 6.071 4.301 0.670 H61 J6D 61 J6D H60 H17 H 0 1 N N N 16.918 8.876 10.434 4.845 3.501 1.792 H60 J6D 62 J6D H63 H18 H 0 1 N N N 16.171 3.237 8.305 8.970 1.852 -3.711 H63 J6D 63 J6D H64 H19 H 0 1 N N N 15.211 5.499 8.106 8.350 4.038 -2.703 H64 J6D 64 J6D H65 H20 H 0 1 N N N 25.478 9.528 8.835 -1.344 -6.688 -0.014 H65 J6D 65 J6D H67 H21 H 0 1 N N N 24.837 8.094 7.963 -2.250 -5.315 -0.695 H67 J6D 66 J6D H66 H22 H 0 1 N N N 23.985 9.671 7.847 -0.852 -5.981 -1.572 H66 J6D 67 J6D H69 H23 H 0 1 N N N 29.333 8.251 19.053 -2.963 5.454 0.358 H69 J6D 68 J6D H70 H24 H 0 1 N N N 28.382 9.775 19.059 -4.268 4.899 1.433 H70 J6D 69 J6D H68 H25 H 0 1 N N N 27.538 8.189 19.076 -2.568 4.628 1.884 H68 J6D 70 J6D H72 H26 H 0 1 N N N 24.175 6.003 9.313 0.961 -4.237 -2.183 H72 J6D 71 J6D H71 H27 H 0 1 N N N 25.829 6.079 10.011 0.270 -2.665 -2.651 H71 J6D 72 J6D H74 H28 H 0 1 N N N 24.676 4.055 10.653 2.724 -2.501 -2.333 H74 J6D 73 J6D H73 H29 H 0 1 N N N 25.003 5.102 12.076 1.857 -1.516 -1.131 H73 J6D 74 J6D H75 H30 H 0 1 N N N 23.349 5.025 11.378 2.547 -3.089 -0.663 H75 J6D 75 # 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 J6D C42 S39 SING N N 1 J6D C36 C35 DOUB Y N 2 J6D C36 N37 SING Y N 3 J6D C35 C34 SING Y N 4 J6D N37 C30 DOUB Y N 5 J6D C31 C29 SING N N 6 J6D C31 C32 SING N N 7 J6D C34 N33 DOUB Y N 8 J6D O41 S39 DOUB N N 9 J6D C30 N33 SING Y N 10 J6D C30 C29 SING N N 11 J6D S39 O40 DOUB N N 12 J6D S39 N38 SING N N 13 J6D C29 C32 SING N N 14 J6D C29 N27 SING N N 15 J6D C44 N38 SING N N 16 J6D C44 C45 SING N N 17 J6D N38 C8 SING N N 18 J6D N27 C26 SING N N 19 J6D C9 C8 DOUB Y N 20 J6D C9 C5 SING Y N 21 J6D C8 C7 SING Y N 22 J6D C26 O28 DOUB N N 23 J6D C26 C24 SING N N 24 J6D C25 C24 DOUB Y N 25 J6D C25 C20 SING Y N 26 J6D C5 O1 SING Y N 27 J6D C5 C4 DOUB Y N 28 J6D O1 C2 SING Y N 29 J6D C24 C23 SING Y N 30 J6D C7 C20 SING N N 31 J6D C7 C6 DOUB Y N 32 J6D C20 C21 DOUB Y N 33 J6D C14 C15 DOUB Y N 34 J6D C14 C13 SING Y N 35 J6D C15 C16 SING Y N 36 J6D C23 C22 DOUB Y N 37 J6D C4 C6 SING Y N 38 J6D C4 C3 SING Y N 39 J6D C2 C13 SING N N 40 J6D C2 C3 DOUB Y N 41 J6D C21 C22 SING Y N 42 J6D C13 C18 DOUB Y N 43 J6D C16 F19 SING N N 44 J6D C16 C17 DOUB Y N 45 J6D C3 C10 SING N N 46 J6D C18 C17 SING Y N 47 J6D C10 O11 DOUB N N 48 J6D C10 N12 SING N N 49 J6D N12 C43 SING N N 50 J6D C18 H52 SING N N 51 J6D C17 H51 SING N N 52 J6D C15 H50 SING N N 53 J6D C21 H53 SING N N 54 J6D C22 H54 SING N N 55 J6D C23 H55 SING N N 56 J6D C34 H62 SING N N 57 J6D C6 H46 SING N N 58 J6D C9 H47 SING N N 59 J6D N12 H48 SING N N 60 J6D C14 H49 SING N N 61 J6D C25 H56 SING N N 62 J6D N27 H57 SING N N 63 J6D C31 H59 SING N N 64 J6D C31 H58 SING N N 65 J6D C32 H61 SING N N 66 J6D C32 H60 SING N N 67 J6D C35 H63 SING N N 68 J6D C36 H64 SING N N 69 J6D C42 H65 SING N N 70 J6D C42 H67 SING N N 71 J6D C42 H66 SING N N 72 J6D C43 H69 SING N N 73 J6D C43 H70 SING N N 74 J6D C43 H68 SING N N 75 J6D C44 H72 SING N N 76 J6D C44 H71 SING N N 77 J6D C45 H74 SING N N 78 J6D C45 H73 SING N N 79 J6D C45 H75 SING N N 80 # 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 J6D SMILES ACDLabs 12.01 "c1(ccc(F)cc1)c2oc6c(c2C(=O)NC)cc(c3cccc(c3)C(=O)NC4(CC4)c5ncccn5)c(c6)N(S(=O)(=O)C)CC" J6D InChI InChI 1.03 "InChI=1S/C33H30FN5O5S/c1-4-39(45(3,42)43)26-19-27-25(28(31(41)35-2)29(44-27)20-9-11-23(34)12-10-20)18-24(26)21-7-5-8-22(17-21)30(40)38-33(13-14-33)32-36-15-6-16-37-32/h5-12,15-19H,4,13-14H2,1-3H3,(H,35,41)(H,38,40)" J6D InChIKey InChI 1.03 AWFOIGBVORNGMF-UHFFFAOYSA-N J6D SMILES_CANONICAL CACTVS 3.385 "CCN(c1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4cccc(c4)C(=O)NC5(CC5)c6ncccn6)[S](C)(=O)=O" J6D SMILES CACTVS 3.385 "CCN(c1cc2oc(c3ccc(F)cc3)c(C(=O)NC)c2cc1c4cccc(c4)C(=O)NC5(CC5)c6ncccn6)[S](C)(=O)=O" J6D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(c1cc2c(cc1c3cccc(c3)C(=O)NC4(CC4)c5ncccn5)c(c(o2)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C" J6D SMILES "OpenEye OEToolkits" 2.0.6 "CCN(c1cc2c(cc1c3cccc(c3)C(=O)NC4(CC4)c5ncccn5)c(c(o2)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C" # 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 J6D "SYSTEMATIC NAME" ACDLabs 12.01 "6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-N-methyl-5-(3-{[1-(pyrimidin-2-yl)cyclopropyl]carbamoyl}phenyl)-1-benzofuran-3-carboxamide" J6D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-[ethyl(methylsulfonyl)amino]-2-(4-fluorophenyl)-~{N}-methyl-5-[3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-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 J6D "Create component" 2018-08-14 RCSB J6D "Initial release" 2018-11-21 RCSB #