data_G67 # _chem_comp.id G67 _chem_comp.name "(3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H41 N9 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-09 _chem_comp.pdbx_modified_date 2018-08-03 _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 691.845 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G67 _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 6DCG _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 G67 O2 O1 O 0 1 N N N 48.166 20.089 7.226 2.636 -2.716 0.308 O2 G67 1 G67 C21 C1 C 0 1 N N N 48.174 20.625 8.326 2.863 -1.594 0.708 C21 G67 2 G67 N5 N1 N 0 1 N N N 48.286 21.957 8.464 4.018 -1.328 1.350 N5 G67 3 G67 C26 C2 C 0 1 N N N 48.167 22.880 7.337 4.321 0.020 1.852 C26 G67 4 G67 C25 C3 C 0 1 N N N 46.877 23.615 7.482 5.751 0.356 1.532 C25 G67 5 G67 C24 C4 C 0 1 N N N 46.205 23.727 8.705 6.619 -0.524 1.094 C24 G67 6 G67 C27 C5 C 0 1 Y N N 44.831 24.310 8.837 7.999 -0.062 0.836 C27 G67 7 G67 C32 C6 C 0 1 Y N N 44.114 24.182 10.028 8.795 0.384 1.893 C32 G67 8 G67 C31 C7 C 0 1 Y N N 42.819 24.656 10.130 10.080 0.814 1.653 C31 G67 9 G67 C30 C8 C 0 1 Y N N 42.192 25.262 9.045 10.588 0.804 0.353 C30 G67 10 G67 C33 C9 C 0 1 Y N N 40.749 25.600 9.104 11.973 1.268 0.095 C33 G67 11 G67 N8 N2 N 0 1 Y N N 40.066 25.620 10.241 12.562 1.306 -1.081 N8 G67 12 G67 N7 N3 N 0 1 Y N N 38.834 26.010 9.830 13.856 1.807 -0.867 N7 G67 13 G67 C35 C10 C 0 1 N N N 37.781 26.212 10.815 14.888 2.030 -1.883 C35 G67 14 G67 C34 C11 C 0 1 Y N N 38.836 26.192 8.500 13.963 2.043 0.453 C34 G67 15 G67 N6 N4 N 0 1 Y N N 40.035 25.950 8.002 12.830 1.722 1.020 N6 G67 16 G67 C29 C12 C 0 1 Y N N 42.913 25.414 7.861 9.793 0.359 -0.703 C29 G67 17 G67 C28 C13 C 0 1 Y N N 44.217 24.956 7.762 8.509 -0.077 -0.463 C28 G67 18 G67 C23 C14 C 0 1 N N N 46.843 23.147 9.975 6.305 -1.968 0.837 C23 G67 19 G67 C22 C15 C 0 1 N N N 48.271 22.687 9.732 5.025 -2.378 1.581 C22 G67 20 G67 C20 C16 C 0 1 N N N 48.029 19.778 9.585 1.856 -0.495 0.483 C20 G67 21 G67 N4 N5 N 0 1 N N N 47.700 18.357 9.250 0.696 -1.035 -0.238 N4 G67 22 G67 C18 C17 C 0 1 N N N 46.288 18.152 8.837 1.018 -1.267 -1.669 C18 G67 23 G67 C17 C18 C 0 1 N N N 46.143 16.645 8.834 -0.353 -1.297 -2.377 C17 G67 24 G67 C19 C19 C 0 1 N N N 47.793 17.477 10.477 -0.417 -0.051 -0.269 C19 G67 25 G67 C16 C20 C 0 1 N N S 47.120 16.210 9.939 -1.297 -0.497 -1.456 C16 G67 26 G67 S S1 S 0 1 N N N 46.101 15.465 11.287 -1.955 0.950 -2.332 S G67 27 G67 C36 C21 C 0 1 N N N 47.198 14.851 12.566 -2.794 0.214 -3.762 C36 G67 28 G67 C15 C22 C 0 1 N N N 48.145 15.235 9.377 -2.423 -1.374 -0.972 C15 G67 29 G67 O1 O2 O 0 1 N N N 49.305 15.573 9.184 -2.368 -2.575 -1.131 O1 G67 30 G67 N3 N6 N 0 1 N N N 47.675 13.981 9.209 -3.492 -0.823 -0.363 N3 G67 31 G67 C11 C23 C 0 1 Y N N 48.358 12.895 8.606 -4.619 -1.607 -0.082 C11 G67 32 G67 C10 C24 C 0 1 Y N N 47.764 11.635 8.698 -5.859 -1.009 0.040 C10 G67 33 G67 C12 C25 C 0 1 Y N N 49.587 13.052 7.956 -4.485 -2.987 0.067 C12 G67 34 G67 C13 C26 C 0 1 Y N N 50.246 11.962 7.423 -5.573 -3.768 0.336 C13 G67 35 G67 C14 C27 C 0 1 Y N N 49.681 10.709 7.574 -6.833 -3.190 0.463 C14 G67 36 G67 C9 C28 C 0 1 Y N N 48.448 10.519 8.230 -6.977 -1.798 0.319 C9 G67 37 G67 N1 N7 N 0 1 Y N N 50.100 9.483 7.184 -8.083 -3.695 0.723 N1 G67 38 G67 N2 N8 N 0 1 Y N N 49.235 8.515 7.563 -9.010 -2.648 0.740 N2 G67 39 G67 C8 C29 C 0 1 Y N N 48.211 9.059 8.213 -8.403 -1.509 0.508 C8 G67 40 G67 C6 C30 C 0 1 Y N N 47.089 8.248 8.767 -9.042 -0.173 0.446 C6 G67 41 G67 C5 C31 C 0 1 Y N N 46.787 7.007 8.223 -10.335 -0.027 -0.071 C5 G67 42 G67 C4 C32 C 0 1 Y N N 45.814 6.211 8.794 -10.888 1.238 -0.108 C4 G67 43 G67 C7 C33 C 0 1 Y N N 46.373 8.647 9.890 -8.367 0.955 0.906 C7 G67 44 G67 N N9 N 0 1 Y N N 45.394 7.910 10.455 -8.932 2.144 0.853 N G67 45 G67 C3 C34 C 0 1 Y N N 45.133 6.727 9.904 -10.150 2.316 0.365 C3 G67 46 G67 O O3 O 0 1 N N N 44.154 6.001 10.518 -10.688 3.561 0.331 O G67 47 G67 C1 C35 C 0 1 N N N 43.402 4.953 9.811 -9.881 4.630 0.831 C1 G67 48 G67 C2 C36 C 0 1 N N N 42.864 4.080 10.906 -9.043 5.213 -0.308 C2 G67 49 G67 C C37 C 0 1 N N N 42.312 5.538 8.948 -10.783 5.721 1.411 C G67 50 G67 H29 H1 H 0 1 N N N 48.173 22.318 6.391 3.661 0.744 1.373 H29 G67 51 G67 H30 H2 H 0 1 N N N 49.006 23.592 7.346 4.172 0.049 2.931 H30 G67 52 G67 H28 H3 H 0 1 N N N 46.444 24.079 6.608 6.081 1.375 1.671 H28 G67 53 G67 H34 H4 H 0 1 N N N 44.577 23.707 10.880 8.402 0.393 2.899 H34 G67 54 G67 H33 H5 H 0 1 N N N 42.287 24.555 11.064 10.696 1.160 2.470 H33 G67 55 G67 H36 H6 H 0 1 N N N 38.174 26.002 11.821 14.796 3.042 -2.278 H36 G67 56 G67 H37 H7 H 0 1 N N N 37.431 27.254 10.769 15.873 1.903 -1.435 H37 G67 57 G67 H38 H8 H 0 1 N N N 36.943 25.533 10.600 14.762 1.312 -2.693 H38 G67 58 G67 H35 H9 H 0 1 N N N 37.977 26.494 7.919 14.834 2.434 0.957 H35 G67 59 G67 H32 H10 H 0 1 N N N 42.450 25.894 7.012 10.187 0.352 -1.709 H32 G67 60 G67 H31 H11 H 0 1 N N N 44.765 25.100 6.843 7.894 -0.422 -1.281 H31 G67 61 G67 H27 H12 H 0 1 N N N 46.847 23.921 10.757 6.168 -2.122 -0.234 H27 G67 62 G67 H26 H13 H 0 1 N N N 46.245 22.288 10.313 7.133 -2.585 1.186 H26 G67 63 G67 H25 H14 H 0 1 N N N 48.598 22.027 10.549 5.228 -2.465 2.648 H25 G67 64 G67 H24 H15 H 0 1 N N N 48.941 23.557 9.673 4.661 -3.329 1.195 H24 G67 65 G67 H23 H16 H 0 1 N N N 48.975 19.804 10.145 1.533 -0.095 1.444 H23 G67 66 G67 H22 H17 H 0 1 N N N 47.223 20.195 10.207 2.312 0.300 -0.107 H22 G67 67 G67 H19 H19 H 0 1 N N N 46.106 18.568 7.835 1.629 -0.453 -2.058 H19 G67 68 G67 H18 H20 H 0 1 N N N 45.596 18.613 9.557 1.533 -2.220 -1.793 H18 G67 69 G67 H17 H21 H 0 1 N N N 45.112 16.345 9.075 -0.285 -0.821 -3.355 H17 G67 70 G67 H16 H22 H 0 1 N N N 46.430 16.221 7.861 -0.704 -2.324 -2.479 H16 G67 71 G67 H21 H23 H 0 1 N N N 48.837 17.293 10.770 -0.984 -0.089 0.660 H21 G67 72 G67 H20 H24 H 0 1 N N N 47.242 17.903 11.329 -0.030 0.954 -0.437 H20 G67 73 G67 H41 H25 H 0 1 N N N 46.603 14.404 13.376 -2.092 -0.412 -4.313 H41 G67 74 G67 H39 H26 H 0 1 N N N 47.868 14.090 12.140 -3.631 -0.394 -3.419 H39 G67 75 G67 H40 H27 H 0 1 N N N 47.796 15.683 12.966 -3.163 1.007 -4.413 H40 G67 76 G67 H15 H28 H 0 1 N N N 46.750 13.799 9.544 -3.481 0.116 -0.119 H15 G67 77 G67 H12 H29 H 0 1 N N N 46.780 11.528 9.130 -5.962 0.059 -0.080 H12 G67 78 G67 H13 H30 H 0 1 N N N 50.025 14.036 7.870 -3.511 -3.443 -0.031 H13 G67 79 G67 H14 H31 H 0 1 N N N 51.183 12.085 6.899 -5.455 -4.836 0.445 H14 G67 80 G67 H H32 H 0 1 N N N 50.946 9.313 6.678 -8.291 -4.631 0.869 H G67 81 G67 H10 H33 H 0 1 N N N 47.317 6.662 7.347 -10.885 -0.883 -0.432 H10 G67 82 G67 H9 H34 H 0 1 N N N 45.587 5.231 8.401 -11.883 1.388 -0.500 H9 G67 83 G67 H11 H35 H 0 1 N N N 46.614 9.601 10.335 -7.371 0.854 1.310 H11 G67 84 G67 H5 H36 H 0 1 N N N 44.087 4.366 9.181 -9.220 4.252 1.612 H5 G67 85 G67 H8 H37 H 0 1 N N N 43.699 3.682 11.502 -8.401 4.436 -0.721 H8 G67 86 G67 H7 H38 H 0 1 N N N 42.201 4.672 11.554 -9.704 5.591 -1.089 H7 G67 87 G67 H6 H39 H 0 1 N N N 42.298 3.246 10.465 -8.428 6.028 0.073 H6 G67 88 G67 H3 H40 H 0 1 N N N 41.773 4.727 8.437 -11.380 5.306 2.223 H3 G67 89 G67 H2 H41 H 0 1 N N N 41.610 6.104 9.578 -10.168 6.536 1.793 H2 G67 90 G67 H4 H42 H 0 1 N N N 42.758 6.210 8.200 -11.444 6.099 0.631 H4 G67 91 # 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 G67 N1 N2 SING Y N 1 G67 N1 C14 SING Y N 2 G67 O2 C21 DOUB N N 3 G67 C26 C25 SING N N 4 G67 C26 N5 SING N N 5 G67 C13 C14 DOUB Y N 6 G67 C13 C12 SING Y N 7 G67 C25 C24 DOUB N N 8 G67 N2 C8 DOUB Y N 9 G67 C14 C9 SING Y N 10 G67 C28 C29 DOUB Y N 11 G67 C28 C27 SING Y N 12 G67 C29 C30 SING Y N 13 G67 C12 C11 DOUB Y N 14 G67 N6 C34 DOUB Y N 15 G67 N6 C33 SING Y N 16 G67 C8 C9 SING Y N 17 G67 C8 C6 SING N N 18 G67 C5 C6 DOUB Y N 19 G67 C5 C4 SING Y N 20 G67 C9 C10 DOUB Y N 21 G67 C21 N5 SING N N 22 G67 C21 C20 SING N N 23 G67 N5 C22 SING N N 24 G67 C34 N7 SING Y N 25 G67 C11 C10 SING Y N 26 G67 C11 N3 SING N N 27 G67 C24 C27 SING N N 28 G67 C24 C23 SING N N 29 G67 C6 C7 SING Y N 30 G67 C4 C3 DOUB Y N 31 G67 C17 C18 SING N N 32 G67 C17 C16 SING N N 33 G67 C27 C32 DOUB Y N 34 G67 C18 N4 SING N N 35 G67 C C1 SING N N 36 G67 C30 C33 SING N N 37 G67 C30 C31 DOUB Y N 38 G67 C33 N8 DOUB Y N 39 G67 O1 C15 DOUB N N 40 G67 N3 C15 SING N N 41 G67 N4 C20 SING N N 42 G67 N4 C19 SING N N 43 G67 C15 C16 SING N N 44 G67 C22 C23 SING N N 45 G67 C1 O SING N N 46 G67 C1 C2 SING N N 47 G67 N7 N8 SING Y N 48 G67 N7 C35 SING N N 49 G67 C7 N DOUB Y N 50 G67 C3 N SING Y N 51 G67 C3 O SING N N 52 G67 C16 C19 SING N N 53 G67 C16 S SING N N 54 G67 C32 C31 SING Y N 55 G67 S C36 SING N N 56 G67 C26 H29 SING N N 57 G67 C26 H30 SING N N 58 G67 C25 H28 SING N N 59 G67 C32 H34 SING N N 60 G67 C31 H33 SING N N 61 G67 C35 H36 SING N N 62 G67 C35 H37 SING N N 63 G67 C35 H38 SING N N 64 G67 C34 H35 SING N N 65 G67 C29 H32 SING N N 66 G67 C28 H31 SING N N 67 G67 C23 H27 SING N N 68 G67 C23 H26 SING N N 69 G67 C22 H25 SING N N 70 G67 C22 H24 SING N N 71 G67 C20 H23 SING N N 72 G67 C20 H22 SING N N 73 G67 C18 H19 SING N N 74 G67 C18 H18 SING N N 75 G67 C17 H17 SING N N 76 G67 C17 H16 SING N N 77 G67 C19 H21 SING N N 78 G67 C19 H20 SING N N 79 G67 C36 H41 SING N N 80 G67 C36 H39 SING N N 81 G67 C36 H40 SING N N 82 G67 N3 H15 SING N N 83 G67 C10 H12 SING N N 84 G67 C12 H13 SING N N 85 G67 C13 H14 SING N N 86 G67 N1 H SING N N 87 G67 C5 H10 SING N N 88 G67 C4 H9 SING N N 89 G67 C7 H11 SING N N 90 G67 C1 H5 SING N N 91 G67 C2 H8 SING N N 92 G67 C2 H7 SING N N 93 G67 C2 H6 SING N N 94 G67 C H3 SING N N 95 G67 C H2 SING N N 96 G67 C H4 SING N N 97 # 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 G67 SMILES ACDLabs 12.01 "O=C(N1CCC(=CC1)c3ccc(c2nn(C)cn2)cc3)CN4CC(CC4)(SC)C(=O)Nc5cc6c(cc5)nnc6c7cnc(cc7)OC(C)C" G67 InChI InChI 1.03 "InChI=1S/C37H41N9O3S/c1-24(2)49-32-12-9-28(20-38-32)34-30-19-29(10-11-31(30)41-42-34)40-36(48)37(50-4)15-18-45(22-37)21-33(47)46-16-13-26(14-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35/h5-13,19-20,23-24H,14-18,21-22H2,1-4H3,(H,40,48)(H,41,42)/t37-/m0/s1" G67 InChIKey InChI 1.03 KPQQGHGDBBJGFA-QNGWXLTQSA-N G67 SMILES_CANONICAL CACTVS 3.385 "CS[C@]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncn(C)n4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(OC(C)C)nc7)c6c5" G67 SMILES CACTVS 3.385 "CS[C]1(CCN(CC(=O)N2CCC(=CC2)c3ccc(cc3)c4ncn(C)n4)C1)C(=O)Nc5ccc6[nH]nc(c7ccc(OC(C)C)nc7)c6c5" G67 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)Oc1ccc(cn1)c2c3cc(ccc3[nH]n2)NC(=O)[C@@]4(CCN(C4)CC(=O)N5CCC(=CC5)c6ccc(cc6)c7ncn(n7)C)SC" G67 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)Oc1ccc(cn1)c2c3cc(ccc3[nH]n2)NC(=O)C4(CCN(C4)CC(=O)N5CCC(=CC5)c6ccc(cc6)c7ncn(n7)C)SC" # 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 G67 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide" G67 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{S})-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2~{H}-pyridin-1-yl]-2-oxidanylidene-ethyl]-~{N}-[3-(6-propan-2-yloxypyridin-3-yl)-1~{H}-indazol-5-yl]pyrrolidine-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 G67 "Create component" 2018-05-09 RCSB G67 "Initial release" 2018-08-08 RCSB #