data_F3Z # _chem_comp.id F3Z _chem_comp.name "(3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-~{N}-(3-pyridin-4-yl-1~{H}-indazol-5-yl)pyrrolidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H33 N9 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-24 _chem_comp.pdbx_modified_date 2018-05-25 _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 587.674 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F3Z _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 6GDM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 F3Z O1 O1 O 0 1 N N N 5.983 6.109 45.694 4.374 0.192 -0.199 O1 F3Z 1 F3Z C20 C1 C 0 1 N N N 6.189 7.301 45.498 4.002 1.142 -0.856 C20 F3Z 2 F3Z N5 N1 N 0 1 N N N 7.426 7.828 45.327 4.885 2.090 -1.229 N5 F3Z 3 F3Z C21 C2 C 0 1 Y N N 8.655 7.137 45.216 6.210 2.029 -0.779 C21 F3Z 4 F3Z C26 C3 C 0 1 Y N N 9.684 7.658 44.435 6.827 0.804 -0.619 C26 F3Z 5 F3Z C25 C4 C 0 1 Y N N 10.907 6.978 44.320 8.148 0.752 -0.170 C25 F3Z 6 F3Z C27 C5 C 0 1 Y N N 12.110 7.209 43.643 9.087 -0.341 0.106 C27 F3Z 7 F3Z C28 C6 C 0 1 Y N N 12.550 8.305 42.760 8.814 -1.789 -0.048 C28 F3Z 8 F3Z C32 C7 C 0 1 Y N N 13.897 8.613 42.610 9.816 -2.668 -0.470 C32 F3Z 9 F3Z C31 C8 C 0 1 Y N N 14.269 9.645 41.774 9.519 -4.009 -0.600 C31 F3Z 10 F3Z N6 N2 N 0 1 Y N N 13.391 10.378 41.088 8.309 -4.463 -0.333 N6 F3Z 11 F3Z C30 C9 C 0 1 Y N N 12.097 10.087 41.227 7.335 -3.668 0.067 C30 F3Z 12 F3Z C29 C10 C 0 1 Y N N 11.640 9.073 42.042 7.548 -2.315 0.229 C29 F3Z 13 F3Z N7 N3 N 0 1 Y N N 12.960 6.203 43.898 10.211 0.197 0.513 N7 F3Z 14 F3Z N8 N4 N 0 1 Y N N 12.306 5.354 44.720 10.096 1.590 0.531 N8 F3Z 15 F3Z C24 C11 C 0 1 Y N N 11.060 5.803 44.989 8.836 1.946 0.115 C24 F3Z 16 F3Z C23 C12 C 0 1 Y N N 10.042 5.264 45.777 8.192 3.169 -0.055 C23 F3Z 17 F3Z C22 C13 C 0 1 Y N N 8.846 5.933 45.887 6.902 3.207 -0.499 C22 F3Z 18 F3Z C19 C14 C 0 1 N N R 5.035 8.293 45.433 2.555 1.259 -1.259 C19 F3Z 19 F3Z C C15 C 0 1 N N N 5.014 9.245 46.636 1.913 2.501 -0.600 C F3Z 20 F3Z C18 C16 C 0 1 N N N 3.655 7.629 45.456 1.752 0.059 -0.723 C18 F3Z 21 F3Z N N5 N 0 1 N N N 3.311 7.618 46.877 0.737 0.598 0.209 N F3Z 22 F3Z C1 C17 C 0 1 N N N 3.676 8.975 47.312 0.497 2.000 -0.220 C1 F3Z 23 F3Z C2 C18 C 0 1 N N N 1.914 7.270 47.147 -0.501 -0.190 0.152 C2 F3Z 24 F3Z C3 C19 C 0 1 N N N 1.613 7.062 48.625 -1.414 0.227 1.275 C3 F3Z 25 F3Z O O2 O 0 1 N N N 2.535 7.016 49.432 -1.068 1.095 2.048 O F3Z 26 F3Z N1 N6 N 0 1 N N N 0.329 6.933 49.018 -2.617 -0.364 1.422 N1 F3Z 27 F3Z C7 C20 C 0 1 N N N -0.034 6.921 50.430 -3.523 0.028 2.511 C7 F3Z 28 F3Z C6 C21 C 0 1 N N N -0.350 8.341 50.863 -4.901 0.330 1.913 C6 F3Z 29 F3Z N2 N7 N 0 1 N N N -1.403 8.955 50.026 -5.349 -0.820 1.117 N2 F3Z 30 F3Z C5 C22 C 0 1 N N N -1.201 8.772 48.572 -4.453 -1.059 -0.023 C5 F3Z 31 F3Z C4 C23 C 0 1 N N N -0.824 7.341 48.222 -3.059 -1.414 0.492 C4 F3Z 32 F3Z C8 C24 C 0 1 Y N N -1.596 10.346 50.405 -6.665 -0.651 0.690 C8 F3Z 33 F3Z C13 C25 C 0 1 Y N N -1.894 11.318 49.451 -7.362 0.503 1.032 C13 F3Z 34 F3Z C12 C26 C 0 1 Y N N -2.076 12.641 49.821 -8.663 0.673 0.612 C12 F3Z 35 F3Z C11 C27 C 0 1 Y N N -1.966 13.032 51.154 -9.281 -0.313 -0.157 C11 F3Z 36 F3Z C10 C28 C 0 1 Y N N -1.668 12.061 52.106 -8.580 -1.470 -0.499 C10 F3Z 37 F3Z C9 C29 C 0 1 Y N N -1.487 10.741 51.741 -7.277 -1.633 -0.081 C9 F3Z 38 F3Z C14 C30 C 0 1 Y N N -2.160 14.449 51.551 -10.680 -0.133 -0.610 C14 F3Z 39 F3Z N4 N8 N 0 1 Y N N -1.856 14.773 52.816 -11.252 -1.082 -1.341 N4 F3Z 40 F3Z C17 C31 C 0 1 Y N N -2.034 16.054 53.163 -12.498 -0.952 -1.761 C17 F3Z 41 F3Z C16 C32 C 0 1 Y N N -2.501 16.977 52.267 -13.209 0.192 -1.429 C16 F3Z 42 F3Z C15 C33 C 0 1 Y N N -2.787 16.563 50.992 -12.581 1.164 -0.664 C15 F3Z 43 F3Z N3 N9 N 0 1 Y N N -2.620 15.291 50.616 -11.334 0.970 -0.271 N3 F3Z 44 F3Z H1 H1 H 0 1 N N N 7.476 8.825 45.273 4.602 2.813 -1.810 H1 F3Z 45 F3Z H2 H2 H 0 1 N N N 9.540 8.593 43.914 6.291 -0.108 -0.840 H2 F3Z 46 F3Z H3 H3 H 0 1 N N N 14.647 8.048 43.144 10.808 -2.303 -0.691 H3 F3Z 47 F3Z H4 H4 H 0 1 N N N 15.320 9.870 41.670 10.286 -4.695 -0.926 H4 F3Z 48 F3Z H5 H5 H 0 1 N N N 11.375 10.672 40.677 6.360 -4.083 0.275 H5 F3Z 49 F3Z H6 H6 H 0 1 N N N 10.581 8.876 42.122 6.746 -1.670 0.558 H6 F3Z 50 F3Z H57 H7 H 0 1 N N N 12.693 4.506 45.082 10.795 2.208 0.796 H57 F3Z 51 F3Z H8 H8 H 0 1 N N N 10.193 4.329 46.296 8.715 4.089 0.163 H8 F3Z 52 F3Z H9 H9 H 0 1 N N N 8.053 5.523 46.495 6.411 4.160 -0.632 H9 F3Z 53 F3Z H10 H10 H 0 1 N N N 5.127 8.888 44.512 2.469 1.317 -2.344 H10 F3Z 54 F3Z H12 H11 H 0 1 N N N 5.847 9.025 47.320 2.469 2.797 0.289 H12 F3Z 55 F3Z H11 H12 H 0 1 N N N 5.078 10.292 46.305 1.852 3.326 -1.310 H11 F3Z 56 F3Z H14 H13 H 0 1 N N N 2.926 8.216 44.878 1.261 -0.458 -1.547 H14 F3Z 57 F3Z H13 H14 H 0 1 N N N 3.703 6.606 45.054 2.415 -0.625 -0.194 H13 F3Z 58 F3Z H16 H16 H 0 1 N N N 3.778 9.018 48.406 0.088 2.588 0.601 H16 F3Z 59 F3Z H17 H17 H 0 1 N N N 2.921 9.705 46.985 -0.166 2.029 -1.084 H17 F3Z 60 F3Z H19 H18 H 0 1 N N N 1.274 8.083 46.773 -0.998 -0.017 -0.803 H19 F3Z 61 F3Z H18 H19 H 0 1 N N N 1.677 6.340 46.609 -0.263 -1.249 0.251 H18 F3Z 62 F3Z H21 H20 H 0 1 N N N -0.918 6.283 50.580 -3.607 -0.788 3.230 H21 F3Z 63 F3Z H20 H21 H 0 1 N N N 0.805 6.531 51.025 -3.136 0.918 3.008 H20 F3Z 64 F3Z H23 H22 H 0 1 N N N 0.564 8.948 50.785 -5.614 0.515 2.717 H23 F3Z 65 F3Z H22 H23 H 0 1 N N N -0.692 8.326 51.908 -4.835 1.212 1.276 H22 F3Z 66 F3Z H25 H24 H 0 1 N N N -0.395 9.443 48.239 -4.841 -1.882 -0.624 H25 F3Z 67 F3Z H24 H25 H 0 1 N N N -2.133 9.031 48.049 -4.394 -0.159 -0.635 H24 F3Z 68 F3Z H27 H26 H 0 1 N N N -1.673 6.675 48.438 -2.365 -1.480 -0.346 H27 F3Z 69 F3Z H26 H27 H 0 1 N N N -0.572 7.279 47.153 -3.095 -2.369 1.018 H26 F3Z 70 F3Z H28 H28 H 0 1 N N N -1.984 11.037 48.412 -6.884 1.266 1.628 H28 F3Z 71 F3Z H29 H29 H 0 1 N N N -2.306 13.379 49.066 -9.205 1.569 0.877 H29 F3Z 72 F3Z H30 H30 H 0 1 N N N -1.577 12.344 53.144 -9.056 -2.235 -1.094 H30 F3Z 73 F3Z H31 H31 H 0 1 N N N -1.258 10.005 52.498 -6.732 -2.526 -0.348 H31 F3Z 74 F3Z H32 H32 H 0 1 N N N -1.804 16.365 54.171 -12.958 -1.727 -2.356 H32 F3Z 75 F3Z H33 H33 H 0 1 N N N -2.641 18.008 52.558 -14.229 0.323 -1.759 H33 F3Z 76 F3Z H34 H34 H 0 1 N N N -3.156 17.281 50.275 -13.107 2.066 -0.388 H34 F3Z 77 # 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 F3Z N6 C30 DOUB Y N 1 F3Z N6 C31 SING Y N 2 F3Z C30 C29 SING Y N 3 F3Z C31 C32 DOUB Y N 4 F3Z C29 C28 DOUB Y N 5 F3Z C32 C28 SING Y N 6 F3Z C28 C27 SING N N 7 F3Z C27 N7 DOUB Y N 8 F3Z C27 C25 SING Y N 9 F3Z N7 N8 SING Y N 10 F3Z C25 C26 DOUB Y N 11 F3Z C25 C24 SING Y N 12 F3Z C26 C21 SING Y N 13 F3Z N8 C24 SING Y N 14 F3Z C24 C23 DOUB Y N 15 F3Z C21 N5 SING N N 16 F3Z C21 C22 DOUB Y N 17 F3Z N5 C20 SING N N 18 F3Z C19 C18 SING N N 19 F3Z C19 C20 SING N N 20 F3Z C19 C SING N N 21 F3Z C18 N SING N N 22 F3Z C20 O1 DOUB N N 23 F3Z C23 C22 SING Y N 24 F3Z C C1 SING N N 25 F3Z N C2 SING N N 26 F3Z N C1 SING N N 27 F3Z C2 C3 SING N N 28 F3Z C4 C5 SING N N 29 F3Z C4 N1 SING N N 30 F3Z C5 N2 SING N N 31 F3Z C3 N1 SING N N 32 F3Z C3 O DOUB N N 33 F3Z N1 C7 SING N N 34 F3Z C13 C12 DOUB Y N 35 F3Z C13 C8 SING Y N 36 F3Z C12 C11 SING Y N 37 F3Z N2 C8 SING N N 38 F3Z N2 C6 SING N N 39 F3Z C8 C9 DOUB Y N 40 F3Z C7 C6 SING N N 41 F3Z N3 C15 DOUB Y N 42 F3Z N3 C14 SING Y N 43 F3Z C15 C16 SING Y N 44 F3Z C11 C14 SING N N 45 F3Z C11 C10 DOUB Y N 46 F3Z C14 N4 DOUB Y N 47 F3Z C9 C10 SING Y N 48 F3Z C16 C17 DOUB Y N 49 F3Z N4 C17 SING Y N 50 F3Z N5 H1 SING N N 51 F3Z C26 H2 SING N N 52 F3Z C32 H3 SING N N 53 F3Z C31 H4 SING N N 54 F3Z C30 H5 SING N N 55 F3Z C29 H6 SING N N 56 F3Z N8 H57 SING N N 57 F3Z C23 H8 SING N N 58 F3Z C22 H9 SING N N 59 F3Z C19 H10 SING N N 60 F3Z C H12 SING N N 61 F3Z C H11 SING N N 62 F3Z C18 H14 SING N N 63 F3Z C18 H13 SING N N 64 F3Z C1 H16 SING N N 65 F3Z C1 H17 SING N N 66 F3Z C2 H19 SING N N 67 F3Z C2 H18 SING N N 68 F3Z C7 H21 SING N N 69 F3Z C7 H20 SING N N 70 F3Z C6 H23 SING N N 71 F3Z C6 H22 SING N N 72 F3Z C5 H25 SING N N 73 F3Z C5 H24 SING N N 74 F3Z C4 H27 SING N N 75 F3Z C4 H26 SING N N 76 F3Z C13 H28 SING N N 77 F3Z C12 H29 SING N N 78 F3Z C10 H30 SING N N 79 F3Z C9 H31 SING N N 80 F3Z C17 H32 SING N N 81 F3Z C16 H33 SING N N 82 F3Z C15 H34 SING N N 83 # 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 F3Z InChI InChI 1.03 "InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1" F3Z InChIKey InChI 1.03 HDAJDNHIBCDLQF-RUZDIDTESA-N F3Z SMILES_CANONICAL CACTVS 3.385 "O=C(CN1CC[C@H](C1)C(=O)Nc2ccc3[nH]nc(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7" F3Z SMILES CACTVS 3.385 "O=C(CN1CC[CH](C1)C(=O)Nc2ccc3[nH]nc(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7" F3Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CC[C@H](C4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccncc7" F3Z SMILES "OpenEye OEToolkits" 2.0.6 "c1cnc(nc1)c2ccc(cc2)N3CCN(CC3)C(=O)CN4CCC(C4)C(=O)Nc5ccc6c(c5)c(n[nH]6)c7ccncc7" # 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 F3Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-~{N}-(3-pyridin-4-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 F3Z "Create component" 2018-05-24 EBI F3Z "Initial release" 2018-05-30 RCSB #