data_DJW # _chem_comp.id DJW _chem_comp.name "1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H27 F3 N6 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-19 _chem_comp.pdbx_modified_date 2018-11-23 _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 556.536 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJW _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 6FIQ _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 DJW C4 C1 C 0 1 Y N N -25.935 -0.440 -1.455 -2.474 3.964 -1.052 C4 DJW 1 DJW C5 C2 C 0 1 Y N N -25.802 0.944 -1.405 -2.730 2.866 -0.253 C5 DJW 2 DJW C6 C3 C 0 1 Y N N -24.530 1.452 -1.189 -1.648 2.156 0.273 C6 DJW 3 DJW C8 C4 C 0 1 N N N -24.808 4.018 -1.354 -2.795 0.333 1.595 C8 DJW 4 DJW C17 C5 C 0 1 N N N -27.924 6.584 -2.881 -5.777 -2.823 2.197 C17 DJW 5 DJW C20 C6 C 0 1 N N N -22.647 2.784 -0.979 -0.344 0.655 1.377 C20 DJW 6 DJW C22 C7 C 0 1 N N N -22.193 1.328 -0.726 0.570 1.628 0.672 C22 DJW 7 DJW C26 C8 C 0 1 N N N -19.730 1.504 -1.218 2.324 1.373 2.430 C26 DJW 8 DJW C28 C9 C 0 1 N N N -18.547 0.344 0.748 4.417 0.499 1.510 C28 DJW 9 DJW C1 C10 C 0 1 N N N -23.875 -3.409 -1.247 0.475 5.730 -2.316 C1 DJW 10 DJW O2 O1 O 0 1 N N N -25.010 -2.557 -1.367 -0.899 5.407 -2.092 O2 DJW 11 DJW C3 C11 C 0 1 Y N N -24.797 -1.228 -1.294 -1.158 4.329 -1.308 C3 DJW 12 DJW N7 N1 N 0 1 N N N -24.059 2.792 -1.104 -1.605 1.028 1.096 N7 DJW 13 DJW C9 C12 C 0 1 N N N -24.981 4.285 -2.850 -3.195 -0.742 0.618 C9 DJW 14 DJW N10 N2 N 0 1 N N N -25.963 5.224 -3.144 -4.269 -1.515 0.870 N10 DJW 15 DJW C11 C13 C 0 1 N N S -26.343 5.606 -4.500 -4.769 -2.596 0.008 C11 DJW 16 DJW C12 C14 C 0 1 N N N -25.408 6.723 -5.127 -5.181 -2.028 -1.352 C12 DJW 17 DJW F13 F1 F 0 1 N N N -24.092 6.380 -5.168 -4.071 -1.440 -1.968 F13 DJW 18 DJW F14 F2 F 0 1 N N N -25.753 6.983 -6.414 -5.670 -3.060 -2.159 F14 DJW 19 DJW F15 F3 F 0 1 N N N -25.474 7.911 -4.501 -6.179 -1.065 -1.171 F15 DJW 20 DJW C16 C15 C 0 1 N N N -27.797 6.111 -4.333 -5.995 -3.215 0.712 C16 DJW 21 DJW C18 C16 C 0 1 N N N -26.749 5.939 -2.120 -5.138 -1.419 2.057 C18 DJW 22 DJW O19 O2 O 0 1 N N N -24.323 3.764 -3.736 -2.550 -0.912 -0.395 O19 DJW 23 DJW O21 O3 O 0 1 N N N -22.013 3.808 -1.062 -0.005 -0.285 2.066 O21 DJW 24 DJW C23 C17 C 0 1 Y N N -23.449 0.562 -1.020 -0.363 2.584 -0.030 C23 DJW 25 DJW N24 N3 N 0 1 Y N N -23.537 -0.782 -1.068 -0.156 3.636 -0.794 N24 DJW 26 DJW C25 C18 C 0 1 N N N -21.075 0.902 -1.666 1.434 2.374 1.685 C25 DJW 27 DJW N27 N4 N 0 1 N N N -19.533 1.181 0.220 3.073 0.582 1.444 N27 DJW 28 DJW O29 O4 O 0 1 N N N -18.427 0.271 1.984 5.028 1.166 2.322 O29 DJW 29 DJW C30 C19 C 0 1 Y N N -17.611 -0.402 -0.130 5.147 -0.401 0.594 C30 DJW 30 DJW C31 C20 C 0 1 Y N N -16.232 -0.271 0.157 6.342 0.028 -0.004 C31 DJW 31 DJW C32 C21 C 0 1 Y N N -15.287 -0.937 -0.588 7.027 -0.789 -0.850 C32 DJW 32 DJW C33 C22 C 0 1 Y N N -15.751 -1.736 -1.640 6.546 -2.067 -1.135 C33 DJW 33 DJW N34 N5 N 0 1 Y N N -15.086 -2.499 -2.593 6.996 -3.091 -1.923 N34 DJW 34 DJW N35 N6 N 0 1 Y N N -15.980 -3.096 -3.447 6.105 -4.165 -1.836 N35 DJW 35 DJW C36 C23 C 0 1 Y N N -17.224 -2.745 -3.073 5.122 -3.867 -1.035 C36 DJW 36 DJW C37 C24 C 0 1 Y N N -17.146 -1.879 -1.930 5.347 -2.511 -0.541 C37 DJW 37 DJW C38 C25 C 0 1 Y N N -18.079 -1.207 -1.158 4.651 -1.672 0.331 C38 DJW 38 DJW C39 C26 C 0 1 N N N -20.518 1.783 1.098 2.332 -0.118 0.386 C39 DJW 39 DJW C40 C27 C 0 1 N N N -21.842 1.114 0.741 1.442 0.895 -0.343 C40 DJW 40 DJW H1 H1 H 0 1 N N N -26.901 -0.895 -1.615 -3.289 4.531 -1.478 H1 DJW 41 DJW H2 H2 H 0 1 N N N -26.654 1.596 -1.529 -3.744 2.564 -0.040 H2 DJW 42 DJW H3 H3 H 0 1 N N N -24.268 4.863 -0.902 -2.573 -0.118 2.562 H3 DJW 43 DJW H4 H4 H 0 1 N N N -25.802 3.928 -0.891 -3.612 1.046 1.706 H4 DJW 44 DJW H5 H5 H 0 1 N N N -27.857 7.681 -2.829 -6.726 -2.769 2.730 H5 DJW 45 DJW H6 H6 H 0 1 N N N -28.883 6.255 -2.454 -5.094 -3.516 2.689 H6 DJW 46 DJW H7 H7 H 0 1 N N N -18.912 1.071 -1.812 3.021 1.911 3.073 H7 DJW 47 DJW H8 H8 H 0 1 N N N -19.746 2.595 -1.356 1.705 0.711 3.036 H8 DJW 48 DJW H9 H9 H 0 1 N N N -24.194 -4.459 -1.324 0.541 6.610 -2.957 H9 DJW 49 DJW H10 H10 H 0 1 N N N -23.160 -3.183 -2.052 0.960 5.938 -1.363 H10 DJW 50 DJW H11 H11 H 0 1 N N N -23.394 -3.243 -0.272 0.971 4.890 -2.801 H11 DJW 51 DJW H12 H12 H 0 1 N N N -26.338 4.728 -5.162 -3.995 -3.353 -0.124 H12 DJW 52 DJW H13 H13 H 0 1 N N N -27.992 6.945 -5.024 -5.999 -4.299 0.596 H13 DJW 53 DJW H14 H14 H 0 1 N N N -28.508 5.296 -4.532 -6.918 -2.781 0.329 H14 DJW 54 DJW H15 H15 H 0 1 N N N -27.122 5.236 -1.361 -5.910 -0.664 1.902 H15 DJW 55 DJW H16 H16 H 0 1 N N N -26.135 6.712 -1.634 -4.547 -1.181 2.942 H16 DJW 56 DJW H17 H17 H 0 1 N N N -21.306 1.251 -2.683 2.060 3.099 1.164 H17 DJW 57 DJW H18 H18 H 0 1 N N N -20.999 -0.195 -1.663 0.793 2.892 2.398 H18 DJW 58 DJW H19 H19 H 0 1 N N N -15.916 0.362 0.974 6.722 1.016 0.210 H19 DJW 59 DJW H20 H20 H 0 1 N N N -14.233 -0.848 -0.371 7.946 -0.446 -1.304 H20 DJW 60 DJW H21 H21 H 0 1 N N N -14.093 -2.599 -2.649 7.805 -3.074 -2.458 H21 DJW 61 DJW H22 H22 H 0 1 N N N -18.136 -3.064 -3.556 4.291 -4.508 -0.782 H22 DJW 62 DJW H23 H23 H 0 1 N N N -19.137 -1.307 -1.350 3.735 -2.006 0.794 H23 DJW 63 DJW H24 H24 H 0 1 N N N -20.262 1.593 2.151 3.033 -0.563 -0.319 H24 DJW 64 DJW H25 H25 H 0 1 N N N -20.576 2.868 0.925 1.713 -0.899 0.829 H25 DJW 65 DJW H26 H26 H 0 1 N N N -22.640 1.542 1.366 0.807 0.372 -1.058 H26 DJW 66 DJW H27 H27 H 0 1 N N N -21.762 0.034 0.936 2.069 1.615 -0.871 H27 DJW 67 # 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 DJW F14 C12 SING N N 1 DJW F13 C12 SING N N 2 DJW C12 F15 SING N N 3 DJW C12 C11 SING N N 4 DJW C11 C16 SING N N 5 DJW C11 N10 SING N N 6 DJW C16 C17 SING N N 7 DJW O19 C9 DOUB N N 8 DJW N35 C36 DOUB Y N 9 DJW N35 N34 SING Y N 10 DJW N10 C9 SING N N 11 DJW N10 C18 SING N N 12 DJW C36 C37 SING Y N 13 DJW C17 C18 SING N N 14 DJW C9 C8 SING N N 15 DJW N34 C33 SING Y N 16 DJW C37 C33 DOUB Y N 17 DJW C37 C38 SING Y N 18 DJW C25 C26 SING N N 19 DJW C25 C22 SING N N 20 DJW C33 C32 SING Y N 21 DJW C4 C5 DOUB Y N 22 DJW C4 C3 SING Y N 23 DJW C5 C6 SING Y N 24 DJW O2 C3 SING N N 25 DJW O2 C1 SING N N 26 DJW C8 N7 SING N N 27 DJW C3 N24 DOUB Y N 28 DJW C26 N27 SING N N 29 DJW C6 N7 SING N N 30 DJW C6 C23 DOUB Y N 31 DJW C38 C30 DOUB Y N 32 DJW N7 C20 SING N N 33 DJW N24 C23 SING Y N 34 DJW O21 C20 DOUB N N 35 DJW C23 C22 SING N N 36 DJW C20 C22 SING N N 37 DJW C22 C40 SING N N 38 DJW C32 C31 DOUB Y N 39 DJW C30 C31 SING Y N 40 DJW C30 C28 SING N N 41 DJW N27 C28 SING N N 42 DJW N27 C39 SING N N 43 DJW C40 C39 SING N N 44 DJW C28 O29 DOUB N N 45 DJW C4 H1 SING N N 46 DJW C5 H2 SING N N 47 DJW C8 H3 SING N N 48 DJW C8 H4 SING N N 49 DJW C17 H5 SING N N 50 DJW C17 H6 SING N N 51 DJW C26 H7 SING N N 52 DJW C26 H8 SING N N 53 DJW C1 H9 SING N N 54 DJW C1 H10 SING N N 55 DJW C1 H11 SING N N 56 DJW C11 H12 SING N N 57 DJW C16 H13 SING N N 58 DJW C16 H14 SING N N 59 DJW C18 H15 SING N N 60 DJW C18 H16 SING N N 61 DJW C25 H17 SING N N 62 DJW C25 H18 SING N N 63 DJW C31 H19 SING N N 64 DJW C32 H20 SING N N 65 DJW N34 H21 SING N N 66 DJW C36 H22 SING N N 67 DJW C38 H23 SING N N 68 DJW C39 H24 SING N N 69 DJW C39 H25 SING N N 70 DJW C40 H26 SING N N 71 DJW C40 H27 SING N N 72 # 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 DJW InChI InChI 1.03 "InChI=1S/C27H27F3N6O4/c1-40-21-7-6-19-23(32-21)26(25(39)36(19)15-22(37)35-10-2-3-20(35)27(28,29)30)8-11-34(12-9-26)24(38)16-4-5-18-17(13-16)14-31-33-18/h4-7,13-14,20H,2-3,8-12,15H2,1H3,(H,31,33)/t20-/m0/s1" DJW InChIKey InChI 1.03 ZILKCBIBRQZYMB-FQEVSTJZSA-N DJW SMILES_CANONICAL CACTVS 3.385 "COc1ccc2N(CC(=O)N3CCC[C@H]3C(F)(F)F)C(=O)C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1" DJW SMILES CACTVS 3.385 "COc1ccc2N(CC(=O)N3CCC[CH]3C(F)(F)F)C(=O)C4(CCN(CC4)C(=O)c5ccc6[nH]ncc6c5)c2n1" DJW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(n1)C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O)N2CC(=O)N6CCC[C@H]6C(F)(F)F" DJW SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(n1)C3(CCN(CC3)C(=O)c4ccc5c(c4)cn[nH]5)C(=O)N2CC(=O)N6CCCC6C(F)(F)F" # 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 DJW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DJW "Create component" 2018-01-19 EBI DJW "Initial release" 2018-11-28 RCSB #