data_MI6 # _chem_comp.id MI6 _chem_comp.name "(2'R,3R,4'R,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H35 Cl2 F N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-25 _chem_comp.pdbx_modified_date 2011-06-04 _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 577.518 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MI6 _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 3LBL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 MI6 C1 C1 C 0 1 Y N N -33.047 14.222 -50.911 -3.360 -1.028 -1.545 C1 MI6 1 MI6 C2 C2 C 0 1 Y N N -32.186 15.316 -50.948 -3.911 -2.277 -1.270 C2 MI6 2 MI6 C3 C3 C 0 1 Y N N -32.296 16.256 -51.965 -3.592 -2.933 -0.097 C3 MI6 3 MI6 CL4 CL4 CL 0 0 N N N -31.218 17.606 -51.997 -4.284 -4.489 0.238 CL4 MI6 4 MI6 C5 C5 C 0 1 Y N N -33.274 16.104 -52.946 -2.723 -2.355 0.812 C5 MI6 5 MI6 C6 C6 C 0 1 Y N N -34.139 15.006 -52.928 -2.172 -1.114 0.545 C6 MI6 6 MI6 C7 C7 C 0 1 Y N N -34.017 14.048 -51.917 -2.488 -0.457 -0.623 C7 MI6 7 MI6 C8 C8 C 0 1 N N R -34.743 12.746 -51.517 -2.080 0.865 -1.208 C8 MI6 8 MI6 C9 C9 C 0 1 N N N -33.997 12.322 -50.321 -2.808 0.953 -2.522 C9 MI6 9 MI6 O10 O10 O 0 1 N N N -34.287 11.293 -49.704 -2.759 1.867 -3.317 O10 MI6 10 MI6 N11 N11 N 0 1 N N N -33.080 13.221 -50.011 -3.529 -0.178 -2.641 N11 MI6 11 MI6 C12 C12 C 0 1 N N R -36.176 12.883 -50.951 -2.455 2.030 -0.282 C12 MI6 12 MI6 C13 C13 C 0 1 N N N -36.510 14.288 -50.384 -3.549 1.602 0.698 C13 MI6 13 MI6 C14 C14 C 0 1 N N N -37.976 14.738 -50.253 -4.045 2.825 1.474 C14 MI6 14 MI6 C15 C15 C 0 1 N N N -38.148 15.346 -48.861 -4.768 3.776 0.519 C15 MI6 15 MI6 C16 C16 C 0 1 N N N -38.207 15.817 -51.303 -5.010 2.374 2.573 C16 MI6 16 MI6 C17 C17 C 0 1 N N N -39.020 13.633 -50.426 -2.853 3.546 2.106 C17 MI6 17 MI6 N18 N18 N 0 1 N N N -37.077 12.284 -51.950 -1.196 2.341 0.448 N18 MI6 18 MI6 C19 C19 C 0 1 N N R -36.348 11.238 -52.704 -0.129 2.183 -0.575 C19 MI6 19 MI6 C20 C20 C 0 1 N N N -37.051 11.058 -54.066 1.201 1.929 0.089 C20 MI6 20 MI6 O21 O21 O 0 1 N N N -36.479 10.825 -55.122 1.316 2.066 1.288 O21 MI6 21 MI6 N22 N22 N 0 1 N N N -38.378 11.073 -53.894 2.261 1.551 -0.651 N22 MI6 22 MI6 C23 C23 C 0 1 N N N -39.375 10.938 -54.958 3.554 1.304 -0.007 C23 MI6 23 MI6 C24 C24 C 0 1 N N N -40.714 11.415 -54.386 4.580 0.890 -1.063 C24 MI6 24 MI6 C31 C31 C 0 1 N N R -34.826 11.473 -52.437 -0.562 0.951 -1.403 C31 MI6 25 MI6 C32 C32 C 0 1 Y N N -33.499 11.057 -53.184 0.106 -0.294 -0.880 C32 MI6 26 MI6 C33 C33 C 0 1 Y N N -32.608 11.732 -54.056 0.279 -0.467 0.482 C33 MI6 27 MI6 F34 F34 F 0 1 N N N -32.852 12.932 -54.617 -0.150 0.481 1.344 F34 MI6 28 MI6 C35 C35 C 0 1 Y N N -31.420 11.091 -54.436 0.893 -1.613 0.962 C35 MI6 29 MI6 CL36 CL36 CL 0 0 N N N -30.286 11.812 -55.519 1.111 -1.832 2.670 CL36 MI6 30 MI6 C37 C37 C 0 1 Y N N -31.079 9.841 -53.943 1.331 -2.583 0.079 C37 MI6 31 MI6 C38 C38 C 0 1 Y N N -31.915 9.197 -53.052 1.157 -2.408 -1.282 C38 MI6 32 MI6 C39 C39 C 0 1 Y N N -33.088 9.827 -52.675 0.540 -1.268 -1.760 C39 MI6 33 MI6 H2 H2 H 0 1 N N N -31.431 15.434 -50.185 -4.589 -2.734 -1.975 H2 MI6 34 MI6 H5 H5 H 0 1 N N N -33.365 16.843 -53.729 -2.476 -2.871 1.728 H5 MI6 35 MI6 H6 H6 H 0 1 N N N -34.897 14.898 -53.690 -1.494 -0.661 1.253 H6 MI6 36 MI6 HN11 HN11 H 0 0 N N N -32.485 13.165 -49.209 -4.098 -0.380 -3.400 HN11 MI6 37 MI6 H12 H12 H 0 1 N N N -36.313 12.318 -50.017 -2.782 2.890 -0.865 H12 MI6 38 MI6 H13 H13 H 0 1 N N N -36.091 14.314 -49.367 -4.379 1.161 0.146 H13 MI6 39 MI6 H13A H13A H 0 0 N N N -36.028 15.011 -51.059 -3.146 0.868 1.396 H13A MI6 40 MI6 H15 H15 H 0 1 N N N -39.188 15.680 -48.732 -5.618 3.262 0.068 H15 MI6 41 MI6 H15A H15A H 0 0 N N N -37.909 14.590 -48.099 -5.122 4.647 1.071 H15A MI6 42 MI6 H15B H15B H 0 0 N N N -37.471 16.206 -48.750 -4.081 4.096 -0.264 H15B MI6 43 MI6 H16 H16 H 0 1 N N N -39.247 16.169 -51.245 -4.494 1.696 3.253 H16 MI6 44 MI6 H16A H16A H 0 0 N N N -37.524 16.660 -51.119 -5.363 3.245 3.125 H16A MI6 45 MI6 H16B H16B H 0 0 N N N -38.016 15.402 -52.304 -5.859 1.861 2.123 H16B MI6 46 MI6 H17 H17 H 0 1 N N N -40.028 14.059 -50.314 -2.287 4.062 1.330 H17 MI6 47 MI6 H17A H17A H 0 0 N N N -38.920 13.187 -51.427 -3.212 4.270 2.837 H17A MI6 48 MI6 H17B H17B H 0 0 N N N -38.863 12.858 -49.662 -2.209 2.818 2.601 H17B MI6 49 MI6 HN18 HN18 H 0 0 N N N -37.864 11.875 -51.488 -1.212 3.282 0.811 HN18 MI6 50 MI6 H19 H19 H 0 1 N N N -36.385 10.178 -52.414 -0.074 3.069 -1.207 H19 MI6 51 MI6 HN22 HN22 H 0 0 N N N -38.717 11.186 -52.960 2.169 1.441 -1.611 HN22 MI6 52 MI6 H23 H23 H 0 1 N N N -39.091 11.552 -55.826 3.891 2.213 0.491 H23 MI6 53 MI6 H23A H23A H 0 0 N N N -39.450 9.888 -55.278 3.447 0.506 0.728 H23A MI6 54 MI6 H24 H24 H 0 1 N N N -41.157 10.414 -54.274 4.243 -0.019 -1.561 H24 MI6 55 MI6 H24A H24A H 0 0 N N N -40.292 11.912 -53.500 4.687 1.688 -1.798 H24A MI6 56 MI6 H31 H31 H 0 1 N N N -34.609 10.406 -52.278 -0.322 1.098 -2.456 H31 MI6 57 MI6 H37 H37 H 0 1 N N N -30.159 9.370 -54.256 1.810 -3.476 0.452 H37 MI6 58 MI6 H38 H38 H 0 1 N N N -31.659 8.224 -52.659 1.499 -3.166 -1.971 H38 MI6 59 MI6 H39 H39 H 0 1 N N N -33.719 9.339 -51.947 0.401 -1.135 -2.823 H39 MI6 60 MI6 N25 N25 N 0 1 N N N -42.048 12.185 -54.386 5.876 0.643 -0.417 N25 MI6 61 MI6 C29 C29 C 0 1 N N N -43.381 14.495 -54.386 8.279 0.280 -0.702 C29 MI6 62 MI6 O28 O28 O 0 1 N N N -44.715 13.725 -54.386 8.184 -0.842 0.180 O28 MI6 63 MI6 C27 C27 C 0 1 N N N -44.715 12.185 -54.386 7.158 -0.712 1.168 C27 MI6 64 MI6 C26 C26 C 0 1 N N N -43.381 11.415 -54.386 5.807 -0.527 0.471 C26 MI6 65 MI6 C30 C30 C 0 1 N N N -42.048 13.725 -54.386 6.940 0.475 -1.417 C30 MI6 66 MI6 H29A H29A H 0 0 N N N -43.381 15.105 -55.301 8.519 1.175 -0.127 H29A MI6 67 MI6 H29B H29B H 0 0 N N N -43.381 15.105 -53.471 9.062 0.098 -1.438 H29B MI6 68 MI6 H27A H27A H 0 0 N N N -45.243 11.880 -53.471 7.129 -1.611 1.784 H27A MI6 69 MI6 H27B H27B H 0 0 N N N -45.243 11.880 -55.301 7.365 0.154 1.796 H27B MI6 70 MI6 H26A H26A H 0 0 N N N -43.381 10.805 -55.301 5.030 -0.370 1.219 H26A MI6 71 MI6 H26B H26B H 0 0 N N N -43.381 10.805 -53.471 5.575 -1.416 -0.115 H26B MI6 72 MI6 H30A H30A H 0 0 N N N -41.520 14.030 -53.471 6.726 -0.398 -2.034 H30A MI6 73 MI6 H30B H30B H 0 0 N N N -41.520 14.030 -55.301 6.990 1.363 -2.047 H30B MI6 74 # 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 MI6 C1 C2 DOUB Y N 1 MI6 C1 C7 SING Y N 2 MI6 C1 N11 SING N N 3 MI6 C2 C3 SING Y N 4 MI6 C2 H2 SING N N 5 MI6 C3 CL4 SING N N 6 MI6 C3 C5 DOUB Y N 7 MI6 C5 C6 SING Y N 8 MI6 C5 H5 SING N N 9 MI6 C6 C7 DOUB Y N 10 MI6 C6 H6 SING N N 11 MI6 C7 C8 SING N N 12 MI6 C8 C9 SING N N 13 MI6 C8 C12 SING N N 14 MI6 C8 C31 SING N N 15 MI6 C9 O10 DOUB N N 16 MI6 C9 N11 SING N N 17 MI6 N11 HN11 SING N N 18 MI6 C12 C13 SING N N 19 MI6 C12 N18 SING N N 20 MI6 C12 H12 SING N N 21 MI6 C13 C14 SING N N 22 MI6 C13 H13 SING N N 23 MI6 C13 H13A SING N N 24 MI6 C14 C15 SING N N 25 MI6 C14 C16 SING N N 26 MI6 C14 C17 SING N N 27 MI6 C15 H15 SING N N 28 MI6 C15 H15A SING N N 29 MI6 C15 H15B SING N N 30 MI6 C16 H16 SING N N 31 MI6 C16 H16A SING N N 32 MI6 C16 H16B SING N N 33 MI6 C17 H17 SING N N 34 MI6 C17 H17A SING N N 35 MI6 C17 H17B SING N N 36 MI6 N18 C19 SING N N 37 MI6 N18 HN18 SING N N 38 MI6 C19 C20 SING N N 39 MI6 C19 C31 SING N N 40 MI6 C19 H19 SING N N 41 MI6 C20 O21 DOUB N N 42 MI6 C20 N22 SING N N 43 MI6 N22 C23 SING N N 44 MI6 N22 HN22 SING N N 45 MI6 C23 C24 SING N N 46 MI6 C23 H23 SING N N 47 MI6 C23 H23A SING N N 48 MI6 C24 H24 SING N N 49 MI6 C24 H24A SING N N 50 MI6 C31 C32 SING N N 51 MI6 C31 H31 SING N N 52 MI6 C32 C33 DOUB Y N 53 MI6 C32 C39 SING Y N 54 MI6 C33 F34 SING N N 55 MI6 C33 C35 SING Y N 56 MI6 C35 CL36 SING N N 57 MI6 C35 C37 DOUB Y N 58 MI6 C37 C38 SING Y N 59 MI6 C37 H37 SING N N 60 MI6 C38 C39 DOUB Y N 61 MI6 C38 H38 SING N N 62 MI6 C39 H39 SING N N 63 MI6 C24 N25 SING N N 64 MI6 C26 N25 SING N N 65 MI6 N25 C30 SING N N 66 MI6 C29 O28 SING N N 67 MI6 O28 C27 SING N N 68 MI6 C27 C26 SING N N 69 MI6 C29 C30 SING N N 70 MI6 C29 H29A SING N N 71 MI6 C29 H29B SING N N 72 MI6 C27 H27A SING N N 73 MI6 C27 H27B SING N N 74 MI6 C26 H26A SING N N 75 MI6 C26 H26B SING N N 76 MI6 C30 H30A SING N N 77 MI6 C30 H30B 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 MI6 SMILES_CANONICAL CACTVS 3.352 "CC(C)(C)C[C@H]1N[C@H]([C@@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN5CCOCC5" MI6 SMILES CACTVS 3.352 "CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN5CCOCC5" MI6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)C[C@@H]1[C@]2(c3ccc(cc3NC2=O)Cl)[C@@H]([C@@H](N1)C(=O)NCCN4CCOCC4)c5cccc(c5F)Cl" MI6 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C(C(N1)C(=O)NCCN4CCOCC4)c5cccc(c5F)Cl" MI6 InChI InChI 1.03 "InChI=1S/C29H35Cl2FN4O3/c1-28(2,3)16-22-29(19-8-7-17(30)15-21(19)34-27(29)38)23(18-5-4-6-20(31)24(18)32)25(35-22)26(37)33-9-10-36-11-13-39-14-12-36/h4-8,15,22-23,25,35H,9-14,16H2,1-3H3,(H,33,37)(H,34,38)/t22-,23-,25-,29-/m1/s1" MI6 InChIKey InChI 1.03 YTBYOWZWBDYLQF-BYHVZLFPSA-N # 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 MI6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2'R,3R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluoro-phenyl)-5'-(2,2-dimethylpropyl)-N-(2-morpholin-4-ylethyl)-2-oxo-spiro[1H-indole-3,4'-pyrrolidine]-2'-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 MI6 "Create component" 2010-01-25 PDBJ MI6 "Modify aromatic_flag" 2011-06-04 RCSB MI6 "Modify descriptor" 2011-06-04 RCSB #