data_6TA # _chem_comp.id 6TA _chem_comp.name "~{tert}-butyl (2~{S})-2-[(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylcarbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H30 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-20 _chem_comp.pdbx_modified_date 2016-08-24 _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 386.488 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TA _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 5KIT _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 6TA C4 C1 C 0 1 N N N 9.298 -1.493 50.723 8.290 0.163 0.026 C4 6TA 1 6TA C6 C2 C 0 1 N N N 7.436 -3.670 48.624 5.454 -0.430 0.148 C6 6TA 2 6TA C10 C3 C 0 1 N N N 8.084 -5.941 46.450 2.126 0.264 -0.712 C10 6TA 3 6TA C13 C4 C 0 1 N N N 8.766 -3.131 46.705 3.741 -2.160 -0.068 C13 6TA 4 6TA C15 C5 C 0 1 N N S 10.143 -6.210 44.890 -0.013 -1.189 -0.297 C15 6TA 5 6TA C21 C6 C 0 1 N N N 11.304 -8.936 40.939 -5.528 1.579 -0.248 C21 6TA 6 6TA C22 C7 C 0 1 Y N N 11.116 -9.123 39.446 -6.805 0.866 0.104 C22 6TA 7 6TA C24 C8 C 0 1 Y N N 11.420 -9.051 37.118 -9.101 0.382 0.535 C24 6TA 8 6TA C26 C9 C 0 1 Y N N 9.660 -10.194 37.945 -7.547 -1.307 0.749 C26 6TA 9 6TA C28 C10 C 0 1 N N N 9.393 -10.251 40.578 -5.033 -0.672 0.250 C28 6TA 10 6TA C1 C11 C 0 1 N N N 6.977 -2.161 51.125 7.073 1.124 1.984 C1 6TA 11 6TA C2 C12 C 0 1 N N N 8.286 -2.598 50.543 7.210 1.155 0.461 C2 6TA 12 6TA C3 C13 C 0 1 N N N 8.741 -3.895 51.213 7.602 2.565 0.013 C3 6TA 13 6TA O5 O1 O 0 1 N N N 8.172 -2.768 49.145 5.943 0.789 -0.147 O5 6TA 14 6TA O7 O2 O 0 1 N N N 6.578 -4.270 49.140 6.069 -1.168 0.892 O7 6TA 15 6TA N8 N1 N 0 1 N N N 7.694 -3.869 47.338 4.282 -0.832 -0.383 N8 6TA 16 6TA C9 C14 C 0 1 N N N 7.004 -4.885 46.623 3.532 0.052 -1.284 C9 6TA 17 6TA C11 C15 C 0 1 N N N 9.259 -5.325 45.736 1.509 -1.103 -0.402 C11 6TA 18 6TA C12 C16 C 0 1 N N N 9.882 -4.101 46.379 2.338 -1.993 0.529 C12 6TA 19 6TA C14 C17 C 0 1 N N N 9.157 -5.290 44.224 0.706 -1.787 -1.508 C14 6TA 20 6TA C16 C18 C 0 1 N N N 9.859 -7.702 44.820 -0.810 0.099 -0.513 C16 6TA 21 6TA N17 N2 N 0 1 N N N 10.282 -8.190 43.508 -2.230 -0.156 -0.257 N17 6TA 22 6TA C18 C19 C 0 1 N N N 9.552 -9.025 42.740 -3.128 0.841 -0.387 C18 6TA 23 6TA O19 O3 O 0 1 N N N 8.500 -9.436 43.032 -2.759 1.952 -0.715 O19 6TA 24 6TA N20 N3 N 0 1 N N N 10.058 -9.396 41.551 -4.434 0.606 -0.151 N20 6TA 25 6TA C23 C20 C 0 1 Y N N 11.833 -8.687 38.363 -8.122 1.290 0.175 C23 6TA 26 6TA N25 N4 N 0 1 Y N N 10.368 -9.747 36.957 -8.790 -0.871 0.808 N25 6TA 27 6TA C27 C21 C 0 1 Y N N 10.018 -9.913 39.256 -6.517 -0.456 0.396 C27 6TA 28 6TA H1 H1 H 0 1 N N N 9.443 -1.300 51.796 8.011 -0.841 0.345 H1 6TA 29 6TA H2 H2 H 0 1 N N N 10.255 -1.795 50.272 8.388 0.185 -1.059 H2 6TA 30 6TA H3 H3 H 0 1 N N N 8.934 -0.579 50.232 9.241 0.438 0.482 H3 6TA 31 6TA H4 H4 H 0 1 N N N 7.689 -6.779 45.857 2.188 0.853 0.203 H4 6TA 32 6TA H5 H5 H 0 1 N N N 8.403 -6.308 47.437 1.509 0.788 -1.442 H5 6TA 33 6TA H6 H6 H 0 1 N N N 9.137 -2.353 47.389 3.681 -2.756 -0.979 H6 6TA 34 6TA H7 H7 H 0 1 N N N 8.399 -2.661 45.780 4.390 -2.658 0.653 H7 6TA 35 6TA H8 H8 H 0 1 N N N 11.202 -5.918 44.825 -0.430 -1.882 0.434 H8 6TA 36 6TA H9 H9 H 0 1 N N N 12.153 -9.537 41.298 -5.589 1.967 -1.265 H9 6TA 37 6TA H10 H10 H 0 1 N N N 11.479 -7.876 41.174 -5.357 2.398 0.451 H10 6TA 38 6TA H11 H11 H 0 1 N N N 11.993 -8.745 36.256 -10.130 0.701 0.594 H11 6TA 39 6TA H12 H12 H 0 1 N N N 8.782 -10.791 37.747 -7.332 -2.340 0.979 H12 6TA 40 6TA H13 H13 H 0 1 N N N 8.313 -10.043 40.557 -4.843 -1.425 -0.513 H13 6TA 41 6TA H14 H14 H 0 1 N N N 9.557 -11.311 40.821 -4.611 -0.995 1.202 H14 6TA 42 6TA H15 H15 H 0 1 N N N 7.083 -2.033 52.212 8.024 1.399 2.441 H15 6TA 43 6TA H16 H16 H 0 1 N N N 6.675 -1.205 50.672 6.303 1.831 2.294 H16 6TA 44 6TA H17 H17 H 0 1 N N N 6.211 -2.923 50.918 6.793 0.120 2.304 H17 6TA 45 6TA H18 H18 H 0 1 N N N 8.822 -3.738 52.299 7.700 2.587 -1.073 H18 6TA 46 6TA H19 H19 H 0 1 N N N 8.007 -4.689 51.011 6.832 3.272 0.323 H19 6TA 47 6TA H20 H20 H 0 1 N N N 9.721 -4.191 50.811 8.553 2.840 0.469 H20 6TA 48 6TA H21 H21 H 0 1 N N N 6.646 -4.516 45.650 3.460 -0.407 -2.270 H21 6TA 49 6TA H22 H22 H 0 1 N N N 6.154 -5.274 47.203 4.043 1.012 -1.362 H22 6TA 50 6TA H23 H23 H 0 1 N N N 10.408 -4.389 47.301 1.862 -2.970 0.622 H23 6TA 51 6TA H24 H24 H 0 1 N N N 10.593 -3.633 45.682 2.412 -1.526 1.511 H24 6TA 52 6TA H25 H25 H 0 1 N N N 9.514 -4.410 43.669 0.764 -2.874 -1.574 H25 6TA 53 6TA H26 H26 H 0 1 N N N 8.270 -5.704 43.723 0.612 -1.263 -2.459 H26 6TA 54 6TA H27 H27 H 0 1 N N N 8.782 -7.882 44.954 -0.450 0.868 0.170 H27 6TA 55 6TA H28 H28 H 0 1 N N N 10.419 -8.225 45.609 -0.682 0.438 -1.541 H28 6TA 56 6TA H29 H29 H 0 1 N N N 11.168 -7.886 43.158 -2.524 -1.043 0.005 H29 6TA 57 6TA H30 H30 H 0 1 N N N 12.708 -8.067 38.494 -8.380 2.315 -0.048 H30 6TA 58 # 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 6TA N25 C24 DOUB Y N 1 6TA N25 C26 SING Y N 2 6TA C24 C23 SING Y N 3 6TA C26 C27 DOUB Y N 4 6TA C23 C22 DOUB Y N 5 6TA C27 C22 SING Y N 6 6TA C27 C28 SING N N 7 6TA C22 C21 SING N N 8 6TA C28 N20 SING N N 9 6TA C21 N20 SING N N 10 6TA N20 C18 SING N N 11 6TA C18 O19 DOUB N N 12 6TA C18 N17 SING N N 13 6TA N17 C16 SING N N 14 6TA C14 C15 SING N N 15 6TA C14 C11 SING N N 16 6TA C16 C15 SING N N 17 6TA C15 C11 SING N N 18 6TA C11 C12 SING N N 19 6TA C11 C10 SING N N 20 6TA C12 C13 SING N N 21 6TA C10 C9 SING N N 22 6TA C9 N8 SING N N 23 6TA C13 N8 SING N N 24 6TA N8 C6 SING N N 25 6TA C6 O7 DOUB N N 26 6TA C6 O5 SING N N 27 6TA O5 C2 SING N N 28 6TA C2 C4 SING N N 29 6TA C2 C1 SING N N 30 6TA C2 C3 SING N N 31 6TA C4 H1 SING N N 32 6TA C4 H2 SING N N 33 6TA C4 H3 SING N N 34 6TA C10 H4 SING N N 35 6TA C10 H5 SING N N 36 6TA C13 H6 SING N N 37 6TA C13 H7 SING N N 38 6TA C15 H8 SING N N 39 6TA C21 H9 SING N N 40 6TA C21 H10 SING N N 41 6TA C24 H11 SING N N 42 6TA C26 H12 SING N N 43 6TA C28 H13 SING N N 44 6TA C28 H14 SING N N 45 6TA C1 H15 SING N N 46 6TA C1 H16 SING N N 47 6TA C1 H17 SING N N 48 6TA C3 H18 SING N N 49 6TA C3 H19 SING N N 50 6TA C3 H20 SING N N 51 6TA C9 H21 SING N N 52 6TA C9 H22 SING N N 53 6TA C12 H23 SING N N 54 6TA C12 H24 SING N N 55 6TA C14 H25 SING N N 56 6TA C14 H26 SING N N 57 6TA C16 H27 SING N N 58 6TA C16 H28 SING N N 59 6TA N17 H29 SING N N 60 6TA C23 H30 SING N N 61 # 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 6TA InChI InChI 1.03 "InChI=1S/C21H30N4O3/c1-20(2,3)28-19(27)24-8-5-21(6-9-24)10-17(21)12-23-18(26)25-13-15-4-7-22-11-16(15)14-25/h4,7,11,17H,5-6,8-10,12-14H2,1-3H3,(H,23,26)/t17-/m1/s1" 6TA InChIKey InChI 1.03 DLHHFYXNVIMXSY-QGZVFWFLSA-N 6TA SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)N3Cc4ccncc4C3" 6TA SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N1CCC2(CC1)C[CH]2CNC(=O)N3Cc4ccncc4C3" 6TA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]2CNC(=O)N3Cc4ccncc4C3" 6TA SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)(C)OC(=O)N1CCC2(CC1)CC2CNC(=O)N3Cc4ccncc4C3" # 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 6TA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "~{tert}-butyl (2~{S})-2-[(1,3-dihydropyrrolo[3,4-c]pyridin-2-ylcarbonylamino)methyl]-6-azaspiro[2.5]octane-6-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6TA "Create component" 2016-06-20 RCSB 6TA "Initial release" 2016-08-31 RCSB #