data_57K # _chem_comp.id 57K _chem_comp.name "tert-butyl 7-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H28 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-07 _chem_comp.pdbx_modified_date 2015-10-09 _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 384.472 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 57K _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 5CTC _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 57K N3 N1 N 0 1 N N N 5.957 29.865 22.941 -1.217 1.790 -0.509 N3 57K 1 57K C4 C1 C 0 1 Y N N 5.072 30.396 25.181 -3.409 0.789 -0.081 C4 57K 2 57K N2 N2 N 0 1 Y N N 2.027 31.964 28.229 -5.223 -3.347 -0.850 N2 57K 3 57K C7 C2 C 0 1 Y N N 3.954 32.084 27.024 -5.087 -1.397 0.275 C7 57K 4 57K C6 C3 C 0 1 Y N N 3.268 30.908 26.628 -4.122 -1.406 -0.754 C6 57K 5 57K C9 C4 C 0 1 N N N 5.717 29.445 24.244 -2.530 1.963 -0.259 C9 57K 6 57K C13 C5 C 0 1 N N N 5.853 28.919 20.655 0.548 0.447 0.510 C13 57K 7 57K C20 C6 C 0 1 N N N 8.260 34.688 16.935 6.907 -1.683 1.828 C20 57K 8 57K C21 C7 C 0 1 N N N 6.887 33.703 15.080 7.123 -0.910 -0.539 C21 57K 9 57K C8 C8 C 0 1 Y N N 2.066 30.885 27.418 -4.265 -2.689 -1.438 C8 57K 10 57K C18 C9 C 0 1 N N N 6.895 34.092 16.556 6.153 -1.441 0.519 C18 57K 11 57K C16 C10 C 0 1 N N N 4.784 30.297 18.747 2.336 1.334 -1.094 C16 57K 12 57K C19 C11 C 0 1 N N N 5.773 35.077 16.879 5.539 -2.756 0.034 C19 57K 13 57K C1 C12 C 0 1 N N N 5.864 33.670 26.974 -6.224 -0.274 2.213 C1 57K 14 57K C2 C13 C 0 1 Y N N 5.212 32.427 26.506 -5.195 -0.287 1.112 C2 57K 15 57K C3 C14 C 0 1 Y N N 5.762 31.561 25.590 -4.373 0.785 0.938 C3 57K 16 57K C5 C15 C 0 1 Y N N 3.840 30.050 25.689 -3.283 -0.306 -0.928 C5 57K 17 57K N1 N3 N 0 1 Y N N 3.161 32.693 27.989 -5.751 -2.592 0.201 N1 57K 18 57K O1 O1 O 0 1 N N N 6.018 28.308 24.611 -2.991 3.085 -0.180 O1 57K 19 57K C10 C16 C 0 1 N N N 5.621 31.206 22.456 -0.359 2.942 -0.815 C10 57K 20 57K C11 C17 C 0 1 N N N 4.813 31.130 21.158 0.814 2.959 0.172 C11 57K 21 57K C12 C18 C 0 1 N N N 5.530 30.296 20.117 1.495 1.593 0.163 C12 57K 22 57K C14 C19 C 0 1 N N N 6.654 29.018 21.958 -0.623 0.447 -0.474 C14 57K 23 57K C15 C20 C 0 1 N N N 6.725 31.017 19.428 2.816 1.556 0.944 C15 57K 24 57K N4 N4 N 0 1 N N N 5.975 30.965 18.124 3.339 0.757 -0.181 N4 57K 25 57K C17 C21 C 0 1 N N N 5.752 32.129 17.356 4.335 -0.141 -0.319 C17 57K 26 57K O2 O2 O 0 1 N N N 4.757 32.325 16.671 4.544 -0.655 -1.400 O2 57K 27 57K O3 O3 O 0 1 N N N 6.826 32.953 17.399 5.098 -0.468 0.741 O3 57K 28 57K H13 H1 H 0 1 N N N 4.915 28.378 20.849 1.079 -0.502 0.443 H13 57K 29 57K H12 H2 H 0 1 N N N 6.445 28.370 19.908 0.171 0.583 1.524 H12 57K 30 57K H24 H3 H 0 1 N N N 8.257 34.965 17.999 7.344 -0.746 2.173 H24 57K 31 57K H23 H4 H 0 1 N N N 9.049 33.943 16.753 6.216 -2.061 2.581 H23 57K 32 57K H25 H5 H 0 1 N N N 8.452 35.582 16.324 7.698 -2.414 1.661 H25 57K 33 57K H27 H6 H 0 1 N N N 7.705 32.995 14.882 6.585 -0.738 -1.471 H27 57K 34 57K H26 H7 H 0 1 N N N 5.925 33.231 14.831 7.560 0.026 -0.193 H26 57K 35 57K H28 H8 H 0 1 N N N 7.024 34.603 14.463 7.914 -1.641 -0.705 H28 57K 36 57K H7 H9 H 0 1 N N N 1.307 30.118 27.370 -3.681 -3.031 -2.280 H7 57K 37 57K H18 H10 H 0 1 N N N 3.866 30.903 18.732 1.896 0.608 -1.777 H18 57K 38 57K H19 H11 H 0 1 N N N 4.568 29.295 18.349 2.667 2.243 -1.597 H19 57K 39 57K H21 H12 H 0 1 N N N 5.808 35.336 17.948 6.330 -3.487 -0.133 H21 57K 40 57K H22 H13 H 0 1 N N N 5.901 35.989 16.277 4.847 -3.134 0.787 H22 57K 41 57K H20 H14 H 0 1 N N N 4.802 34.616 16.645 5.001 -2.584 -0.899 H20 57K 42 57K H2 H15 H 0 1 N N N 5.570 34.506 26.323 -5.789 -0.690 3.122 H2 57K 43 57K H3 H16 H 0 1 N N N 5.551 33.882 28.007 -6.544 0.751 2.399 H3 57K 44 57K H4 H17 H 0 1 N N N 6.956 33.546 26.940 -7.084 -0.874 1.914 H4 57K 45 57K H5 H18 H 0 1 N N N 6.737 31.774 25.176 -4.464 1.640 1.592 H5 57K 46 57K H6 H19 H 0 1 N N N 3.336 29.149 25.373 -2.542 -0.304 -1.714 H6 57K 47 57K H1 H20 H 0 1 N N N 3.389 33.552 28.448 -6.473 -2.870 0.786 H1 57K 48 57K H9 H21 H 0 1 N N N 6.550 31.765 22.270 0.021 2.855 -1.833 H9 57K 49 57K H8 H22 H 0 1 N N N 5.026 31.727 23.221 -0.935 3.863 -0.717 H8 57K 50 57K H11 H23 H 0 1 N N N 4.668 32.147 20.765 1.530 3.725 -0.126 H11 57K 51 57K H10 H24 H 0 1 N N N 3.834 30.675 21.370 0.444 3.176 1.174 H10 57K 52 57K H14 H25 H 0 1 N N N 6.783 28.010 22.379 -1.371 -0.277 -0.152 H14 57K 53 57K H15 H26 H 0 1 N N N 7.640 29.454 21.742 -0.264 0.186 -1.469 H15 57K 54 57K H17 H27 H 0 1 N N N 7.664 30.443 19.433 3.291 2.531 1.050 H17 57K 55 57K H16 H28 H 0 1 N N N 6.915 32.034 19.800 2.755 1.008 1.885 H16 57K 56 # 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 57K C21 C18 SING N N 1 57K C18 C19 SING N N 2 57K C18 C20 SING N N 3 57K C18 O3 SING N N 4 57K O2 C17 DOUB N N 5 57K C17 O3 SING N N 6 57K C17 N4 SING N N 7 57K N4 C16 SING N N 8 57K N4 C15 SING N N 9 57K C16 C12 SING N N 10 57K C15 C12 SING N N 11 57K C12 C13 SING N N 12 57K C12 C11 SING N N 13 57K C13 C14 SING N N 14 57K C11 C10 SING N N 15 57K C14 N3 SING N N 16 57K C10 N3 SING N N 17 57K N3 C9 SING N N 18 57K C9 O1 DOUB N N 19 57K C9 C4 SING N N 20 57K C4 C3 DOUB Y N 21 57K C4 C5 SING Y N 22 57K C3 C2 SING Y N 23 57K C5 C6 DOUB Y N 24 57K C2 C1 SING N N 25 57K C2 C7 DOUB Y N 26 57K C6 C7 SING Y N 27 57K C6 C8 SING Y N 28 57K C7 N1 SING Y N 29 57K C8 N2 DOUB Y N 30 57K N1 N2 SING Y N 31 57K C13 H13 SING N N 32 57K C13 H12 SING N N 33 57K C20 H24 SING N N 34 57K C20 H23 SING N N 35 57K C20 H25 SING N N 36 57K C21 H27 SING N N 37 57K C21 H26 SING N N 38 57K C21 H28 SING N N 39 57K C8 H7 SING N N 40 57K C16 H18 SING N N 41 57K C16 H19 SING N N 42 57K C19 H21 SING N N 43 57K C19 H22 SING N N 44 57K C19 H20 SING N N 45 57K C1 H2 SING N N 46 57K C1 H3 SING N N 47 57K C1 H4 SING N N 48 57K C3 H5 SING N N 49 57K C5 H6 SING N N 50 57K N1 H1 SING N N 51 57K C10 H9 SING N N 52 57K C10 H8 SING N N 53 57K C11 H11 SING N N 54 57K C11 H10 SING N N 55 57K C14 H14 SING N N 56 57K C14 H15 SING N N 57 57K C15 H17 SING N N 58 57K C15 H16 SING N N 59 # 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 57K SMILES ACDLabs 12.01 "N3(C(c2cc(c1nncc1c2)C)=O)CCC4(CC3)CN(C4)C(OC(C)(C)C)=O" 57K InChI InChI 1.03 "InChI=1S/C21H28N4O3/c1-14-9-15(10-16-11-22-23-17(14)16)18(26)24-7-5-21(6-8-24)12-25(13-21)19(27)28-20(2,3)4/h9-11H,5-8,12-13H2,1-4H3,(H,22,23)" 57K InChIKey InChI 1.03 YEEUURWABWXHDJ-UHFFFAOYSA-N 57K SMILES_CANONICAL CACTVS 3.385 "Cc1cc(cc2cn[nH]c12)C(=O)N3CCC4(CC3)CN(C4)C(=O)OC(C)(C)C" 57K SMILES CACTVS 3.385 "Cc1cc(cc2cn[nH]c12)C(=O)N3CCC4(CC3)CN(C4)C(=O)OC(C)(C)C" 57K SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CN(C4)C(=O)OC(C)(C)C" 57K SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CN(C4)C(=O)OC(C)(C)C" # 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 57K "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl 7-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate" 57K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl 7-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,7-diazaspiro[3.5]nonane-2-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 57K "Create component" 2015-08-07 RCSB 57K "Initial release" 2015-10-14 RCSB #