data_3W2 # _chem_comp.id 3W2 _chem_comp.name "2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-11-24 _chem_comp.pdbx_modified_date 2015-01-09 _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 407.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3W2 _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 4WYO _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 3W2 C6 C1 C 0 1 N N N 11.507 -10.353 -18.837 0.631 0.949 1.263 C6 3W2 1 3W2 C9 C2 C 0 1 N N N 10.060 -10.977 -22.350 -2.970 2.214 0.894 C9 3W2 2 3W2 C8 C3 C 0 1 N N N 10.700 -11.271 -20.989 -1.562 2.123 1.473 C8 3W2 3 3W2 C18 C4 C 0 1 Y N N 5.655 -9.064 -15.603 5.280 -1.092 0.452 C18 3W2 4 3W2 C16 C5 C 0 1 Y N N 7.344 -11.285 -15.401 4.761 1.067 -1.256 C16 3W2 5 3W2 C19 C6 C 0 1 Y N N 4.515 -8.160 -15.584 5.858 -2.000 1.325 C19 3W2 6 3W2 C26 C7 C 0 1 Y N N 10.188 -7.366 -22.478 -3.591 -1.275 0.249 C26 3W2 7 3W2 C1 C8 C 0 1 N N N 10.520 -10.097 -20.002 -0.792 1.042 0.706 C1 3W2 8 3W2 C2 C9 C 0 1 N N N 9.036 -10.078 -19.551 -0.735 1.419 -0.776 C2 3W2 9 3W2 C3 C10 C 0 1 N N N 8.835 -9.161 -18.334 0.016 0.330 -1.548 C3 3W2 10 3W2 N4 N1 N 0 1 N N N 9.782 -9.563 -17.267 1.333 0.133 -0.926 N4 3W2 11 3W2 C5 C11 C 0 1 N N N 11.229 -9.495 -17.592 1.398 -0.146 0.515 C5 3W2 12 3W2 O7 O1 O 0 1 N N N 10.858 -8.812 -20.589 -1.432 -0.234 0.842 O7 3W2 13 3W2 O10 O2 O 0 1 N N N 9.643 -11.855 -23.081 -3.543 3.268 0.713 O10 3W2 14 3W2 C11 C12 C 0 1 N N N 9.339 -9.966 -16.037 2.459 0.206 -1.663 C11 3W2 15 3W2 C12 C13 C 0 1 Y N N 7.887 -10.030 -15.725 3.776 0.088 -1.010 C12 3W2 16 3W2 O13 O3 O 0 1 N N N 10.134 -10.307 -15.180 2.389 0.368 -2.866 O13 3W2 17 3W2 C14 C14 C 0 1 Y N N 7.038 -8.909 -15.840 4.024 -0.981 -0.169 C14 3W2 18 3W2 C15 C15 C 0 1 Y N N 5.995 -11.449 -15.231 5.986 1.000 -0.688 C15 3W2 19 3W2 C17 C16 C 0 1 Y N N 5.127 -10.351 -15.299 6.302 -0.067 0.184 C17 3W2 20 3W2 N20 N2 N 0 1 Y N N 3.454 -8.857 -15.276 7.106 -1.589 1.577 N20 3W2 21 3W2 N21 N3 N 0 1 Y N N 3.783 -10.205 -15.086 7.372 -0.407 0.876 N21 3W2 22 3W2 C22 C17 C 0 1 Y N N 10.385 -8.524 -21.829 -2.760 -0.271 0.567 C22 3W2 23 3W2 C23 C18 C 0 1 Y N N 10.005 -9.561 -22.747 -3.572 0.907 0.572 C23 3W2 24 3W2 N24 N4 N 0 1 Y N N 9.561 -8.988 -23.825 -4.786 0.548 0.266 N24 3W2 25 3W2 N25 N5 N 0 1 Y N N 9.679 -7.697 -23.710 -4.828 -0.728 0.073 N25 3W2 26 3W2 C27 C19 C 0 1 N N N 9.321 -6.764 -24.785 -6.033 -1.481 -0.286 C27 3W2 27 3W2 C28 C20 C 0 1 N N N 7.880 -7.066 -25.219 -5.704 -2.463 -1.413 C28 3W2 28 3W2 C29 C21 C 0 1 N N N 9.479 -5.308 -24.311 -6.533 -2.255 0.935 C29 3W2 29 3W2 C30 C22 C 0 1 N N N 10.269 -7.006 -25.970 -7.119 -0.511 -0.756 C30 3W2 30 3W2 H1 H1 H 0 1 N N N 11.439 -11.413 -18.551 1.137 1.905 1.128 H1 3W2 31 3W2 H2 H2 H 0 1 N N N 12.525 -10.133 -19.190 0.591 0.705 2.325 H2 3W2 32 3W2 H3 H3 H 0 1 N N N 10.231 -12.170 -20.562 -1.057 3.083 1.361 H3 3W2 33 3W2 H4 H4 H 0 1 N N N 11.775 -11.452 -21.133 -1.616 1.857 2.528 H4 3W2 34 3W2 H5 H5 H 0 1 N N N 8.001 -12.134 -15.284 4.530 1.892 -1.915 H5 3W2 35 3W2 H6 H6 H 0 1 N N N 4.541 -7.100 -15.788 5.385 -2.882 1.731 H6 3W2 36 3W2 H7 H7 H 0 1 N N N 10.389 -6.372 -22.106 -3.330 -2.318 0.152 H7 3W2 37 3W2 H8 H8 H 0 1 N N N 8.414 -9.713 -20.381 -1.749 1.508 -1.168 H8 3W2 38 3W2 H9 H9 H 0 1 N N N 8.729 -11.100 -19.284 -0.216 2.370 -0.890 H9 3W2 39 3W2 H10 H10 H 0 1 N N N 9.026 -8.117 -18.623 -0.549 -0.601 -1.511 H10 3W2 40 3W2 H11 H11 H 0 1 N N N 7.803 -9.257 -17.966 0.145 0.641 -2.585 H11 3W2 41 3W2 H12 H12 H 0 1 N N N 11.815 -9.877 -16.743 2.438 -0.150 0.840 H12 3W2 42 3W2 H13 H13 H 0 1 N N N 11.512 -8.451 -17.793 0.944 -1.115 0.721 H13 3W2 43 3W2 H14 H14 H 0 1 N N N 7.442 -7.943 -16.106 3.260 -1.724 0.008 H14 3W2 44 3W2 H15 H15 H 0 1 N N N 5.596 -12.435 -15.043 6.720 1.764 -0.896 H15 3W2 45 3W2 H16 H16 H 0 1 N N N 2.532 -8.479 -15.188 7.735 -2.043 2.159 H16 3W2 46 3W2 H17 H17 H 0 1 N N N 7.198 -6.894 -24.373 -6.600 -3.023 -1.680 H17 3W2 47 3W2 H18 H18 H 0 1 N N N 7.603 -6.406 -26.054 -5.347 -1.911 -2.283 H18 3W2 48 3W2 H19 H19 H 0 1 N N N 7.807 -8.115 -25.541 -4.930 -3.153 -1.079 H19 3W2 49 3W2 H20 H20 H 0 1 N N N 8.804 -5.123 -23.462 -6.767 -1.556 1.737 H20 3W2 50 3W2 H21 H21 H 0 1 N N N 10.519 -5.136 -23.997 -7.429 -2.815 0.668 H21 3W2 51 3W2 H22 H22 H 0 1 N N N 9.227 -4.625 -25.135 -5.759 -2.946 1.269 H22 3W2 52 3W2 H23 H23 H 0 1 N N N 11.303 -6.791 -25.663 -7.353 0.188 0.047 H23 3W2 53 3W2 H24 H24 H 0 1 N N N 10.193 -8.055 -26.292 -6.763 0.040 -1.626 H24 3W2 54 3W2 H25 H25 H 0 1 N N N 9.989 -6.346 -26.804 -8.015 -1.071 -1.023 H25 3W2 55 # 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 3W2 C30 C27 SING N N 1 3W2 C28 C27 SING N N 2 3W2 C27 C29 SING N N 3 3W2 C27 N25 SING N N 4 3W2 N24 N25 SING Y N 5 3W2 N24 C23 DOUB Y N 6 3W2 N25 C26 SING Y N 7 3W2 O10 C9 DOUB N N 8 3W2 C23 C9 SING N N 9 3W2 C23 C22 SING Y N 10 3W2 C26 C22 DOUB Y N 11 3W2 C9 C8 SING N N 12 3W2 C22 O7 SING N N 13 3W2 C8 C1 SING N N 14 3W2 O7 C1 SING N N 15 3W2 C1 C2 SING N N 16 3W2 C1 C6 SING N N 17 3W2 C2 C3 SING N N 18 3W2 C6 C5 SING N N 19 3W2 C3 N4 SING N N 20 3W2 C5 N4 SING N N 21 3W2 N4 C11 SING N N 22 3W2 C11 C12 SING N N 23 3W2 C11 O13 DOUB N N 24 3W2 C14 C12 DOUB Y N 25 3W2 C14 C18 SING Y N 26 3W2 C12 C16 SING Y N 27 3W2 C18 C19 DOUB Y N 28 3W2 C18 C17 SING Y N 29 3W2 C19 N20 SING Y N 30 3W2 C16 C15 DOUB Y N 31 3W2 C17 C15 SING Y N 32 3W2 C17 N21 DOUB Y N 33 3W2 N20 N21 SING Y N 34 3W2 C6 H1 SING N N 35 3W2 C6 H2 SING N N 36 3W2 C8 H3 SING N N 37 3W2 C8 H4 SING N N 38 3W2 C16 H5 SING N N 39 3W2 C19 H6 SING N N 40 3W2 C26 H7 SING N N 41 3W2 C2 H8 SING N N 42 3W2 C2 H9 SING N N 43 3W2 C3 H10 SING N N 44 3W2 C3 H11 SING N N 45 3W2 C5 H12 SING N N 46 3W2 C5 H13 SING N N 47 3W2 C14 H14 SING N N 48 3W2 C15 H15 SING N N 49 3W2 N20 H16 SING N N 50 3W2 C28 H17 SING N N 51 3W2 C28 H18 SING N N 52 3W2 C28 H19 SING N N 53 3W2 C29 H20 SING N N 54 3W2 C29 H21 SING N N 55 3W2 C29 H22 SING N N 56 3W2 C30 H23 SING N N 57 3W2 C30 H24 SING N N 58 3W2 C30 H25 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 3W2 SMILES ACDLabs 12.01 "O=C4c5nn(cc5OC3(CCN(C(=O)c2ccc1nncc1c2)CC3)C4)C(C)(C)C" 3W2 InChI InChI 1.03 "InChI=1S/C22H25N5O3/c1-21(2,3)27-13-18-19(25-27)17(28)11-22(30-18)6-8-26(9-7-22)20(29)14-4-5-16-15(10-14)12-23-24-16/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,23,24)" 3W2 InChIKey InChI 1.03 MDLAYXJCVDNKAB-UHFFFAOYSA-N 3W2 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)n1cc2OC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c2n1" 3W2 SMILES CACTVS 3.385 "CC(C)(C)n1cc2OC3(CCN(CC3)C(=O)c4ccc5n[nH]cc5c4)CC(=O)c2n1" 3W2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)n1cc2c(n1)C(=O)CC3(O2)CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5" 3W2 SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)n1cc2c(n1)C(=O)CC3(O2)CCN(CC3)C(=O)c4ccc5c(c4)c[nH]n5" # 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 3W2 "SYSTEMATIC NAME" ACDLabs 12.01 "2'-tert-butyl-1-(2H-indazol-5-ylcarbonyl)-2'H-spiro[piperidine-4,5'-pyrano[3,2-c]pyrazol]-7'(6'H)-one" 3W2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-tert-butyl-1'-(2H-indazol-5-ylcarbonyl)spiro[6H-pyrano[3,2-c]pyrazole-5,4'-piperidine]-7-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 3W2 "Create component" 2014-11-24 RCSB 3W2 "Initial release" 2015-01-14 RCSB #