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 
# 
