data_9UA
# 
_chem_comp.id                                    9UA 
_chem_comp.name                                  "1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H30 F2 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-09 
_chem_comp.pdbx_modified_date                    2018-03-02 
_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                        496.552 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9UA 
_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        5W0I 
_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 
9UA C14 C1  C 0 1 N N N -0.524 2.196  -7.151 -3.861 4.644  0.426  C14 9UA 1  
9UA C5  C2  C 0 1 N N N 5.537  0.938  -4.450 -4.556 -2.287 0.908  C5  9UA 2  
9UA C6  C3  C 0 1 N N N 4.490  1.730  -5.189 -4.477 -0.775 1.153  C6  9UA 3  
9UA C7  C4  C 0 1 Y N N 3.239  1.783  -4.371 -3.432 -0.188 0.237  C7  9UA 4  
9UA C8  C5  C 0 1 Y N N 3.170  1.497  -3.036 -2.466 -0.908 -0.387 C8  9UA 5  
9UA C9  C6  C 0 1 Y N N 1.827  1.703  -2.675 -1.686 -0.026 -1.140 C9  9UA 6  
9UA C12 C7  C 0 1 N N S 1.652  2.536  -6.175 -4.107 2.221  0.332  C12 9UA 7  
9UA C13 C8  C 0 1 N N N 0.766  1.431  -6.781 -3.240 3.339  0.961  C13 9UA 8  
9UA C1  C9  C 0 1 N N N 6.826  2.167  -1.064 -1.328 -4.183 1.754  C1  9UA 9  
9UA C16 C10 C 0 1 N N N 0.752  3.781  -6.140 -4.747 2.948  -0.878 C16 9UA 10 
9UA C18 C11 C 0 1 N N N 1.477  0.335  -0.636 -0.768 -0.822 -3.316 C18 9UA 11 
9UA C19 C12 C 0 1 N N N 0.197  -0.049 0.115  0.129  -2.047 -3.534 C19 9UA 12 
9UA C2  C13 C 0 1 N N N 6.704  1.848  -2.544 -2.762 -3.718 1.769  C2  9UA 13 
9UA C20 C14 C 0 1 N N N -0.253 1.088  1.032  1.589  -1.626 -3.369 C20 9UA 14 
9UA C21 C15 C 0 1 Y N N -0.334 2.390  0.277  1.781  -0.886 -2.071 C21 9UA 15 
9UA C22 C16 C 0 1 Y N N 0.406  2.576  -0.890 0.716  -0.290 -1.412 C22 9UA 16 
9UA C23 C17 C 0 1 Y N N 0.311  3.813  -1.525 0.925  0.394  -0.218 C23 9UA 17 
9UA C24 C18 C 0 1 Y N N -0.474 4.829  -1.052 2.192  0.481  0.318  C24 9UA 18 
9UA C25 C19 C 0 1 Y N N -1.196 4.660  0.121  3.264  -0.118 -0.340 C25 9UA 19 
9UA C26 C20 C 0 1 Y N N -1.131 3.418  0.766  3.053  -0.800 -1.534 C26 9UA 20 
9UA C27 C21 C 0 1 Y N N -2.101 5.719  0.661  4.631  -0.029 0.234  C27 9UA 21 
9UA C28 C22 C 0 1 Y N N -1.960 7.130  0.741  5.018  -0.427 1.529  C28 9UA 22 
9UA C31 C23 C 0 1 Y N N -3.359 5.462  1.132  5.742  0.447  -0.399 C31 9UA 23 
9UA C32 C24 C 0 1 N N N -5.263 6.791  2.081  8.157  0.757  0.195  C32 9UA 24 
9UA C33 C25 C 0 1 N N N -0.517 6.133  -1.824 2.416  1.223  1.610  C33 9UA 25 
9UA C36 C26 C 0 1 N N N 4.379  1.037  -2.193 -2.313 -2.404 -0.255 C36 9UA 26 
9UA F34 F1  F 0 1 N N N 0.056  5.919  -3.077 3.613  1.943  1.533  F34 9UA 27 
9UA F35 F2  F 0 1 N N N 0.299  7.080  -1.187 1.354  2.107  1.831  F35 9UA 28 
9UA N10 N1  N 0 1 Y N N 1.126  2.079  -3.740 -2.172 1.184  -0.976 N10 9UA 29 
9UA N11 N2  N 0 1 Y N N 2.026  2.150  -4.805 -3.274 1.101  -0.112 N11 9UA 30 
9UA N17 N3  N 0 1 N N N 1.215  1.560  -1.423 -0.582 -0.371 -1.930 N17 9UA 31 
9UA N29 N4  N 0 1 Y N N -3.043 7.661  1.240  6.297  -0.193 1.660  N29 9UA 32 
9UA N30 N5  N 0 1 Y N N -3.932 6.632  1.510  6.774  0.355  0.464  N30 9UA 33 
9UA N4  N6  N 0 1 N N N 5.569  1.293  -3.033 -3.194 -2.838 0.844  N4  9UA 34 
9UA O15 O1  O 0 1 N N N -0.594 3.280  -6.191 -4.995 4.280  -0.378 O15 9UA 35 
9UA O3  O2  O 0 1 N N N 7.655  2.095  -3.288 -3.526 -4.135 2.613  O3  9UA 36 
9UA H1  H1  H 0 1 N N N -0.462 2.589  -8.177 -4.183 5.269  1.259  H1  9UA 37 
9UA H2  H2  H 0 1 N N N -1.403 1.541  -7.062 -3.132 5.180  -0.182 H2  9UA 38 
9UA H3  H3  H 0 1 N N N 5.309  -0.134 -4.546 -5.103 -2.760 1.723  H3  9UA 39 
9UA H4  H4  H 0 1 N N N 6.522  1.145  -4.894 -5.070 -2.478 -0.034 H4  9UA 40 
9UA H5  H5  H 0 1 N N N 4.858  2.752  -5.364 -5.444 -0.320 0.942  H5  9UA 41 
9UA H6  H6  H 0 1 N N N 4.277  1.247  -6.154 -4.200 -0.587 2.190  H6  9UA 42 
9UA H7  H7  H 0 1 N N N 2.537  2.713  -6.804 -4.872 1.882  1.031  H7  9UA 43 
9UA H8  H8  H 0 1 N N N 0.561  0.639  -6.046 -2.204 3.247  0.634  H8  9UA 44 
9UA H9  H9  H 0 1 N N N 1.236  0.990  -7.673 -3.302 3.304  2.048  H9  9UA 45 
9UA H10 H10 H 0 1 N N N 7.816  2.602  -0.863 -0.776 -3.634 0.991  H10 9UA 46 
9UA H11 H11 H 0 1 N N N 6.044  2.886  -0.778 -0.877 -4.003 2.730  H11 9UA 47 
9UA H12 H12 H 0 1 N N N 6.706  1.243  -0.479 -1.295 -5.250 1.530  H12 9UA 48 
9UA H13 H13 H 0 1 N N N 0.955  4.427  -7.007 -4.054 2.977  -1.719 H13 9UA 49 
9UA H14 H14 H 0 1 N N N 0.916  4.349  -5.212 -5.680 2.464  -1.167 H14 9UA 50 
9UA H15 H15 H 0 1 N N N 1.770  -0.483 -1.311 -0.481 -0.027 -4.004 H15 9UA 51 
9UA H16 H16 H 0 1 N N N 2.286  0.524  0.084  -1.810 -1.093 -3.480 H16 9UA 52 
9UA H17 H17 H 0 1 N N N -0.599 -0.262 -0.614 -0.115 -2.814 -2.799 H17 9UA 53 
9UA H18 H18 H 0 1 N N N 0.389  -0.947 0.721  -0.026 -2.440 -4.539 H18 9UA 54 
9UA H19 H19 H 0 1 N N N -1.245 0.848  1.443  2.222  -2.514 -3.373 H19 9UA 55 
9UA H20 H20 H 0 1 N N N 0.469  1.194  1.855  1.873  -0.978 -4.198 H20 9UA 56 
9UA H21 H21 H 0 1 N N N 0.881  3.976  -2.428 0.092  0.858  0.290  H21 9UA 57 
9UA H22 H22 H 0 1 N N N -1.712 3.256  1.662  3.885  -1.264 -2.043 H22 9UA 58 
9UA H23 H23 H 0 1 N N N -1.085 7.683  0.434  4.370  -0.850 2.282  H23 9UA 59 
9UA H24 H24 H 0 1 N N N -3.820 4.487  1.193  5.786  0.827  -1.409 H24 9UA 60 
9UA H25 H25 H 0 1 N N N -5.458 7.858  2.267  8.293  1.801  0.476  H25 9UA 61 
9UA H26 H26 H 0 1 N N N -6.013 6.399  1.378  8.837  0.133  0.775  H26 9UA 62 
9UA H27 H27 H 0 1 N N N -5.324 6.237  3.029  8.371  0.636  -0.867 H27 9UA 63 
9UA H28 H28 H 0 1 N N N -1.556 6.485  -1.907 2.473  0.510  2.433  H28 9UA 64 
9UA H29 H29 H 0 1 N N N 4.437  1.614  -1.258 -2.612 -2.891 -1.184 H29 9UA 65 
9UA H30 H30 H 0 1 N N N 4.298  -0.035 -1.958 -1.278 -2.653 -0.023 H30 9UA 66 
# 
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 
9UA C14 C13 SING N N 1  
9UA C14 O15 SING N N 2  
9UA C13 C12 SING N N 3  
9UA O15 C16 SING N N 4  
9UA C12 C16 SING N N 5  
9UA C12 N11 SING N N 6  
9UA C6  C5  SING N N 7  
9UA C6  C7  SING N N 8  
9UA N11 C7  SING Y N 9  
9UA N11 N10 SING Y N 10 
9UA C5  N4  SING N N 11 
9UA C7  C8  DOUB Y N 12 
9UA N10 C9  DOUB Y N 13 
9UA O3  C2  DOUB N N 14 
9UA F34 C33 SING N N 15 
9UA C8  C9  SING Y N 16 
9UA C8  C36 SING N N 17 
9UA N4  C2  SING N N 18 
9UA N4  C36 SING N N 19 
9UA C9  N17 SING N N 20 
9UA C2  C1  SING N N 21 
9UA C33 F35 SING N N 22 
9UA C33 C24 SING N N 23 
9UA C23 C24 DOUB Y N 24 
9UA C23 C22 SING Y N 25 
9UA N17 C22 SING N N 26 
9UA N17 C18 SING N N 27 
9UA C24 C25 SING Y N 28 
9UA C22 C21 DOUB Y N 29 
9UA C18 C19 SING N N 30 
9UA C19 C20 SING N N 31 
9UA C25 C27 SING N N 32 
9UA C25 C26 DOUB Y N 33 
9UA C21 C26 SING Y N 34 
9UA C21 C20 SING N N 35 
9UA C27 C28 SING Y N 36 
9UA C27 C31 DOUB Y N 37 
9UA C28 N29 DOUB Y N 38 
9UA C31 N30 SING Y N 39 
9UA N29 N30 SING Y N 40 
9UA N30 C32 SING N N 41 
9UA C14 H1  SING N N 42 
9UA C14 H2  SING N N 43 
9UA C5  H3  SING N N 44 
9UA C5  H4  SING N N 45 
9UA C6  H5  SING N N 46 
9UA C6  H6  SING N N 47 
9UA C12 H7  SING N N 48 
9UA C13 H8  SING N N 49 
9UA C13 H9  SING N N 50 
9UA C1  H10 SING N N 51 
9UA C1  H11 SING N N 52 
9UA C1  H12 SING N N 53 
9UA C16 H13 SING N N 54 
9UA C16 H14 SING N N 55 
9UA C18 H15 SING N N 56 
9UA C18 H16 SING N N 57 
9UA C19 H17 SING N N 58 
9UA C19 H18 SING N N 59 
9UA C20 H19 SING N N 60 
9UA C20 H20 SING N N 61 
9UA C23 H21 SING N N 62 
9UA C26 H22 SING N N 63 
9UA C28 H23 SING N N 64 
9UA C31 H24 SING N N 65 
9UA C32 H25 SING N N 66 
9UA C32 H26 SING N N 67 
9UA C32 H27 SING N N 68 
9UA C33 H28 SING N N 69 
9UA C36 H29 SING N N 70 
9UA C36 H30 SING N N 71 
# 
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 
9UA SMILES           ACDLabs              12.01 "C1CC(CO1)n6c2CCN(C(C)=O)Cc2c(N4CCCc3cc(c(cc34)C(F)F)c5cnn(c5)C)n6"                                                                                                                      
9UA InChI            InChI                1.03  "InChI=1S/C26H30F2N6O2/c1-16(35)32-8-5-23-22(14-32)26(30-34(23)19-6-9-36-15-19)33-7-3-4-17-10-20(18-12-29-31(2)13-18)21(25(27)28)11-24(17)33/h10-13,19,25H,3-9,14-15H2,1-2H3/t19-/m0/s1" 
9UA InChIKey         InChI                1.03  FLTYKXCCCAPRLV-IBGZPJMESA-N                                                                                                                                                              
9UA SMILES_CANONICAL CACTVS               3.385 "Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn([C@H]5CCOC5)c6CCN(Cc46)C(C)=O"                                                                                                                      
9UA SMILES           CACTVS               3.385 "Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn([CH]5CCOC5)c6CCN(Cc46)C(C)=O"                                                                                                                       
9UA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1"                                                                                                                    
9UA SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCc2c(c(nn2C3CCOC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1"                                                                                                                        
# 
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 
9UA "SYSTEMATIC NAME" ACDLabs              12.01 "1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one"  
9UA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[3-[7-[bis(fluoranyl)methyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9UA "Create component" 2017-06-09 RCSB 
9UA "Initial release"  2018-03-07 RCSB 
# 
