data_9M2
# 
_chem_comp.id                                    9M2 
_chem_comp.name                                  "1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H28 F N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-06 
_chem_comp.pdbx_modified_date                    2018-05-11 
_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                        421.510 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9M2 
_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        5O6H 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9M2 C12 C1  C 0 1 Y N N -21.156 6.139  -23.234 0.765  3.959  0.338  C12 9M2 1  
9M2 C8  C2  C 0 1 Y N N -19.282 6.322  -19.347 2.782  0.120  -0.085 C8  9M2 2  
9M2 C9  C3  C 0 1 Y N N -19.129 6.433  -17.938 3.531  -1.062 0.088  C9  9M2 3  
9M2 C10 C4  C 0 1 Y N N -20.149 5.087  -21.239 0.866  1.565  0.498  C10 9M2 4  
9M2 C11 C5  C 0 1 Y N N -20.809 6.173  -21.893 1.502  2.805  0.507  C11 9M2 5  
9M2 C7  C6  C 0 1 Y N N -19.878 5.126  -19.814 1.654  0.323  0.680  C7  9M2 6  
9M2 C6  C7  C 0 1 Y N N -20.266 4.135  -18.867 1.236  -0.626 1.632  C6  9M2 7  
9M2 N1  N1  N 0 1 Y N N -18.629 7.136  -15.845 4.927  -2.764 0.087  N1  9M2 8  
9M2 C5  C8  C 0 1 Y N N -20.133 4.264  -17.466 1.919  -1.776 1.837  C5  9M2 9  
9M2 C4  C9  C 0 1 Y N N -19.537 5.447  -17.020 3.081  -2.050 1.081  C4  9M2 10 
9M2 F   F1  F 0 1 N N N -21.239 4.895  -25.259 -1.323 5.024  -0.003 F   9M2 11 
9M2 C13 C10 C 0 1 Y N N -20.892 4.969  -23.920 -0.608 3.890  0.163  C13 9M2 12 
9M2 C14 C11 C 0 1 Y N N -20.210 3.851  -23.386 -1.250 2.664  0.158  C14 9M2 13 
9M2 C15 C12 C 0 1 Y N N -19.852 3.904  -22.053 -0.520 1.498  0.327  C15 9M2 14 
9M2 N2  N2  N 0 1 Y N N -19.219 5.885  -15.761 3.946  -3.047 1.044  N2  9M2 15 
9M2 C3  C13 C 0 1 Y N N -18.558 7.536  -17.077 4.680  -1.578 -0.485 C3  9M2 16 
9M2 C2  C14 C 0 1 N N N -17.819 8.799  -17.430 5.506  -0.922 -1.560 C2  9M2 17 
9M2 N   N3  N 0 1 N N N -18.721 9.988  -17.564 6.377  0.096  -0.957 N   9M2 18 
9M2 C1  C15 C 0 1 N N N -19.250 10.313 -16.167 7.377  -0.522 -0.076 C1  9M2 19 
9M2 C   C16 C 0 1 N N N -19.834 9.833  -18.510 7.022  0.917  -1.990 C   9M2 20 
9M2 O   O1  O 0 1 N N N -19.205 2.900  -21.415 -1.149 0.294  0.322  O   9M2 21 
9M2 C16 C17 C 0 1 N N N -18.772 1.793  -22.314 -2.566 0.302  0.137  C16 9M2 22 
9M2 C17 C18 C 0 1 N N N -18.056 0.668  -21.500 -3.092 -1.134 0.160  C17 9M2 23 
9M2 C18 C19 C 0 1 Y N N -16.668 0.982  -21.126 -4.586 -1.125 -0.036 C18 9M2 24 
9M2 C22 C20 C 0 1 Y N N -15.370 0.945  -21.863 -5.548 -1.043 0.976  C22 9M2 25 
9M2 C23 C21 C 0 1 N N N -15.162 0.543  -23.289 -5.269 -0.948 2.454  C23 9M2 26 
9M2 N4  N4  N 0 1 Y N N -14.317 1.323  -21.173 -6.731 -1.063 0.419  N4  9M2 27 
9M2 N3  N5  N 0 1 Y N N -14.957 1.529  -19.946 -6.559 -1.158 -0.968 N3  9M2 28 
9M2 C21 C22 C 0 1 N N N -13.999 1.951  -18.931 -7.629 -1.209 -1.968 C21 9M2 29 
9M2 C19 C23 C 0 1 Y N N -16.279 1.380  -19.775 -5.234 -1.190 -1.222 C19 9M2 30 
9M2 C20 C24 C 0 1 N N N -17.044 1.837  -18.573 -4.591 -1.284 -2.582 C20 9M2 31 
9M2 H1  H1  H 0 1 N N N -21.612 6.988  -23.721 1.259  4.919  0.345  H1  9M2 32 
9M2 H2  H2  H 0 1 N N N -18.963 7.103  -20.021 3.091  0.860  -0.808 H2  9M2 33 
9M2 H3  H3  H 0 1 N N N -21.047 7.056  -21.319 2.572  2.862  0.647  H3  9M2 34 
9M2 H4  H4  H 0 1 N N N -20.693 3.219  -19.247 0.347  -0.431 2.213  H4  9M2 35 
9M2 H5  H5  H 0 1 N N N -18.301 7.661  -15.060 5.676  -3.341 -0.129 H5  9M2 36 
9M2 H6  H6  H 0 1 N N N -20.470 3.498  -16.784 1.574  -2.486 2.574  H6  9M2 37 
9M2 H7  H7  H 0 1 N N N -19.978 2.990  -23.996 -2.320 2.615  0.022  H7  9M2 38 
9M2 H8  H8  H 0 1 N N N -17.298 8.645  -18.387 6.118  -1.674 -2.058 H8  9M2 39 
9M2 H9  H9  H 0 1 N N N -17.082 9.006  -16.640 4.847  -0.450 -2.289 H9  9M2 40 
9M2 H11 H11 H 0 1 N N N -18.405 10.426 -15.472 7.993  -1.212 -0.653 H11 9M2 41 
9M2 H12 H12 H 0 1 N N N -19.824 11.251 -16.201 8.008  0.253  0.358  H12 9M2 42 
9M2 H13 H13 H 0 1 N N N -19.902 9.496  -15.823 6.871  -1.067 0.721  H13 9M2 43 
9M2 H14 H14 H 0 1 N N N -20.429 10.758 -18.531 6.258  1.419  -2.584 H14 9M2 44 
9M2 H15 H15 H 0 1 N N N -19.435 9.631  -19.515 7.661  1.662  -1.516 H15 9M2 45 
9M2 H16 H16 H 0 1 N N N -20.471 8.994  -18.192 7.625  0.280  -2.636 H16 9M2 46 
9M2 H17 H17 H 0 1 N N N -18.077 2.191  -23.068 -3.034 0.873  0.938  H17 9M2 47 
9M2 H18 H18 H 0 1 N N N -19.654 1.370  -22.816 -2.804 0.761  -0.823 H18 9M2 48 
9M2 H19 H19 H 0 1 N N N -18.630 0.491  -20.578 -2.624 -1.705 -0.642 H19 9M2 49 
9M2 H20 H20 H 0 1 N N N -18.050 -0.248 -22.109 -2.853 -1.593 1.119  H20 9M2 50 
9M2 H21 H21 H 0 1 N N N -14.096 0.635  -23.545 -5.217 -1.950 2.880  H21 9M2 51 
9M2 H22 H22 H 0 1 N N N -15.484 -0.500 -23.426 -4.320 -0.436 2.613  H22 9M2 52 
9M2 H23 H23 H 0 1 N N N -15.754 1.199  -23.945 -6.069 -0.389 2.940  H23 9M2 53 
9M2 H24 H24 H 0 1 N N N -12.994 2.007  -19.375 -7.879 -0.197 -2.284 H24 9M2 54 
9M2 H25 H25 H 0 1 N N N -14.285 2.941  -18.546 -7.294 -1.787 -2.829 H25 9M2 55 
9M2 H26 H26 H 0 1 N N N -13.995 1.224  -18.106 -8.510 -1.683 -1.533 H26 9M2 56 
9M2 H27 H27 H 0 1 N N N -17.176 0.994  -17.879 -4.451 -2.332 -2.846 H27 9M2 57 
9M2 H28 H28 H 0 1 N N N -16.489 2.642  -18.070 -5.234 -0.805 -3.321 H28 9M2 58 
9M2 H29 H29 H 0 1 N N N -18.030 2.212  -18.886 -3.624 -0.781 -2.562 H29 9M2 59 
# 
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 
9M2 F   C13 SING N N 1  
9M2 C13 C14 DOUB Y N 2  
9M2 C13 C12 SING Y N 3  
9M2 C14 C15 SING Y N 4  
9M2 C23 C22 SING N N 5  
9M2 C12 C11 DOUB Y N 6  
9M2 C16 C17 SING N N 7  
9M2 C16 O   SING N N 8  
9M2 C15 O   SING N N 9  
9M2 C15 C10 DOUB Y N 10 
9M2 C11 C10 SING Y N 11 
9M2 C22 N4  DOUB Y N 12 
9M2 C22 C18 SING Y N 13 
9M2 C17 C18 SING N N 14 
9M2 C10 C7  SING N N 15 
9M2 N4  N3  SING Y N 16 
9M2 C18 C19 DOUB Y N 17 
9M2 N3  C19 SING Y N 18 
9M2 N3  C21 SING N N 19 
9M2 C7  C8  DOUB Y N 20 
9M2 C7  C6  SING Y N 21 
9M2 C19 C20 SING N N 22 
9M2 C8  C9  SING Y N 23 
9M2 C6  C5  DOUB Y N 24 
9M2 C   N   SING N N 25 
9M2 C9  C3  DOUB Y N 26 
9M2 C9  C4  SING Y N 27 
9M2 N   C2  SING N N 28 
9M2 N   C1  SING N N 29 
9M2 C5  C4  SING Y N 30 
9M2 C2  C3  SING N N 31 
9M2 C3  N1  SING Y N 32 
9M2 C4  N2  DOUB Y N 33 
9M2 N1  N2  SING Y N 34 
9M2 C12 H1  SING N N 35 
9M2 C8  H2  SING N N 36 
9M2 C11 H3  SING N N 37 
9M2 C6  H4  SING N N 38 
9M2 N1  H5  SING N N 39 
9M2 C5  H6  SING N N 40 
9M2 C14 H7  SING N N 41 
9M2 C2  H8  SING N N 42 
9M2 C2  H9  SING N N 43 
9M2 C1  H11 SING N N 44 
9M2 C1  H12 SING N N 45 
9M2 C1  H13 SING N N 46 
9M2 C   H14 SING N N 47 
9M2 C   H15 SING N N 48 
9M2 C   H16 SING N N 49 
9M2 C16 H17 SING N N 50 
9M2 C16 H18 SING N N 51 
9M2 C17 H19 SING N N 52 
9M2 C17 H20 SING N N 53 
9M2 C23 H21 SING N N 54 
9M2 C23 H22 SING N N 55 
9M2 C23 H23 SING N N 56 
9M2 C21 H24 SING N N 57 
9M2 C21 H25 SING N N 58 
9M2 C21 H26 SING N N 59 
9M2 C20 H27 SING N N 60 
9M2 C20 H28 SING N N 61 
9M2 C20 H29 SING N N 62 
# 
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 
9M2 InChI            InChI                1.03  "InChI=1S/C24H28FN5O/c1-15-19(16(2)30(5)28-15)10-11-31-24-13-18(25)7-8-20(24)17-6-9-22-21(12-17)23(27-26-22)14-29(3)4/h6-9,12-13H,10-11,14H2,1-5H3,(H,26,27)" 
9M2 InChIKey         InChI                1.03  CGEINWMYWNHNPM-UHFFFAOYSA-N                                                                                                                                   
9M2 SMILES_CANONICAL CACTVS               3.385 "CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C"                                                                                                        
9M2 SMILES           CACTVS               3.385 "CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C"                                                                                                        
9M2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c([nH]n4)CN(C)C)F"                                                                                                    
9M2 SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c([nH]n4)CN(C)C)F"                                                                                                    
# 
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 
9M2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9M2 "Create component" 2017-06-06 EBI  
9M2 "Initial release"  2018-05-16 RCSB 
# 
