data_GQ5
# 
_chem_comp.id                                    GQ5 
_chem_comp.name                                  "1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-10-02 
_chem_comp.pdbx_modified_date                    2018-10-12 
_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                        388.466 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GQ5 
_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        6HT1 
_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 
GQ5 C7  C1  C 0 1 Y N N -14.709 3.753  49.689 -2.046 0.215  0.496  C7  GQ5 1  
GQ5 C9  C2  C 0 1 Y N N -15.185 1.441  50.165 0.227  -0.232 -0.118 C9  GQ5 2  
GQ5 N1  N1  N 0 1 Y N N -14.349 5.089  49.860 -3.213 0.815  0.927  N1  GQ5 3  
GQ5 C2  C3  C 0 1 N N N -11.186 8.386  46.575 -8.764 0.102  -0.401 C2  GQ5 4  
GQ5 N2  N2  N 0 1 N N N -15.286 0.355  51.066 1.552  0.195  -0.257 N2  GQ5 5  
GQ5 C10 C4  C 0 1 N N N -15.124 0.372  52.414 2.565  -0.661 -0.020 C10 GQ5 6  
GQ5 C4  C5  C 0 1 N N N -12.560 6.407  46.559 -6.541 -0.653 -0.915 C4  GQ5 7  
GQ5 N3  N3  N 0 1 Y N N -16.351 -5.273 54.154 8.535  -0.322 0.163  N3  GQ5 8  
GQ5 N5  N4  N 0 1 Y N N -14.925 4.759  47.734 -3.724 -1.236 0.385  N5  GQ5 9  
GQ5 C6  C6  C 0 1 Y N N -14.487 5.635  48.666 -4.203 -0.115 0.839  C6  GQ5 10 
GQ5 O   O1  O 0 1 N N N -15.056 1.405  53.077 2.329  -1.827 0.233  O   GQ5 11 
GQ5 C11 C7  C 0 1 Y N N -15.143 -0.961 53.085 3.962  -0.184 -0.068 C11 GQ5 12 
GQ5 C18 C8  C 0 1 Y N N -14.289 -1.183 54.170 4.232  1.161  -0.361 C18 GQ5 13 
GQ5 C17 C9  C 0 1 Y N N -14.276 -2.401 54.836 5.514  1.618  -0.409 C17 GQ5 14 
GQ5 C16 C10 C 0 1 Y N N -15.149 -3.388 54.415 6.578  0.748  -0.166 C16 GQ5 15 
GQ5 N4  N5  N 0 1 Y N N -15.339 -4.662 54.837 7.937  0.905  -0.141 N4  GQ5 16 
GQ5 C15 C11 C 0 1 N N N -14.557 -5.411 55.804 8.652  2.158  -0.394 C15 GQ5 17 
GQ5 C14 C12 C 0 1 Y N N -16.779 -4.394 53.273 7.624  -1.236 0.330  C14 GQ5 18 
GQ5 C13 C13 C 0 1 Y N N -16.051 -3.175 53.363 6.321  -0.606 0.130  C13 GQ5 19 
GQ5 C12 C14 C 0 1 Y N N -16.025 -1.965 52.674 5.005  -1.069 0.177  C12 GQ5 20 
GQ5 C8  C15 C 0 1 Y N N -14.751 2.698  50.597 -0.734 0.644  0.359  C8  GQ5 21 
GQ5 C19 C16 C 0 1 Y N N -15.583 1.248  48.834 -0.120 -1.538 -0.459 C19 GQ5 22 
GQ5 C20 C17 C 0 1 Y N N -15.539 2.297  47.923 -1.406 -1.974 -0.320 C20 GQ5 23 
GQ5 C21 C18 C 0 1 Y N N -15.088 3.539  48.367 -2.391 -1.105 0.157  C21 GQ5 24 
GQ5 C5  C19 C 0 1 N N N -14.144 7.051  48.331 -5.645 0.122  1.206  C5  GQ5 25 
GQ5 N   N6  N 0 1 N N N -12.780 7.185  47.797 -6.401 0.497  0.004  N   GQ5 26 
GQ5 C1  C20 C 0 1 N N S -12.426 8.585  47.436 -7.748 0.982  0.356  C1  GQ5 27 
GQ5 C   C21 C 0 1 N N N -12.190 9.470  48.641 -7.904 2.443  -0.071 C   GQ5 28 
GQ5 C3  C22 C 0 1 N N N -11.623 7.269  45.690 -7.927 -0.463 -1.579 C3  GQ5 29 
GQ5 H1  H1  H 0 1 N N N -14.051 5.536  50.703 -3.308 1.730  1.237  H1  GQ5 30 
GQ5 H2  H2  H 0 1 N N N -10.315 8.101  47.183 -9.126 -0.705 0.236  H2  GQ5 31 
GQ5 H3  H3  H 0 1 N N N -10.949 9.290  45.995 -9.596 0.703  -0.769 H3  GQ5 32 
GQ5 H4  H4  H 0 1 N N N -15.503 -0.533 50.661 1.741  1.108  -0.525 H4  GQ5 33 
GQ5 H5  H5  H 0 1 N N N -13.514 6.234  46.040 -5.753 -0.635 -1.668 H5  GQ5 34 
GQ5 H6  H6  H 0 1 N N N -12.088 5.441  46.791 -6.510 -1.589 -0.358 H6  GQ5 35 
GQ5 H8  H8  H 0 1 N N N -13.628 -0.393 54.495 3.415  1.842  -0.551 H8  GQ5 36 
GQ5 H9  H9  H 0 1 N N N -13.602 -2.574 55.662 5.708  2.656  -0.635 H9  GQ5 37 
GQ5 H10 H10 H 0 1 N N N -14.924 -6.447 55.849 8.873  2.243  -1.458 H10 GQ5 38 
GQ5 H11 H11 H 0 1 N N N -13.500 -5.409 55.500 8.031  2.999  -0.084 H11 GQ5 39 
GQ5 H12 H12 H 0 1 N N N -14.655 -4.944 56.795 9.583  2.166  0.173  H12 GQ5 40 
GQ5 H13 H13 H 0 1 N N N -17.580 -4.575 52.572 7.799  -2.274 0.572  H13 GQ5 41 
GQ5 H14 H14 H 0 1 N N N -16.680 -1.804 51.830 4.799  -2.105 0.403  H14 GQ5 42 
GQ5 H15 H15 H 0 1 N N N -14.452 2.849  51.624 -0.463 1.656  0.622  H15 GQ5 43 
GQ5 H16 H16 H 0 1 N N N -15.927 0.275  48.514 0.637  -2.213 -0.830 H16 GQ5 44 
GQ5 H17 H17 H 0 1 N N N -15.846 2.153  46.898 -1.666 -2.987 -0.590 H17 GQ5 45 
GQ5 H18 H18 H 0 1 N N N -14.228 7.660  49.243 -6.066 -0.789 1.631  H18 GQ5 46 
GQ5 H19 H19 H 0 1 N N N -14.856 7.418  47.578 -5.706 0.927  1.939  H19 GQ5 47 
GQ5 H21 H21 H 0 1 N N N -13.226 9.020  46.819 -7.906 0.890  1.431  H21 GQ5 48 
GQ5 H22 H22 H 0 1 N N N -13.124 9.568  49.213 -8.906 2.790  0.180  H22 GQ5 49 
GQ5 H23 H23 H 0 1 N N N -11.415 9.021  49.279 -7.166 3.055  0.448  H23 GQ5 50 
GQ5 H24 H24 H 0 1 N N N -11.859 10.464 48.306 -7.750 2.525  -1.147 H24 GQ5 51 
GQ5 H25 H25 H 0 1 N N N -10.756 6.680  45.356 -8.330 -1.416 -1.922 H25 GQ5 52 
GQ5 H26 H26 H 0 1 N N N -12.161 7.659  44.813 -7.872 0.254  -2.398 H26 GQ5 53 
# 
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 
GQ5 C3  C4  SING N N 1  
GQ5 C3  C2  SING N N 2  
GQ5 C4  N   SING N N 3  
GQ5 C2  C1  SING N N 4  
GQ5 C1  N   SING N N 5  
GQ5 C1  C   SING N N 6  
GQ5 N5  C21 SING Y N 7  
GQ5 N5  C6  DOUB Y N 8  
GQ5 N   C5  SING N N 9  
GQ5 C20 C21 DOUB Y N 10 
GQ5 C20 C19 SING Y N 11 
GQ5 C5  C6  SING N N 12 
GQ5 C21 C7  SING Y N 13 
GQ5 C6  N1  SING Y N 14 
GQ5 C19 C9  DOUB Y N 15 
GQ5 C7  N1  SING Y N 16 
GQ5 C7  C8  DOUB Y N 17 
GQ5 C9  C8  SING Y N 18 
GQ5 C9  N2  SING N N 19 
GQ5 N2  C10 SING N N 20 
GQ5 C10 O   DOUB N N 21 
GQ5 C10 C11 SING N N 22 
GQ5 C12 C11 DOUB Y N 23 
GQ5 C12 C13 SING Y N 24 
GQ5 C11 C18 SING Y N 25 
GQ5 C14 C13 SING Y N 26 
GQ5 C14 N3  DOUB Y N 27 
GQ5 C13 C16 DOUB Y N 28 
GQ5 N3  N4  SING Y N 29 
GQ5 C18 C17 DOUB Y N 30 
GQ5 C16 C17 SING Y N 31 
GQ5 C16 N4  SING Y N 32 
GQ5 N4  C15 SING N N 33 
GQ5 N1  H1  SING N N 34 
GQ5 C2  H2  SING N N 35 
GQ5 C2  H3  SING N N 36 
GQ5 N2  H4  SING N N 37 
GQ5 C4  H5  SING N N 38 
GQ5 C4  H6  SING N N 39 
GQ5 C18 H8  SING N N 40 
GQ5 C17 H9  SING N N 41 
GQ5 C15 H10 SING N N 42 
GQ5 C15 H11 SING N N 43 
GQ5 C15 H12 SING N N 44 
GQ5 C14 H13 SING N N 45 
GQ5 C12 H14 SING N N 46 
GQ5 C8  H15 SING N N 47 
GQ5 C19 H16 SING N N 48 
GQ5 C20 H17 SING N N 49 
GQ5 C5  H18 SING N N 50 
GQ5 C5  H19 SING N N 51 
GQ5 C1  H21 SING N N 52 
GQ5 C   H22 SING N N 53 
GQ5 C   H23 SING N N 54 
GQ5 C   H24 SING N N 55 
GQ5 C3  H25 SING N N 56 
GQ5 C3  H26 SING N N 57 
# 
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 
GQ5 InChI            InChI                1.03  "InChI=1S/C22H24N6O/c1-14-4-3-9-28(14)13-21-25-18-7-6-17(11-19(18)26-21)24-22(29)15-5-8-20-16(10-15)12-23-27(20)2/h5-8,10-12,14H,3-4,9,13H2,1-2H3,(H,24,29)(H,25,26)/t14-/m0/s1" 
GQ5 InChIKey         InChI                1.03  QGNDVASWIHEXCL-AWEZNQCLSA-N                                                                                                                                                      
GQ5 SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(C)ncc5c4)ccc3n2"                                                                                                                          
GQ5 SMILES           CACTVS               3.385 "C[CH]1CCCN1Cc2[nH]c3cc(NC(=O)c4ccc5n(C)ncc5c4)ccc3n2"                                                                                                                           
GQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C"                                                                                                                          
GQ5 SMILES           "OpenEye OEToolkits" 2.0.6 "CC1CCCN1Cc2[nH]c3cc(ccc3n2)NC(=O)c4ccc5c(c4)cnn5C"                                                                                                                              
# 
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 
GQ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GQ5 "Create component" 2018-10-02 EBI  
GQ5 "Initial release"  2018-10-17 RCSB 
# 
