data_3QW
# 
_chem_comp.id                                    3QW 
_chem_comp.name                                  "N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-10-09 
_chem_comp.pdbx_modified_date                    2014-11-21 
_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                        432.521 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3QW 
_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        4RJ4 
_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 
3QW C14 C14 C 0 1 Y N N -50.120 -0.474 -16.732 5.816  -2.864 0.418  C14 3QW 1  
3QW C5  C5  C 0 1 Y N N -52.484 0.551  -20.786 2.572  0.611  0.063  C5  3QW 2  
3QW C6  C6  C 0 1 Y N N -53.129 0.739  -22.018 1.786  1.758  0.097  C6  3QW 3  
3QW C11 C11 C 0 1 Y N N -52.073 0.969  -18.548 2.981  -1.651 0.039  C11 3QW 4  
3QW C7  C7  C 0 1 Y N N -54.152 1.679  -22.128 0.408  1.624  0.137  C7  3QW 5  
3QW C9  C9  C 0 1 Y N N -53.939 2.272  -19.882 0.529  -0.688 0.119  C9  3QW 6  
3QW C10 C10 C 0 1 Y N N -52.909 1.345  -19.687 1.922  -0.643 0.076  C10 3QW 7  
3QW C12 C12 C 0 1 Y N N -51.217 0.006  -18.977 4.160  -0.983 0.007  C12 3QW 8  
3QW C13 C13 C 0 1 Y N N -50.159 -0.565 -18.095 5.497  -1.615 -0.037 C13 3QW 9  
3QW C3  C3  C 0 1 N N N -49.799 -0.598 -22.198 4.866  2.190  -1.320 C3  3QW 10 
3QW C1  C1  C 0 1 N N N -51.603 -2.343 -21.770 4.754  2.367  1.170  C1  3QW 11 
3QW C2  C2  C 0 1 N N N -50.719 -1.245 -21.163 4.959  1.410  -0.006 C2  3QW 12 
3QW N4  N4  N 0 1 Y N N -51.454 -0.259 -20.334 3.923  0.374  0.021  N4  3QW 13 
3QW N8  N8  N 0 1 Y N N -54.519 2.398  -21.066 -0.170 0.429  0.144  N8  3QW 14 
3QW N15 N15 N 0 1 Y N N -48.971 -1.044 -16.305 7.132  -3.055 0.194  N15 3QW 15 
3QW N17 N17 N 0 1 Y N N -48.255 -1.491 -17.422 7.644  -1.906 -0.419 N17 3QW 16 
3QW C18 C18 C 0 1 Y N N -48.946 -1.183 -18.489 6.676  -1.039 -0.554 C18 3QW 17 
3QW N19 N19 N 0 1 N N N -54.811 1.951  -23.335 -0.389 2.768  0.172  N19 3QW 18 
3QW C20 C20 C 0 1 Y N N -54.928 1.136  -24.464 -1.769 2.654  0.098  C20 3QW 19 
3QW C21 C21 C 0 1 Y N N -56.084 1.247  -25.263 -2.582 3.780  0.245  C21 3QW 20 
3QW C22 C22 C 0 1 Y N N -56.198 0.436  -26.385 -3.951 3.619  0.163  C22 3QW 21 
3QW N23 N23 N 0 1 Y N N -55.214 -0.416 -26.668 -4.451 2.411  -0.050 N23 3QW 22 
3QW C24 C24 C 0 1 Y N N -54.117 -0.518 -25.898 -3.655 1.360  -0.186 C24 3QW 23 
3QW N25 N25 N 0 1 Y N N -53.981 0.256  -24.818 -2.338 1.472  -0.120 N25 3QW 24 
3QW N26 N26 N 0 1 N N N -53.106 -1.427 -26.228 -4.216 0.114  -0.407 N26 3QW 25 
3QW C27 C27 C 0 1 N N N -52.815 -1.436 -27.689 -3.770 -0.852 0.605  C27 3QW 26 
3QW C28 C28 C 0 1 N N N -51.721 -2.432 -28.065 -4.291 -2.246 0.247  C28 3QW 27 
3QW C29 C29 C 0 1 N N N -50.450 -2.109 -27.260 -5.820 -2.214 0.183  C29 3QW 28 
3QW C30 C30 C 0 1 N N N -50.764 -2.198 -25.749 -6.259 -1.166 -0.844 C30 3QW 29 
3QW C31 C31 C 0 1 N N N -51.917 -1.269 -25.350 -5.681 0.197  -0.454 C31 3QW 30 
3QW O32 O32 O 0 1 N N N -49.467 -3.091 -27.615 -6.309 -3.499 -0.206 O32 3QW 31 
3QW C33 C33 C 0 1 N N N -48.100 -2.724 -27.421 -7.599 -3.814 0.322  C33 3QW 32 
3QW H1  H1  H 0 1 N N N -50.876 -0.025 -16.105 5.138  -3.567 0.878  H1  3QW 33 
3QW H2  H2  H 0 1 N N N -52.834 0.157  -22.878 2.243  2.737  0.094  H2  3QW 34 
3QW H3  H3  H 0 1 N N N -52.126 1.381  -17.551 2.849  -2.722 0.038  H3  3QW 35 
3QW H4  H4  H 0 1 N N N -54.264 2.891  -19.059 0.022  -1.641 0.130  H4  3QW 36 
3QW H5  H5  H 0 1 N N N -49.190 0.179  -21.713 5.637  2.960  -1.340 H5  3QW 37 
3QW H6  H6  H 0 1 N N N -49.139 -1.364 -22.632 5.012  1.508  -2.158 H6  3QW 38 
3QW H7  H7  H 0 1 N N N -50.406 -0.143 -22.995 3.884  2.656  -1.397 H7  3QW 39 
3QW H8  H8  H 0 1 N N N -52.243 -2.774 -20.986 3.772  2.833  1.093  H8  3QW 40 
3QW H9  H9  H 0 1 N N N -52.233 -1.911 -22.561 4.820  1.811  2.106  H9  3QW 41 
3QW H10 H10 H 0 1 N N N -50.966 -3.131 -22.198 5.525  3.137  1.150  H10 3QW 42 
3QW H11 H11 H 0 1 N N N -50.046 -1.771 -20.470 5.941  0.944  0.071  H11 3QW 43 
3QW H12 H12 H 0 1 N N N -48.681 -1.132 -15.352 7.636  -3.853 0.418  H12 3QW 44 
3QW H13 H13 H 0 1 N N N -48.641 -1.370 -19.508 6.761  -0.055 -0.991 H13 3QW 45 
3QW H14 H14 H 0 1 N N N -55.255 2.845  -23.396 0.022  3.643  0.249  H14 3QW 46 
3QW H15 H15 H 0 1 N N N -56.865 1.948  -25.008 -2.149 4.754  0.419  H15 3QW 47 
3QW H16 H16 H 0 1 N N N -57.071 0.495  -27.018 -4.608 4.470  0.273  H16 3QW 48 
3QW H17 H17 H 0 1 N N N -52.492 -0.428 -27.990 -2.681 -0.868 0.637  H17 3QW 49 
3QW H18 H18 H 0 1 N N N -53.735 -1.703 -28.230 -4.158 -0.559 1.581  H18 3QW 50 
3QW H19 H19 H 0 1 N N N -52.056 -3.453 -27.831 -3.892 -2.545 -0.723 H19 3QW 51 
3QW H20 H20 H 0 1 N N N -51.506 -2.354 -29.141 -3.973 -2.959 1.007  H20 3QW 52 
3QW H21 H21 H 0 1 N N N -50.104 -1.094 -27.505 -6.220 -1.952 1.163  H21 3QW 53 
3QW H22 H22 H 0 1 N N N -51.040 -3.234 -25.503 -5.891 -1.448 -1.831 H22 3QW 54 
3QW H23 H23 H 0 1 N N N -49.866 -1.914 -25.182 -7.347 -1.108 -0.863 H23 3QW 55 
3QW H24 H24 H 0 1 N N N -51.568 -0.228 -25.412 -6.060 0.484  0.527  H24 3QW 56 
3QW H25 H25 H 0 1 N N N -52.211 -1.496 -24.315 -5.980 0.942  -1.191 H25 3QW 57 
3QW H26 H26 H 0 1 N N N -47.449 -3.556 -27.728 -7.899 -4.805 -0.020 H26 3QW 58 
3QW H27 H27 H 0 1 N N N -47.870 -1.835 -28.027 -7.558 -3.802 1.411  H27 3QW 59 
3QW H28 H28 H 0 1 N N N -47.929 -2.498 -26.358 -8.323 -3.076 -0.023 H28 3QW 60 
# 
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 
3QW C28 C27 SING N N 1  
3QW C28 C29 SING N N 2  
3QW C27 N26 SING N N 3  
3QW O32 C33 SING N N 4  
3QW O32 C29 SING N N 5  
3QW C29 C30 SING N N 6  
3QW N23 C22 DOUB Y N 7  
3QW N23 C24 SING Y N 8  
3QW C22 C21 SING Y N 9  
3QW N26 C24 SING N N 10 
3QW N26 C31 SING N N 11 
3QW C24 N25 DOUB Y N 12 
3QW C30 C31 SING N N 13 
3QW C21 C20 DOUB Y N 14 
3QW N25 C20 SING Y N 15 
3QW C20 N19 SING N N 16 
3QW N19 C7  SING N N 17 
3QW C3  C2  SING N N 18 
3QW C7  C6  DOUB Y N 19 
3QW C7  N8  SING Y N 20 
3QW C6  C5  SING Y N 21 
3QW C1  C2  SING N N 22 
3QW C2  N4  SING N N 23 
3QW N8  C9  DOUB Y N 24 
3QW C5  N4  SING Y N 25 
3QW C5  C10 DOUB Y N 26 
3QW N4  C12 SING Y N 27 
3QW C9  C10 SING Y N 28 
3QW C10 C11 SING Y N 29 
3QW C12 C11 DOUB Y N 30 
3QW C12 C13 SING N N 31 
3QW C18 C13 SING Y N 32 
3QW C18 N17 DOUB Y N 33 
3QW C13 C14 DOUB Y N 34 
3QW N17 N15 SING Y N 35 
3QW C14 N15 SING Y N 36 
3QW C14 H1  SING N N 37 
3QW C6  H2  SING N N 38 
3QW C11 H3  SING N N 39 
3QW C9  H4  SING N N 40 
3QW C3  H5  SING N N 41 
3QW C3  H6  SING N N 42 
3QW C3  H7  SING N N 43 
3QW C1  H8  SING N N 44 
3QW C1  H9  SING N N 45 
3QW C1  H10 SING N N 46 
3QW C2  H11 SING N N 47 
3QW N15 H12 SING N N 48 
3QW C18 H13 SING N N 49 
3QW N19 H14 SING N N 50 
3QW C21 H15 SING N N 51 
3QW C22 H16 SING N N 52 
3QW C27 H17 SING N N 53 
3QW C27 H18 SING N N 54 
3QW C28 H19 SING N N 55 
3QW C28 H20 SING N N 56 
3QW C29 H21 SING N N 57 
3QW C30 H22 SING N N 58 
3QW C30 H23 SING N N 59 
3QW C31 H24 SING N N 60 
3QW C31 H25 SING N N 61 
3QW C33 H26 SING N N 62 
3QW C33 H27 SING N N 63 
3QW C33 H28 SING N N 64 
# 
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 
3QW SMILES           ACDLabs              12.01 "O(C)C5CCN(c1nccc(n1)Nc4ncc3c(n(c(c2cnnc2)c3)C(C)C)c4)CC5"                                                                                                                          
3QW InChI            InChI                1.03  "InChI=1S/C23H28N8O/c1-15(2)31-19(17-13-26-27-14-17)10-16-12-25-22(11-20(16)31)28-21-4-7-24-23(29-21)30-8-5-18(32-3)6-9-30/h4,7,10-15,18H,5-6,8-9H2,1-3H3,(H,26,27)(H,24,25,28,29)" 
3QW InChIKey         InChI                1.03  GZCREURYZWXRHS-UHFFFAOYSA-N                                                                                                                                                         
3QW SMILES_CANONICAL CACTVS               3.385 "COC1CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2"                                                                                                                           
3QW SMILES           CACTVS               3.385 "COC1CCN(CC1)c2nccc(Nc3cc4n(C(C)C)c(cc4cn3)c5c[nH]nc5)n2"                                                                                                                           
3QW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)n1c2cc(ncc2cc1c3c[nH]nc3)Nc4ccnc(n4)N5CCC(CC5)OC"                                                                                                                             
3QW SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)n1c2cc(ncc2cc1c3c[nH]nc3)Nc4ccnc(n4)N5CCC(CC5)OC"                                                                                                                             
# 
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 
3QW "SYSTEMATIC NAME" ACDLabs              12.01 "N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-(propan-2-yl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine" 
3QW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-1-propan-2-yl-2-(1H-pyrazol-4-yl)pyrrolo[3,2-c]pyridin-6-amine"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3QW "Create component" 2014-10-09 RCSB 
3QW "Initial release"  2014-11-26 RCSB 
# 
