data_8XT
# 
_chem_comp.id                                    8XT 
_chem_comp.name                                  "~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H20 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-22 
_chem_comp.pdbx_modified_date                    2017-07-14 
_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                        288.345 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8XT 
_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        5NHY 
_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 
8XT C1  C1  C 0 1 N N N 4.552  14.116 11.404 6.872  -0.308 0.175  C1  8XT 1  
8XT C2  C2  C 0 1 N N N 3.288  14.059 12.268 5.629  -1.179 -0.013 C2  8XT 2  
8XT C3  C3  C 0 1 N N N 2.267  12.580 14.006 3.213  -0.889 -0.138 C3  8XT 3  
8XT C7  C4  C 0 1 Y N N 1.829  9.035  17.659 -1.513 0.814  -0.242 C7  8XT 4  
8XT C8  C5  C 0 1 N N S -0.586 9.165  17.186 -2.515 -1.037 0.814  C8  8XT 5  
8XT C9  C6  C 0 1 N N N -0.887 7.976  16.253 -3.166 -0.153 1.880  C9  8XT 6  
8XT C10 C7  C 0 1 N N N -1.872 9.547  17.940 -3.404 -2.254 0.547  C10 8XT 7  
8XT C11 C8  C 0 1 N N N -1.171 8.317  19.846 -4.542 -1.066 -1.194 C11 8XT 8  
8XT C12 C9  C 0 1 N N N 0.164  7.975  19.154 -3.665 0.164  -0.945 C12 8XT 9  
8XT C13 C10 C 0 1 Y N N 2.845  8.216  18.186 -2.019 2.103  -0.112 C13 8XT 10 
8XT C14 C11 C 0 1 Y N N 4.133  8.316  17.679 -1.146 3.159  0.074  C14 8XT 11 
8XT C15 C12 C 0 1 Y N N 3.520  9.921  16.213 0.704  1.772  0.021  C15 8XT 12 
8XT N1  N1  N 0 1 N N N 3.323  12.998 13.278 4.432  -0.335 0.010  N1  8XT 13 
8XT O1  O1  O 0 1 N N N 1.143  13.070 13.844 3.106  -2.092 -0.292 O1  8XT 14 
8XT C4  C13 C 0 1 Y N N 2.461  11.493 14.952 2.013  -0.043 -0.115 C4  8XT 15 
8XT C5  C14 C 0 1 Y N N 1.524  10.928 15.808 0.734  -0.482 -0.252 C5  8XT 16 
8XT N4  N2  N 0 1 Y N N 3.649  10.831 15.218 2.003  1.331  0.052  N4  8XT 17 
8XT C6  C15 C 0 1 Y N N 2.168  9.934  16.629 -0.116 0.643  -0.171 C6  8XT 18 
8XT N2  N3  N 0 1 N N N 0.525  8.985  18.144 -2.357 -0.270 -0.430 N2  8XT 19 
8XT N3  N4  N 0 1 Y N N 4.495  9.139  16.672 0.157  2.977  0.132  N3  8XT 20 
8XT O2  O2  O 0 1 N N N -2.198 8.522  18.885 -4.659 -1.816 0.019  O2  8XT 21 
8XT H1  H1  H 0 1 N N N 4.459  14.931 10.671 6.812  0.210  1.133  H1  8XT 22 
8XT H2  H2  H 0 1 N N N 5.427  14.298 12.046 7.763  -0.936 0.158  H2  8XT 23 
8XT H3  H3  H 0 1 N N N 4.678  13.160 10.875 6.928  0.424  -0.630 H3  8XT 24 
8XT H4  H4  H 0 1 N N N 3.172  15.025 12.781 5.690  -1.697 -0.971 H4  8XT 25 
8XT H5  H5  H 0 1 N N N 2.423  13.887 11.610 5.573  -1.911 0.792  H5  8XT 26 
8XT H6  H6  H 0 1 N N N -0.331 10.018 16.540 -1.538 -1.369 1.163  H6  8XT 27 
8XT H7  H7  H 0 1 N N N 0.027  7.695  15.709 -3.212 -0.697 2.824  H7  8XT 28 
8XT H8  H8  H 0 1 N N N -1.235 7.120  16.850 -2.574 0.753  2.011  H8  8XT 29 
8XT H9  H9  H 0 1 N N N -1.668 8.263  15.534 -4.174 0.114  1.564  H9  8XT 30 
8XT H10 H10 H 0 1 N N N -1.716 10.498 18.471 -2.916 -2.911 -0.173 H10 8XT 31 
8XT H11 H11 H 0 1 N N N -2.698 9.659  17.222 -3.571 -2.795 1.479  H11 8XT 32 
8XT H12 H12 H 0 1 N N N -1.045 9.234  20.441 -5.532 -0.747 -1.520 H12 8XT 33 
8XT H13 H13 H 0 1 N N N -1.457 7.487  20.509 -4.087 -1.688 -1.964 H13 8XT 34 
8XT H14 H14 H 0 1 N N N 0.071  6.996  18.662 -3.526 0.707  -1.879 H14 8XT 35 
8XT H15 H15 H 0 1 N N N 0.958  7.930  19.913 -4.147 0.813  -0.214 H15 8XT 36 
8XT H16 H16 H 0 1 N N N 2.624  7.516  18.978 -3.084 2.277  -0.157 H16 8XT 37 
8XT H17 H17 H 0 1 N N N 4.897  7.693  18.120 -1.543 4.159  0.174  H17 8XT 38 
8XT H18 H18 H 0 1 N N N 4.201  12.547 13.441 4.517  0.624  0.133  H18 8XT 39 
8XT H19 H19 H 0 1 N N N 0.478  11.192 15.851 0.423  -1.506 -0.398 H19 8XT 40 
8XT H20 H20 H 0 1 N N N 4.505  11.005 14.731 2.786  1.891  0.173  H20 8XT 41 
# 
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 
8XT C1  C2  SING N N 1  
8XT C2  N1  SING N N 2  
8XT N1  C3  SING N N 3  
8XT O1  C3  DOUB N N 4  
8XT C3  C4  SING N N 5  
8XT C4  N4  SING Y N 6  
8XT C4  C5  DOUB Y N 7  
8XT N4  C15 SING Y N 8  
8XT C5  C6  SING Y N 9  
8XT C15 C6  DOUB Y N 10 
8XT C15 N3  SING Y N 11 
8XT C9  C8  SING N N 12 
8XT C6  C7  SING Y N 13 
8XT N3  C14 DOUB Y N 14 
8XT C8  C10 SING N N 15 
8XT C8  N2  SING N N 16 
8XT C7  N2  SING N N 17 
8XT C7  C13 DOUB Y N 18 
8XT C14 C13 SING Y N 19 
8XT C10 O2  SING N N 20 
8XT N2  C12 SING N N 21 
8XT O2  C11 SING N N 22 
8XT C12 C11 SING N N 23 
8XT C1  H1  SING N N 24 
8XT C1  H2  SING N N 25 
8XT C1  H3  SING N N 26 
8XT C2  H4  SING N N 27 
8XT C2  H5  SING N N 28 
8XT C8  H6  SING N N 29 
8XT C9  H7  SING N N 30 
8XT C9  H8  SING N N 31 
8XT C9  H9  SING N N 32 
8XT C10 H10 SING N N 33 
8XT C10 H11 SING N N 34 
8XT C11 H12 SING N N 35 
8XT C11 H13 SING N N 36 
8XT C12 H14 SING N N 37 
8XT C12 H15 SING N N 38 
8XT C13 H16 SING N N 39 
8XT C14 H17 SING N N 40 
8XT N1  H18 SING N N 41 
8XT C5  H19 SING N N 42 
8XT N4  H20 SING N N 43 
# 
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 
8XT InChI            InChI                1.03  "InChI=1S/C15H20N4O2/c1-3-16-15(20)12-8-11-13(4-5-17-14(11)18-12)19-6-7-21-9-10(19)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,16,20)(H,17,18)/t10-/m0/s1" 
8XT InChIKey         InChI                1.03  RPMGXDCRCWWCRY-JTQLQIEISA-N                                                                                                                    
8XT SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)c1[nH]c2nccc(N3CCOC[C@@H]3C)c2c1"                                                                                                     
8XT SMILES           CACTVS               3.385 "CCNC(=O)c1[nH]c2nccc(N3CCOC[CH]3C)c2c1"                                                                                                       
8XT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCNC(=O)c1cc2c(ccnc2[nH]1)N3CCOC[C@@H]3C"                                                                                                     
8XT SMILES           "OpenEye OEToolkits" 2.0.6 "CCNC(=O)c1cc2c(ccnc2[nH]1)N3CCOCC3C"                                                                                                          
# 
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 
8XT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-ethyl-4-[(3~{S})-3-methylmorpholin-4-yl]-1~{H}-pyrrolo[2,3-b]pyridine-2-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 
8XT "Create component" 2017-03-22 EBI  
8XT "Initial release"  2017-07-19 RCSB 
# 
