data_G9Y
# 
_chem_comp.id                                    G9Y 
_chem_comp.name                                  "6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-05-17 
_chem_comp.pdbx_modified_date                    2018-10-26 
_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                        377.436 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     G9Y 
_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        6DF4 
_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 
G9Y C4  C1  C 0 1 N N N 12.831 17.774 5.066 3.962  1.457  0.974  C4  G9Y 1  
G9Y C14 C2  C 0 1 N N N 13.104 20.109 5.805 3.716  -0.522 -0.397 C14 G9Y 2  
G9Y C6  C3  C 0 1 N N N 14.994 18.597 5.837 1.920  0.131  1.008  C6  G9Y 3  
G9Y C7  C4  C 0 1 N N N 15.851 19.524 6.371 1.152  -0.916 0.607  C7  G9Y 4  
G9Y C8  C5  C 0 1 Y N N 15.323 20.882 6.585 1.700  -1.855 -0.380 C8  G9Y 5  
G9Y C9  C6  C 0 1 Y N N 15.871 22.093 7.107 1.216  -3.017 -1.012 C9  G9Y 6  
G9Y C10 C7  C 0 1 Y N N 14.865 23.000 7.079 2.181  -3.466 -1.841 C10 G9Y 7  
G9Y C13 C8  C 0 1 Y N N 13.971 21.114 6.302 2.992  -1.633 -0.869 C13 G9Y 8  
G9Y C3  C9  C 0 1 N N N 12.515 16.761 6.185 3.696  2.662  0.069  C3  G9Y 9  
G9Y C29 C10 C 0 1 N N N 19.997 15.236 6.360 -2.907 0.592  -1.238 C29 G9Y 10 
G9Y C19 C11 C 0 1 Y N N 19.846 18.406 7.463 -2.759 -1.474 2.203  C19 G9Y 11 
G9Y C18 C12 C 0 1 Y N N 19.636 19.636 6.863 -1.766 -2.397 2.463  C18 G9Y 12 
G9Y C1  C13 C 0 1 N N N 12.000 14.378 5.713 5.316  4.455  -0.276 C1  G9Y 13 
G9Y N5  N1  N 0 1 N N N 13.653 18.876 5.584 3.175  0.313  0.508  N5  G9Y 14 
G9Y C2  C14 C 0 1 N N N 11.624 15.638 5.725 4.506  3.839  0.548  C2  G9Y 15 
G9Y O23 O1  O 0 1 N N N 18.553 16.129 9.572 -4.231 1.068  2.038  O23 G9Y 16 
G9Y C16 C15 C 0 1 Y N N 17.242 19.130 6.707 -0.212 -1.107 1.156  C16 G9Y 17 
G9Y N24 N2  N 0 1 N N N 19.604 15.205 7.805 -3.770 1.043  -0.134 N24 G9Y 18 
G9Y O15 O2  O 0 1 N N N 11.876 20.326 5.604 4.846  -0.317 -0.808 O15 G9Y 19 
G9Y C28 C16 C 0 1 N N N 19.216 14.115 5.659 -3.801 0.065  -2.366 C28 G9Y 20 
G9Y C25 C17 C 0 1 N N N 19.825 13.920 8.495 -4.877 1.959  -0.452 C25 G9Y 21 
G9Y C20 C18 C 0 1 Y N N 18.756 17.532 7.703 -2.486 -0.355 1.413  C20 G9Y 22 
G9Y C17 C19 C 0 1 Y N N 18.339 19.991 6.489 -0.498 -2.220 1.946  C17 G9Y 23 
G9Y N11 N3  N 0 1 Y N N 13.710 22.422 6.598 3.262  -2.641 -1.767 N11 G9Y 24 
G9Y C26 C20 C 0 1 N N N 19.104 12.831 7.691 -5.675 1.365  -1.618 C26 G9Y 25 
G9Y C22 C21 C 0 1 N N N 18.958 16.239 8.398 -3.552 0.630  1.130  C22 G9Y 26 
G9Y O27 O3  O 0 1 N N N 19.505 12.865 6.307 -4.782 1.054  -2.690 O27 G9Y 27 
G9Y C21 C22 C 0 1 Y N N 17.472 17.906 7.328 -1.207 -0.169 0.893  C21 G9Y 28 
G9Y H1  H1  H 0 1 N N N 11.889 18.181 4.670 5.022  1.206  0.942  H1  G9Y 29 
G9Y H2  H2  H 0 1 N N N 13.378 17.263 4.260 3.678  1.701  1.997  H2  G9Y 30 
G9Y H3  H3  H 0 1 N N N 15.373 17.613 5.604 1.530  0.830  1.733  H3  G9Y 31 
G9Y H4  H4  H 0 1 N N N 16.881 22.253 7.453 0.247  -3.468 -0.860 H4  G9Y 32 
G9Y H5  H5  H 0 1 N N N 14.955 24.030 7.390 2.108  -4.343 -2.466 H5  G9Y 33 
G9Y H6  H6  H 0 1 N N N 13.461 16.332 6.548 3.980  2.417  -0.955 H6  G9Y 34 
G9Y H7  H7  H 0 1 N N N 12.014 17.292 7.008 2.635  2.913  0.101  H7  G9Y 35 
G9Y H8  H8  H 0 1 N N N 21.079 15.063 6.259 -2.310 1.428  -1.602 H8  G9Y 36 
G9Y H9  H9  H 0 1 N N N 19.738 16.210 5.919 -2.249 -0.204 -0.888 H9  G9Y 37 
G9Y H10 H10 H 0 1 N N N 20.845 18.111 7.749 -3.750 -1.620 2.607  H10 G9Y 38 
G9Y H11 H11 H 0 1 N N N 20.462 20.309 6.687 -1.982 -3.261 3.075  H11 G9Y 39 
G9Y H13 H12 H 0 1 N N N 12.992 14.107 6.044 5.403  4.120  -1.299 H13 G9Y 40 
G9Y H14 H13 H 0 1 N N N 11.317 13.614 5.372 5.896  5.299  0.067  H14 G9Y 41 
G9Y H15 H14 H 0 1 N N N 10.627 15.879 5.388 4.418  4.174  1.571  H15 G9Y 42 
G9Y H16 H15 H 0 1 N N N 19.518 14.061 4.603 -3.192 -0.146 -3.245 H16 G9Y 43 
G9Y H17 H16 H 0 1 N N N 18.138 14.322 5.722 -4.299 -0.848 -2.039 H17 G9Y 44 
G9Y H18 H17 H 0 1 N N N 19.415 13.967 9.515 -5.524 2.068  0.418  H18 G9Y 45 
G9Y H19 H18 H 0 1 N N N 20.902 13.700 8.542 -4.478 2.932  -0.737 H19 G9Y 46 
G9Y H20 H19 H 0 1 N N N 18.170 20.949 6.021 0.274  -2.948 2.151  H20 G9Y 47 
G9Y H12 H20 H 0 1 N N N 12.829 22.882 6.485 4.088  -2.746 -2.264 H12 G9Y 48 
G9Y H21 H21 H 0 1 N N N 18.018 12.995 7.756 -6.180 0.457  -1.289 H21 G9Y 49 
G9Y H22 H22 H 0 1 N N N 19.352 11.847 8.114 -6.415 2.089  -1.959 H22 G9Y 50 
G9Y H23 H23 H 0 1 N N N 16.644 17.240 7.520 -0.990 0.695  0.282  H23 G9Y 51 
# 
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 
G9Y C4  N5  SING N N 1  
G9Y C4  C3  SING N N 2  
G9Y N5  C14 SING N N 3  
G9Y N5  C6  SING N N 4  
G9Y O15 C14 DOUB N N 5  
G9Y C28 O27 SING N N 6  
G9Y C28 C29 SING N N 7  
G9Y C1  C2  DOUB N N 8  
G9Y C2  C3  SING N N 9  
G9Y C14 C13 SING N N 10 
G9Y C6  C7  DOUB N N 11 
G9Y C13 C8  DOUB Y N 12 
G9Y C13 N11 SING Y N 13 
G9Y O27 C26 SING N N 14 
G9Y C29 N24 SING N N 15 
G9Y C7  C8  SING N N 16 
G9Y C7  C16 SING N N 17 
G9Y C17 C16 DOUB Y N 18 
G9Y C17 C18 SING Y N 19 
G9Y C8  C9  SING Y N 20 
G9Y N11 C10 SING Y N 21 
G9Y C16 C21 SING Y N 22 
G9Y C18 C19 DOUB Y N 23 
G9Y C10 C9  DOUB Y N 24 
G9Y C21 C20 DOUB Y N 25 
G9Y C19 C20 SING Y N 26 
G9Y C26 C25 SING N N 27 
G9Y C20 C22 SING N N 28 
G9Y N24 C22 SING N N 29 
G9Y N24 C25 SING N N 30 
G9Y C22 O23 DOUB N N 31 
G9Y C4  H1  SING N N 32 
G9Y C4  H2  SING N N 33 
G9Y C6  H3  SING N N 34 
G9Y C9  H4  SING N N 35 
G9Y C10 H5  SING N N 36 
G9Y C3  H6  SING N N 37 
G9Y C3  H7  SING N N 38 
G9Y C29 H8  SING N N 39 
G9Y C29 H9  SING N N 40 
G9Y C19 H10 SING N N 41 
G9Y C18 H11 SING N N 42 
G9Y C1  H13 SING N N 43 
G9Y C1  H14 SING N N 44 
G9Y C2  H15 SING N N 45 
G9Y C28 H16 SING N N 46 
G9Y C28 H17 SING N N 47 
G9Y C25 H18 SING N N 48 
G9Y C25 H19 SING N N 49 
G9Y C17 H20 SING N N 50 
G9Y N11 H12 SING N N 51 
G9Y C26 H21 SING N N 52 
G9Y C26 H22 SING N N 53 
G9Y C21 H23 SING N N 54 
# 
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 
G9Y SMILES           ACDLabs              12.01 "C(N1C(c4c(C(=C1)c2cc(ccc2)C(=O)N3CCOCC3)ccn4)=O)C/C=C"                                                                                   
G9Y InChI            InChI                1.03  "InChI=1S/C22H23N3O3/c1-2-3-9-25-15-19(18-7-8-23-20(18)22(25)27)16-5-4-6-17(14-16)21(26)24-10-12-28-13-11-24/h2,4-8,14-15,23H,1,3,9-13H2" 
G9Y InChIKey         InChI                1.03  SMABWKWHQKFGDR-UHFFFAOYSA-N                                                                                                               
G9Y SMILES_CANONICAL CACTVS               3.385 "C=CCCN1C=C(c2cccc(c2)C(=O)N3CCOCC3)c4cc[nH]c4C1=O"                                                                                       
G9Y SMILES           CACTVS               3.385 "C=CCCN1C=C(c2cccc(c2)C(=O)N3CCOCC3)c4cc[nH]c4C1=O"                                                                                       
G9Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C=CCCN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N4CCOCC4"                                                                                       
G9Y SMILES           "OpenEye OEToolkits" 2.0.6 "C=CCCN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N4CCOCC4"                                                                                       
# 
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 
G9Y "SYSTEMATIC NAME" ACDLabs              12.01 "6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one" 
G9Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-but-3-enyl-4-(3-morpholin-4-ylcarbonylphenyl)-1~{H}-pyrrolo[2,3-c]pyridin-7-one"                
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
G9Y "Create component" 2018-05-17 RCSB 
G9Y "Initial release"  2018-10-31 RCSB 
# 
