data_A1BGY
# 
_chem_comp.id                                    A1BGY 
_chem_comp.name                                  "5-cyclopropyl-1,2-dimethyl-N-(3-methylpyridin-4-yl)-1H-pyrrole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-11 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        269.342 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGY 
_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        7HOP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1BGY N1  N1  N 0 1 Y N N N N N -8.676  4.198 -9.153  -5.362 -0.060 0.271  N1  A1BGY 1  
A1BGY N3  N2  N 0 1 Y N N N N N -7.078  4.948 -17.721 3.142  -1.033 -0.089 N3  A1BGY 2  
A1BGY C4  C1  C 0 1 Y N N N N N -8.568  3.124 -9.940  -4.588 -1.061 0.647  C4  A1BGY 3  
A1BGY C5  C2  C 0 1 Y N N N N N -8.500  3.182 -11.306 -3.214 -0.958 0.576  C5  A1BGY 4  
A1BGY C6  C3  C 0 1 Y N N N N N -8.534  4.423 -11.920 -2.647 0.223  0.100  C6  A1BGY 5  
A1BGY C7  C4  C 0 1 N N N N N N -7.481  5.119 -14.057 -0.477 -0.721 -0.098 C7  A1BGY 6  
A1BGY C8  C5  C 0 1 Y N N N N N -7.587  4.965 -15.514 0.988  -0.579 -0.066 C8  A1BGY 7  
A1BGY C10 C6  C 0 1 Y N N N N N -8.401  4.581 -17.589 3.049  0.320  0.056  C10 A1BGY 8  
A1BGY C13 C7  C 0 1 N N N N N N -9.783  2.894 -18.910 4.047  2.666  -0.436 C13 A1BGY 9  
A1BGY C15 C8  C 0 1 Y N N N N N -6.562  5.192 -16.424 1.914  -1.581 -0.166 C15 A1BGY 10 
A1BGY C1  C9  C 0 1 N N N N N N -8.687  6.955 -11.714 -2.940 2.554  -0.808 C1  A1BGY 11 
A1BGY C2  C10 C 0 1 Y N N N N N -8.643  5.568 -11.124 -3.500 1.256  -0.286 C2  A1BGY 12 
A1BGY C3  C11 C 0 1 Y N N N N N -8.709  5.401 -9.749  -4.863 1.074  -0.184 C3  A1BGY 13 
A1BGY N2  N3  N 0 1 N N N N N N -8.464  4.523 -13.330 -1.263 0.368  0.013  N2  A1BGY 14 
A1BGY O1  O1  O 0 1 N N N N N N -6.576  5.769 -13.546 -0.978 -1.822 -0.225 O1  A1BGY 15 
A1BGY C9  C12 C 0 1 Y N N N N N -8.726  4.587 -16.255 1.750  0.666  0.080  C9  A1BGY 16 
A1BGY C11 C13 C 0 1 N N N N N N -9.186  4.259 -18.781 4.212  1.272  0.171  C11 A1BGY 17 
A1BGY C12 C14 C 0 1 N N N N N N -10.665 4.056 -18.677 4.042  2.489  1.084  C12 A1BGY 18 
A1BGY C14 C15 C 0 1 N N N N N N -6.342  5.062 -18.980 4.399  -1.783 -0.158 C14 A1BGY 19 
A1BGY C16 C16 C 0 1 N N N N N N -5.147  5.607 -16.222 1.612  -3.047 -0.334 C16 A1BGY 20 
A1BGY H5  H1  H 0 1 N N N N N N -8.532  2.152 -9.471  -5.036 -1.973 1.014  H5  A1BGY 21 
A1BGY H6  H2  H 0 1 N N N N N N -8.421  2.279 -11.893 -2.587 -1.781 0.885  H6  A1BGY 22 
A1BGY H13 H3  H 0 1 N N N N N N -9.632  2.151 -18.113 4.926  3.127  -0.886 H13 A1BGY 23 
A1BGY H12 H4  H 0 1 N N N N N N -9.789  2.388 -19.887 3.097  2.896  -0.919 H12 A1BGY 24 
A1BGY H1  H5  H 0 1 N N N N N N -7.664  7.350 -11.800 -2.784 3.243  0.023  H1  A1BGY 25 
A1BGY H3  H6  H 0 1 N N N N N N -9.150  6.915 -12.711 -1.990 2.365  -1.307 H3  A1BGY 26 
A1BGY H2  H7  H 0 1 N N N N N N -9.280  7.612 -11.061 -3.642 2.994  -1.517 H2  A1BGY 27 
A1BGY H4  H8  H 0 1 N N N N N N -8.791  6.281 -9.128  -5.531 1.868  -0.481 H4  A1BGY 28 
A1BGY H7  H9  H 0 1 N N N N N N -9.216  4.112 -13.846 -0.865 1.252  0.033  H7  A1BGY 29 
A1BGY H8  H10 H 0 1 N N N N N N -9.693  4.343 -15.842 1.347  1.663  0.185  H8  A1BGY 30 
A1BGY H9  H11 H 0 1 N N N N N N -8.839  4.711 -19.722 5.200  0.814  0.121  H9  A1BGY 31 
A1BGY H11 H12 H 0 1 N N N N N N -11.169 4.177 -17.707 4.918  2.832  1.634  H11 A1BGY 32 
A1BGY H10 H13 H 0 1 N N N N N N -11.326 4.413 -19.480 3.088  2.601  1.601  H10 A1BGY 33 
A1BGY H16 H14 H 0 1 N N N N N N -5.307  5.373 -18.774 4.723  -1.855 -1.196 H16 A1BGY 34 
A1BGY H14 H15 H 0 1 N N N N N N -6.337  4.088 -19.491 5.161  -1.268 0.426  H14 A1BGY 35 
A1BGY H15 H16 H 0 1 N N N N N N -6.828  5.811 -19.622 4.247  -2.785 0.245  H15 A1BGY 36 
A1BGY H19 H17 H 0 1 N N N N N N -5.079  6.705 -16.245 1.526  -3.515 0.646  H19 A1BGY 37 
A1BGY H17 H18 H 0 1 N N N N N N -4.792  5.238 -15.248 0.673  -3.165 -0.876 H17 A1BGY 38 
A1BGY H18 H19 H 0 1 N N N N N N -4.523  5.184 -17.023 2.417  -3.523 -0.895 H18 A1BGY 39 
# 
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 
A1BGY C1  C2  SING N N 1  
A1BGY C2  C3  DOUB Y N 2  
A1BGY C3  N1  SING Y N 3  
A1BGY N1  C4  DOUB Y N 4  
A1BGY C4  C5  SING Y N 5  
A1BGY C5  C6  DOUB Y N 6  
A1BGY C6  N2  SING N N 7  
A1BGY N2  C7  SING N N 8  
A1BGY C7  O1  DOUB N N 9  
A1BGY C7  C8  SING N N 10 
A1BGY C8  C9  SING Y N 11 
A1BGY C9  C10 DOUB Y N 12 
A1BGY C10 C11 SING N N 13 
A1BGY C11 C12 SING N N 14 
A1BGY C12 C13 SING N N 15 
A1BGY C10 N3  SING Y N 16 
A1BGY N3  C14 SING N N 17 
A1BGY N3  C15 SING Y N 18 
A1BGY C15 C16 SING N N 19 
A1BGY C2  C6  SING Y N 20 
A1BGY C8  C15 DOUB Y N 21 
A1BGY C11 C13 SING N N 22 
A1BGY C4  H5  SING N N 23 
A1BGY C5  H6  SING N N 24 
A1BGY C13 H13 SING N N 25 
A1BGY C13 H12 SING N N 26 
A1BGY C1  H1  SING N N 27 
A1BGY C1  H3  SING N N 28 
A1BGY C1  H2  SING N N 29 
A1BGY C3  H4  SING N N 30 
A1BGY N2  H7  SING N N 31 
A1BGY C9  H8  SING N N 32 
A1BGY C11 H9  SING N N 33 
A1BGY C12 H11 SING N N 34 
A1BGY C12 H10 SING N N 35 
A1BGY C14 H16 SING N N 36 
A1BGY C14 H14 SING N N 37 
A1BGY C14 H15 SING N N 38 
A1BGY C16 H19 SING N N 39 
A1BGY C16 H17 SING N N 40 
A1BGY C16 H18 SING N N 41 
# 
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 
A1BGY SMILES           ACDLabs              14.52   "O=C(Nc1ccncc1C)c1cc(C2CC2)n(C)c1C"                                                                                 
A1BGY InChI            InChI                1.06    "InChI=1S/C16H19N3O/c1-10-9-17-7-6-14(10)18-16(20)13-8-15(12-4-5-12)19(3)11(13)2/h6-9,12H,4-5H2,1-3H3,(H,17,18,20)" 
A1BGY InChIKey         InChI                1.06    SQWXQKIKIAPPEQ-UHFFFAOYSA-N                                                                                         
A1BGY SMILES_CANONICAL CACTVS               3.385   "Cn1c(C)c(cc1C2CC2)C(=O)Nc3ccncc3C"                                                                                 
A1BGY SMILES           CACTVS               3.385   "Cn1c(C)c(cc1C2CC2)C(=O)Nc3ccncc3C"                                                                                 
A1BGY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cnccc1NC(=O)c2cc(n(c2C)C)C3CC3"                                                                                 
A1BGY SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cnccc1NC(=O)c2cc(n(c2C)C)C3CC3"                                                                                 
# 
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 
A1BGY "SYSTEMATIC NAME" ACDLabs              14.52   "5-cyclopropyl-1,2-dimethyl-N-(3-methylpyridin-4-yl)-1H-pyrrole-3-carboxamide" 
A1BGY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-cyclopropyl-1,2-dimethyl-~{N}-(3-methylpyridin-4-yl)pyrrole-3-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 
A1BGY "Create component" 2024-11-11 RCSB 
A1BGY "Initial release"  2025-02-26 RCSB 
# 
