data_A1BLC
# 
_chem_comp.id                                    A1BLC 
_chem_comp.name                                  "(3P)-5-amino-3-(7-ethoxyquinolin-3-yl)-1-(oxan-4-yl)-1H-pyrazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-13 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        381.428 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLC 
_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        9MI5 
_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 
A1BLC N1  N1  N 0 1 N N N N N N 27.251 5.529  4.586  4.323  2.194  -0.360 N1  A1BLC 1  
A1BLC N3  N2  N 0 1 Y N N N N N 24.938 12.399 5.561  -2.402 1.566  0.932  N3  A1BLC 2  
A1BLC C4  C1  C 0 1 Y N N N N N 26.268 8.933  5.131  1.078  0.612  0.064  C4  A1BLC 3  
A1BLC C5  C2  C 0 1 Y N N N N N 26.102 10.294 5.672  -0.398 0.553  0.180  C5  A1BLC 4  
A1BLC C6  C3  C 0 1 Y N N N N N 26.902 10.776 6.676  -1.098 -0.528 -0.336 C6  A1BLC 5  
A1BLC C7  C4  C 0 1 Y N N N N N 26.738 12.087 7.148  -2.497 -0.536 -0.200 C7  A1BLC 6  
A1BLC C8  C5  C 0 1 Y N N N N N 27.536 12.630 8.184  -3.269 -1.598 -0.699 C8  A1BLC 7  
A1BLC C10 C6  C 0 1 Y N N N N N 26.335 14.705 8.018  -5.256 -0.513 0.092  C10 A1BLC 8  
A1BLC C13 C7  C 0 1 Y N N N N N 25.535 14.212 7.021  -4.529 0.543  0.592  C13 A1BLC 9  
A1BLC C15 C8  C 0 1 Y N N N N N 25.161 11.177 5.133  -1.099 1.592  0.815  C15 A1BLC 10 
A1BLC C17 C9  C 0 1 N N N N N N 25.738 7.657  1.202  4.332  -1.817 -1.140 C17 A1BLC 11 
A1BLC C20 C10 C 0 1 N N N N N N 24.173 6.218  2.537  4.500  -1.532 1.332  C20 A1BLC 12 
A1BLC C1  C11 C 0 1 Y N N N N N 26.802 6.801  4.619  3.214  1.392  -0.185 C1  A1BLC 13 
A1BLC C11 C12 C 0 1 N N N N N N 25.173 16.812 8.136  -7.309 -1.640 -0.316 C11 A1BLC 14 
A1BLC C12 C13 C 0 1 N N N N N N 25.002 17.849 9.208  -8.809 -1.470 -0.073 C12 A1BLC 15 
A1BLC C14 C14 C 0 1 Y N N N N N 25.733 12.886 6.565  -3.132 0.551  0.454  C14 A1BLC 16 
A1BLC C16 C15 C 0 1 N N N N N N 25.597 6.723  2.392  4.414  -0.791 -0.005 C16 A1BLC 17 
A1BLC C18 C16 C 0 1 N N N N N N 25.129 7.021  -0.026 5.547  -2.745 -1.067 C18 A1BLC 18 
A1BLC C19 C17 C 0 1 N N N N N N 23.638 5.707  1.220  5.708  -2.471 1.310  C19 A1BLC 19 
A1BLC C2  C18 C 0 1 Y N N N N N 26.983 7.795  5.604  1.890  1.818  -0.137 C2  A1BLC 20 
A1BLC C3  C19 C 0 1 N N N N N N 27.746 7.492  6.840  1.403  3.196  -0.262 C3  A1BLC 21 
A1BLC C9  C20 C 0 1 Y N N N N N 27.365 13.918 8.583  -4.621 -1.579 -0.553 C9  A1BLC 22 
A1BLC N2  N3  N 0 1 N N N N N N 27.747 8.387  7.824  1.094  3.694  -1.475 N2  A1BLC 23 
A1BLC N4  N4  N 0 1 Y N N N N N 25.706 8.650  3.949  1.906  -0.405 0.126  N4  A1BLC 24 
A1BLC N5  N5  N 0 1 Y N N N N N 26.047 7.354  3.637  3.217  0.054  -0.021 N5  A1BLC 25 
A1BLC O1  O1  O 0 1 N N N N N N 28.328 6.410  6.936  1.278  3.889  0.730  O1  A1BLC 26 
A1BLC O2  O2  O 0 1 N N N N N N 26.252 15.964 8.540  -6.608 -0.519 0.225  O2  A1BLC 27 
A1BLC O3  O3  O 0 1 N N N N N N 23.769 6.686  0.201  5.584  -3.379 0.213  O3  A1BLC 28 
A1BLC H1  H1  H 0 1 N N N N N N 27.784 5.341  5.411  4.217  3.153  -0.463 H1  A1BLC 29 
A1BLC H2  H2  H 0 1 N N N N N N 26.473 4.902  4.542  5.209  1.800  -0.376 H2  A1BLC 30 
A1BLC H3  H3  H 0 1 N N N N N N 27.663 10.142 7.106  -0.583 -1.339 -0.829 H3  A1BLC 31 
A1BLC H4  H4  H 0 1 N N N N N N 28.286 12.016 8.661  -2.791 -2.428 -1.198 H4  A1BLC 32 
A1BLC H5  H5  H 0 1 N N N N N N 24.761 14.828 6.587  -5.030 1.361  1.088  H5  A1BLC 33 
A1BLC H6  H6  H 0 1 N N N N N N 24.571 10.827 4.299  -0.550 2.431  1.215  H6  A1BLC 34 
A1BLC H7  H7  H 0 1 N N N N N N 26.804 7.856  1.019  3.418  -2.403 -1.036 H7  A1BLC 35 
A1BLC H8  H8  H 0 1 N N N N N N 25.220 8.603  1.418  4.325  -1.299 -2.099 H8  A1BLC 36 
A1BLC H9  H9  H 0 1 N N N N N N 23.534 7.042  2.888  4.614  -0.811 2.142  H9  A1BLC 37 
A1BLC H10 H10 H 0 1 N N N N N N 24.155 5.401  3.273  3.590  -2.112 1.487  H10 A1BLC 38 
A1BLC H11 H11 H 0 1 N N N N N N 25.412 17.296 7.177  -6.963 -2.553 0.169  H11 A1BLC 39 
A1BLC H12 H12 H 0 1 N N N N N N 24.250 16.223 8.030  -7.119 -1.704 -1.388 H12 A1BLC 40 
A1BLC H13 H13 H 0 1 N N N N N N 24.178 18.526 8.936  -8.999 -1.406 0.999  H13 A1BLC 41 
A1BLC H14 H14 H 0 1 N N N N N N 24.770 17.354 10.163 -9.155 -0.558 -0.558 H14 A1BLC 42 
A1BLC H15 H15 H 0 1 N N N N N N 25.932 18.427 9.311  -9.344 -2.326 -0.486 H15 A1BLC 43 
A1BLC H16 H16 H 0 1 N N N N N N 26.238 5.850  2.202  5.301  -0.172 -0.137 H16 A1BLC 44 
A1BLC H17 H17 H 0 1 N N N N N N 25.689 6.107  -0.274 5.472  -3.503 -1.847 H17 A1BLC 45 
A1BLC H18 H18 H 0 1 N N N N N N 25.191 7.728  -0.866 6.457  -2.164 -1.212 H18 A1BLC 46 
A1BLC H19 H19 H 0 1 N N N N N N 22.575 5.452  1.339  6.621  -1.887 1.196  H19 A1BLC 47 
A1BLC H20 H20 H 0 1 N N N N N N 24.200 4.808  0.929  5.750  -3.033 2.243  H20 A1BLC 48 
A1BLC H21 H21 H 0 1 N N N N N N 28.017 14.341 9.333  -5.211 -2.397 -0.938 H21 A1BLC 49 
A1BLC H22 H22 H 0 1 N N N N N N 28.231 8.192  8.677  1.194  3.141  -2.266 H22 A1BLC 50 
A1BLC H23 H23 H 0 1 N N N N N N 27.264 9.255  7.711  0.773  4.605  -1.558 H23 A1BLC 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 
A1BLC C18 O3  SING N N 1  
A1BLC C18 C17 SING N N 2  
A1BLC O3  C19 SING N N 3  
A1BLC C17 C16 SING N N 4  
A1BLC C19 C20 SING N N 5  
A1BLC C16 C20 SING N N 6  
A1BLC C16 N5  SING N N 7  
A1BLC N5  N4  SING Y N 8  
A1BLC N5  C1  SING Y N 9  
A1BLC N4  C4  DOUB Y N 10 
A1BLC N1  C1  SING N N 11 
A1BLC C1  C2  DOUB Y N 12 
A1BLC C4  C2  SING Y N 13 
A1BLC C4  C5  SING N N 14 
A1BLC C15 N3  DOUB Y N 15 
A1BLC C15 C5  SING Y N 16 
A1BLC N3  C14 SING Y N 17 
A1BLC C2  C3  SING N N 18 
A1BLC C5  C6  DOUB Y N 19 
A1BLC C14 C13 DOUB Y N 20 
A1BLC C14 C7  SING Y N 21 
A1BLC C6  C7  SING Y N 22 
A1BLC C3  O1  DOUB N N 23 
A1BLC C3  N2  SING N N 24 
A1BLC C13 C10 SING Y N 25 
A1BLC C7  C8  DOUB Y N 26 
A1BLC C10 O2  SING N N 27 
A1BLC C10 C9  DOUB Y N 28 
A1BLC C11 O2  SING N N 29 
A1BLC C11 C12 SING N N 30 
A1BLC C8  C9  SING Y N 31 
A1BLC N1  H1  SING N N 32 
A1BLC N1  H2  SING N N 33 
A1BLC C6  H3  SING N N 34 
A1BLC C8  H4  SING N N 35 
A1BLC C13 H5  SING N N 36 
A1BLC C15 H6  SING N N 37 
A1BLC C17 H7  SING N N 38 
A1BLC C17 H8  SING N N 39 
A1BLC C20 H9  SING N N 40 
A1BLC C20 H10 SING N N 41 
A1BLC C11 H11 SING N N 42 
A1BLC C11 H12 SING N N 43 
A1BLC C12 H13 SING N N 44 
A1BLC C12 H14 SING N N 45 
A1BLC C12 H15 SING N N 46 
A1BLC C16 H16 SING N N 47 
A1BLC C18 H17 SING N N 48 
A1BLC C18 H18 SING N N 49 
A1BLC C19 H19 SING N N 50 
A1BLC C19 H20 SING N N 51 
A1BLC C9  H21 SING N N 52 
A1BLC N2  H22 SING N N 53 
A1BLC N2  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 
A1BLC SMILES           ACDLabs              14.52   "NC(=O)c1c(nn(C2CCOCC2)c1N)c1cc2ccc(OCC)cc2nc1"                                                                                                       
A1BLC InChI            InChI                1.06    "InChI=1S/C20H23N5O3/c1-2-28-15-4-3-12-9-13(11-23-16(12)10-15)18-17(20(22)26)19(21)25(24-18)14-5-7-27-8-6-14/h3-4,9-11,14H,2,5-8,21H2,1H3,(H2,22,26)" 
A1BLC InChIKey         InChI                1.06    VTPYDZCVVYWSRL-UHFFFAOYSA-N                                                                                                                           
A1BLC SMILES_CANONICAL CACTVS               3.385   "CCOc1ccc2cc(cnc2c1)c3nn(C4CCOCC4)c(N)c3C(N)=O"                                                                                                       
A1BLC SMILES           CACTVS               3.385   "CCOc1ccc2cc(cnc2c1)c3nn(C4CCOCC4)c(N)c3C(N)=O"                                                                                                       
A1BLC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C4CCOCC4)N)C(=O)N"                                                                                                     
A1BLC SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCOc1ccc2cc(cnc2c1)c3c(c(n(n3)C4CCOCC4)N)C(=O)N"                                                                                                     
# 
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 
A1BLC "SYSTEMATIC NAME" ACDLabs              14.52   "(3P)-5-amino-3-(7-ethoxyquinolin-3-yl)-1-(oxan-4-yl)-1H-pyrazole-4-carboxamide" 
A1BLC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "5-azanyl-3-(7-ethoxyquinolin-3-yl)-1-(oxan-4-yl)pyrazole-4-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 
A1BLC "Create component" 2024-12-13 RCSB 
A1BLC "Initial release"  2025-12-17 RCSB 
# 
