data_A1BXR
# 
_chem_comp.id                                    A1BXR 
_chem_comp.name                                  "1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-20 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        299.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXR 
_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        7I20 
_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 
A1BXR N1  N1  N 0 1 N N N N N N -8.285  3.458 -12.270 3.071  0.090  0.001  N1  A1BXR 1  
A1BXR N3  N2  N 0 1 Y N N N N N -6.403  5.170 -15.934 -1.141 -1.010 0.605  N3  A1BXR 2  
A1BXR C4  C1  C 0 1 Y N N N N N -6.339  4.997 -18.743 -3.687 -0.282 -0.193 C4  A1BXR 3  
A1BXR C5  C2  C 0 1 N N N N N N -6.279  4.905 -20.247 -5.077 0.103  -0.628 C5  A1BXR 4  
A1BXR C6  C3  C 0 1 Y N N N N N -7.549  4.701 -18.040 -2.696 0.696  0.013  C6  A1BXR 5  
A1BXR C7  C4  C 0 1 Y N N N N N -8.744  4.305 -18.695 -2.965 2.061  -0.179 C7  A1BXR 6  
A1BXR C8  C5  C 0 1 Y N N N N N -9.868  4.030 -17.979 -1.980 2.977  0.031  C8  A1BXR 7  
A1BXR C10 C6  C 0 1 Y N N N N N -8.724  4.499 -15.889 -0.411 1.264  0.627  C10 A1BXR 8  
A1BXR C13 C7  C 0 1 N N N N N N -8.716  4.604 -11.454 3.789  -0.030 1.278  C13 A1BXR 9  
A1BXR C15 C8  C 0 1 N N R N N N -8.050  2.846 -9.991  5.405  -0.051 -0.524 C15 A1BXR 10 
A1BXR C17 C9  C 0 1 Y N N N N N -7.537  4.805 -16.618 -1.402 0.288  0.422  C17 A1BXR 11 
A1BXR C1  C10 C 0 1 N N N N N N -4.081  5.846 -15.842 -1.713 -3.373 0.636  C1  A1BXR 12 
A1BXR C2  C11 C 0 1 Y N N N N N -5.299  5.439 -16.617 -2.062 -1.924 0.414  C2  A1BXR 13 
A1BXR C3  C12 C 0 1 Y N N N N N -5.236  5.365 -18.022 -3.353 -1.591 0.013  C3  A1BXR 14 
A1BXR O1  O1  O 0 1 N N N N N N -4.973  5.128 -20.771 -5.878 -1.073 -0.762 O1  A1BXR 15 
A1BXR C9  C13 C 0 1 Y N N N N N -9.850  4.127 -16.575 -0.707 2.578  0.433  C9  A1BXR 16 
A1BXR C11 C14 C 0 1 N N N N N N -8.776  4.615 -14.379 0.973  0.857  1.063  C11 A1BXR 17 
A1BXR C12 C15 C 0 1 N N N N N N -8.303  3.392 -13.617 1.792  0.488  -0.147 C12 A1BXR 18 
A1BXR O2  O2  O 0 1 N N N N N N -7.943  2.377 -14.185 1.301  0.551  -1.254 O2  A1BXR 19 
A1BXR C14 C16 C 0 1 N N N N N N -9.073  3.973 -10.136 5.227  -0.485 0.955  C14 A1BXR 20 
A1BXR N2  N3  N 0 1 N N N N N N -8.519  1.793 -9.090  6.395  -0.895 -1.206 N2  A1BXR 21 
A1BXR C16 C17 C 0 1 N N N N N N -7.789  2.362 -11.421 3.984  -0.292 -1.092 C16 A1BXR 22 
A1BXR H6  H1  H 0 1 N N N N N N -6.610  3.901 -20.549 -5.522 0.762  0.117  H6  A1BXR 23 
A1BXR H5  H2  H 0 1 N N N N N N -6.959  5.658 -20.671 -5.028 0.620  -1.587 H5  A1BXR 24 
A1BXR H8  H3  H 0 1 N N N N N N -8.762  4.221 -19.772 -3.948 2.382  -0.491 H8  A1BXR 25 
A1BXR H9  H4  H 0 1 N N N N N N -10.774 3.737 -18.488 -2.188 4.026  -0.117 H9  A1BXR 26 
A1BXR H14 H5  H 0 1 N N N N N N -7.900  5.332 -11.335 3.810  0.935  1.783  H14 A1BXR 27 
A1BXR H13 H6  H 0 1 N N N N N N -9.589  5.101 -11.902 3.299  -0.771 1.911  H13 A1BXR 28 
A1BXR H17 H7  H 0 1 N N N N N N -7.117  3.273 -9.595  5.679  1.002  -0.593 H17 A1BXR 29 
A1BXR H3  H8  H 0 1 N N N N N N -4.316  5.856 -14.767 -1.344 -3.805 -0.294 H3  A1BXR 30 
A1BXR H1  H9  H 0 1 N N N N N N -3.269  5.129 -16.033 -0.942 -3.448 1.403  H1  A1BXR 31 
A1BXR H2  H10 H 0 1 N N N N N N -3.765  6.851 -16.157 -2.602 -3.915 0.961  H2  A1BXR 32 
A1BXR H4  H11 H 0 1 N N N N N N -4.313  5.600 -18.532 -4.090 -2.366 -0.136 H4  A1BXR 33 
A1BXR H7  H12 H 0 1 N N N N N N -4.995  5.058 -21.718 -6.787 -0.900 -1.041 H7  A1BXR 34 
A1BXR H10 H13 H 0 1 N N N N N N -10.750 3.902 -16.022 0.058  3.324  0.592  H10 A1BXR 35 
A1BXR H12 H14 H 0 1 N N N N N N -8.145  5.465 -14.082 1.449  1.687  1.585  H12 A1BXR 36 
A1BXR H11 H15 H 0 1 N N N N N N -9.818  4.813 -14.089 0.905  -0.002 1.731  H11 A1BXR 37 
A1BXR H16 H16 H 0 1 N N N N N N -8.978  4.698 -9.314  5.947  0.025  1.595  H16 A1BXR 38 
A1BXR H15 H17 H 0 1 N N N N N N -10.098 3.574 -10.156 5.321  -1.567 1.053  H15 A1BXR 39 
A1BXR H22 H18 H 0 1 N N N N N N -7.824  1.077 -9.022  7.320  -0.738 -0.836 H22 A1BXR 40 
A1BXR H19 H19 H 0 1 N N N N N N -8.687  2.181 -8.184  6.142  -1.870 -1.145 H19 A1BXR 41 
A1BXR H21 H21 H 0 1 N N N N N N -6.714  2.196 -11.587 3.851  -1.343 -1.347 H21 A1BXR 42 
A1BXR H20 H22 H 0 1 N N N N N N -8.339  1.431 -11.624 3.813  0.336  -1.966 H20 A1BXR 43 
# 
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 
A1BXR C1  C2  SING N N 1  
A1BXR C2  C3  DOUB Y N 2  
A1BXR C3  C4  SING Y N 3  
A1BXR C4  C5  SING N N 4  
A1BXR C5  O1  SING N N 5  
A1BXR C4  C6  DOUB Y N 6  
A1BXR C6  C7  SING Y N 7  
A1BXR C7  C8  DOUB Y N 8  
A1BXR C8  C9  SING Y N 9  
A1BXR C9  C10 DOUB Y N 10 
A1BXR C10 C11 SING N N 11 
A1BXR C11 C12 SING N N 12 
A1BXR C12 O2  DOUB N N 13 
A1BXR C12 N1  SING N N 14 
A1BXR N1  C13 SING N N 15 
A1BXR C13 C14 SING N N 16 
A1BXR C14 C15 SING N N 17 
A1BXR C15 N2  SING N N 18 
A1BXR C15 C16 SING N N 19 
A1BXR C10 C17 SING Y N 20 
A1BXR C17 N3  DOUB Y N 21 
A1BXR C2  N3  SING Y N 22 
A1BXR C6  C17 SING Y N 23 
A1BXR N1  C16 SING N N 24 
A1BXR C5  H6  SING N N 25 
A1BXR C5  H5  SING N N 26 
A1BXR C7  H8  SING N N 27 
A1BXR C8  H9  SING N N 28 
A1BXR C13 H14 SING N N 29 
A1BXR C13 H13 SING N N 30 
A1BXR C15 H17 SING N N 31 
A1BXR C1  H3  SING N N 32 
A1BXR C1  H1  SING N N 33 
A1BXR C1  H2  SING N N 34 
A1BXR C3  H4  SING N N 35 
A1BXR O1  H7  SING N N 36 
A1BXR C9  H10 SING N N 37 
A1BXR C11 H12 SING N N 38 
A1BXR C11 H11 SING N N 39 
A1BXR C14 H16 SING N N 40 
A1BXR C14 H15 SING N N 41 
A1BXR N2  H22 SING N N 42 
A1BXR N2  H19 SING N N 43 
A1BXR C16 H21 SING N N 44 
A1BXR C16 H20 SING N N 45 
# 
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 
A1BXR SMILES           ACDLabs              14.52   "NC1CCN(C1)C(=O)Cc1cccc2c1nc(C)cc2CO"                                                                                               
A1BXR InChI            InChI                1.06    "InChI=1S/C17H21N3O2/c1-11-7-13(10-21)15-4-2-3-12(17(15)19-11)8-16(22)20-6-5-14(18)9-20/h2-4,7,14,21H,5-6,8-10,18H2,1H3/t14-/m1/s1" 
A1BXR InChIKey         InChI                1.06    UTTANBJRNNPSJV-CQSZACIVSA-N                                                                                                         
A1BXR SMILES_CANONICAL CACTVS               3.385   "Cc1cc(CO)c2cccc(CC(=O)N3CC[C@@H](N)C3)c2n1"                                                                                        
A1BXR SMILES           CACTVS               3.385   "Cc1cc(CO)c2cccc(CC(=O)N3CC[CH](N)C3)c2n1"                                                                                          
A1BXR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c2cccc(c2n1)CC(=O)N3CC[C@H](C3)N)CO"                                                                                         
A1BXR SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c2cccc(c2n1)CC(=O)N3CCC(C3)N)CO"                                                                                             
# 
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 
A1BXR "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one"   
A1BXR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(3~{R})-3-azanylpyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methyl-quinolin-8-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BXR "Create component" 2025-02-20 RCSB 
A1BXR "Initial release"  2025-03-05 RCSB 
# 
