data_A1BXS
# 
_chem_comp.id                                    A1BXS 
_chem_comp.name                                  "1-[(3S)-3-(aminomethyl)pyrrolidin-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                               "C18 H23 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                        313.394 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXS 
_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        7I21 
_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 
A1BXS N1  N1  N 0 1 N N N N N N -8.263  3.790 -12.225 2.710  0.178  0.083  N1  A1BXS 1  
A1BXS N3  N2  N 0 1 Y N N N N N -6.345  5.408 -15.942 -1.490 -0.997 0.626  N3  A1BXS 2  
A1BXS C4  C1  C 0 1 Y N N N N N -6.302  5.196 -18.747 -4.035 -0.331 -0.228 C4  A1BXS 3  
A1BXS C5  C2  C 0 1 N N N N N N -6.255  5.088 -20.252 -5.424 0.020  -0.694 C5  A1BXS 4  
A1BXS C6  C3  C 0 1 Y N N N N N -7.508  4.919 -18.032 -3.068 0.669  -0.019 C6  A1BXS 5  
A1BXS C7  C4  C 0 1 Y N N N N N -8.712  4.524 -18.669 -3.360 2.026  -0.235 C7  A1BXS 6  
A1BXS C8  C5  C 0 1 Y N N N N N -9.832  4.269 -17.941 -2.397 2.964  -0.021 C8  A1BXS 7  
A1BXS C10 C6  C 0 1 Y N N N N N -8.666  4.766 -15.868 -0.806 1.291  0.630  C10 A1BXS 8  
A1BXS C13 C7  C 0 1 N N N N N N -8.242  5.045 -11.452 3.405  0.089  1.375  C13 A1BXS 9  
A1BXS C15 C8  C 0 1 N N S N N N -8.067  3.196 -9.932  5.054  0.057  -0.398 C15 A1BXS 10 
A1BXS C17 C9  C 0 1 N N N N N N -8.209  2.614 -11.341 3.647  -0.211 -0.986 C17 A1BXS 11 
A1BXS C1  C10 C 0 1 N N N N N N -4.022  6.072 -15.866 -2.016 -3.371 0.678  C1  A1BXS 12 
A1BXS C2  C11 C 0 1 Y N N N N N -5.243  5.660 -16.633 -2.389 -1.932 0.431  C2  A1BXS 13 
A1BXS C3  C12 C 0 1 Y N N N N N -5.190  5.562 -18.036 -3.679 -1.630 0.001  C3  A1BXS 14 
A1BXS O1  O1  O 0 1 N N N N N N -5.119  5.731 -20.825 -6.199 -1.174 -0.826 O1  A1BXS 15 
A1BXS C9  C13 C 0 1 Y N N N N N -9.801  4.389 -16.536 -1.124 2.596  0.410  C9  A1BXS 16 
A1BXS C11 C14 C 0 1 N N N N N N -8.696  4.916 -14.362 0.577  0.917  1.096  C11 A1BXS 17 
A1BXS C12 C15 C 0 1 N N N N N N -8.327  3.680 -13.568 1.426  0.549  -0.094 C12 A1BXS 18 
A1BXS O2  O2  O 0 1 N N N N N N -8.079  2.620 -14.109 0.954  0.587  -1.210 O2  A1BXS 19 
A1BXS C14 C16 C 0 1 N N N N N N -8.634  4.611 -10.065 4.855  -0.354 1.085  C14 A1BXS 20 
A1BXS C16 C17 C 0 1 N N N N N N -8.748  2.361 -8.851  6.108  -0.822 -1.074 C16 A1BXS 21 
A1BXS N2  N3  N 0 1 N N N N N N -10.082 1.876 -9.197  7.442  -0.457 -0.577 N2  A1BXS 22 
A1BXS C18 C18 C 0 1 Y N N N N N -7.483  5.041 -16.612 -1.774 0.293  0.419  C18 A1BXS 23 
A1BXS H6  H1  H 0 1 N N N N N N -6.229  4.023 -20.526 -5.896 0.680  0.034  H6  A1BXS 24 
A1BXS H5  H2  H 0 1 N N N N N N -7.164  5.551 -20.664 -5.367 0.525  -1.659 H5  A1BXS 25 
A1BXS H8  H3  H 0 1 N N N N N N -8.740  4.425 -19.744 -4.343 2.323  -0.569 H8  A1BXS 26 
A1BXS H9  H4  H 0 1 N N N N N N -10.744 3.975 -18.438 -2.622 4.007  -0.187 H9  A1BXS 27 
A1BXS H14 H5  H 0 1 N N N N N N -7.237  5.491 -11.455 3.407  1.064  1.864  H14 A1BXS 28 
A1BXS H13 H6  H 0 1 N N N N N N -8.965  5.768 -11.857 2.913  -0.646 2.011  H13 A1BXS 29 
A1BXS H17 H7  H 0 1 N N N N N N -6.996  3.271 -9.693  5.317  1.112  -0.479 H17 A1BXS 30 
A1BXS H23 H8  H 0 1 N N N N N N -7.344  1.981 -11.589 3.531  -1.268 -1.226 H23 A1BXS 31 
A1BXS H22 H9  H 0 1 N N N N N N -9.132  2.022 -11.425 3.484  0.400  -1.874 H22 A1BXS 32 
A1BXS H3  H10 H 0 1 N N N N N N -4.255  6.099 -14.791 -1.621 -3.807 -0.239 H3  A1BXS 33 
A1BXS H1  H11 H 0 1 N N N N N N -3.214  5.348 -16.047 -1.257 -3.420 1.460  H1  A1BXS 34 
A1BXS H2  H12 H 0 1 N N N N N N -3.701  7.071 -16.197 -2.899 -3.926 0.994  H2  A1BXS 35 
A1BXS H4  H13 H 0 1 N N N N N N -4.267  5.777 -18.555 -4.397 -2.422 -0.150 H4  A1BXS 36 
A1BXS H7  H14 H 0 1 N N N N N N -5.141  5.632 -21.770 -7.107 -1.023 -1.123 H7  A1BXS 37 
A1BXS H10 H15 H 0 1 N N N N N N -10.697 4.178 -15.971 -0.377 3.359  0.573  H10 A1BXS 38 
A1BXS H12 H16 H 0 1 N N N N N N -7.992  5.715 -14.089 1.027  1.764  1.615  H12 A1BXS 39 
A1BXS H11 H17 H 0 1 N N N N N N -9.715  5.211 -14.073 0.515  0.067  1.775  H11 A1BXS 40 
A1BXS H16 H18 H 0 1 N N N N N N -8.194  5.279 -9.310  5.556  0.176  1.730  H16 A1BXS 41 
A1BXS H15 H19 H 0 1 N N N N N N -9.728  4.603 -9.955  4.960  -1.432 1.204  H15 A1BXS 42 
A1BXS H19 H20 H 0 1 N N N N N N -8.111  1.489 -8.641  5.909  -1.869 -0.845 H19 A1BXS 43 
A1BXS H18 H21 H 0 1 N N N N N N -8.834  2.979 -7.945  6.068  -0.672 -2.153 H18 A1BXS 44 
A1BXS H24 H22 H 0 1 N N N N N N -10.451 1.342 -8.436  7.484  -0.526 0.428  H24 A1BXS 45 
A1BXS H20 H23 H 0 1 N N N N N N -10.683 2.654 -9.380  8.156  -1.024 -1.009 H20 A1BXS 46 
# 
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 
A1BXS C1  C2  SING N N 1  
A1BXS C2  C3  DOUB Y N 2  
A1BXS C3  C4  SING Y N 3  
A1BXS C4  C5  SING N N 4  
A1BXS C5  O1  SING N N 5  
A1BXS C4  C6  DOUB Y N 6  
A1BXS C6  C7  SING Y N 7  
A1BXS C7  C8  DOUB Y N 8  
A1BXS C8  C9  SING Y N 9  
A1BXS C9  C10 DOUB Y N 10 
A1BXS C10 C11 SING N N 11 
A1BXS C11 C12 SING N N 12 
A1BXS C12 O2  DOUB N N 13 
A1BXS C12 N1  SING N N 14 
A1BXS N1  C13 SING N N 15 
A1BXS C13 C14 SING N N 16 
A1BXS C14 C15 SING N N 17 
A1BXS C15 C16 SING N N 18 
A1BXS C16 N2  SING N N 19 
A1BXS C15 C17 SING N N 20 
A1BXS C10 C18 SING Y N 21 
A1BXS C18 N3  DOUB Y N 22 
A1BXS C2  N3  SING Y N 23 
A1BXS C6  C18 SING Y N 24 
A1BXS N1  C17 SING N N 25 
A1BXS C5  H6  SING N N 26 
A1BXS C5  H5  SING N N 27 
A1BXS C7  H8  SING N N 28 
A1BXS C8  H9  SING N N 29 
A1BXS C13 H14 SING N N 30 
A1BXS C13 H13 SING N N 31 
A1BXS C15 H17 SING N N 32 
A1BXS C17 H23 SING N N 33 
A1BXS C17 H22 SING N N 34 
A1BXS C1  H3  SING N N 35 
A1BXS C1  H1  SING N N 36 
A1BXS C1  H2  SING N N 37 
A1BXS C3  H4  SING N N 38 
A1BXS O1  H7  SING N N 39 
A1BXS C9  H10 SING N N 40 
A1BXS C11 H12 SING N N 41 
A1BXS C11 H11 SING N N 42 
A1BXS C14 H16 SING N N 43 
A1BXS C14 H15 SING N N 44 
A1BXS C16 H19 SING N N 45 
A1BXS C16 H18 SING N N 46 
A1BXS N2  H24 SING N N 47 
A1BXS N2  H20 SING N N 48 
# 
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 
A1BXS SMILES           ACDLabs              14.52   "NCC1CCN(C1)C(=O)Cc1cccc2c1nc(C)cc2CO"                                                                                                 
A1BXS InChI            InChI                1.06    "InChI=1S/C18H23N3O2/c1-12-7-15(11-22)16-4-2-3-14(18(16)20-12)8-17(23)21-6-5-13(9-19)10-21/h2-4,7,13,22H,5-6,8-11,19H2,1H3/t13-/m0/s1" 
A1BXS InChIKey         InChI                1.06    LTNTUVLYAZVEDA-ZDUSSCGKSA-N                                                                                                            
A1BXS SMILES_CANONICAL CACTVS               3.385   "Cc1cc(CO)c2cccc(CC(=O)N3CC[C@@H](CN)C3)c2n1"                                                                                          
A1BXS SMILES           CACTVS               3.385   "Cc1cc(CO)c2cccc(CC(=O)N3CC[CH](CN)C3)c2n1"                                                                                            
A1BXS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c2cccc(c2n1)CC(=O)N3CC[C@H](C3)CN)CO"                                                                                           
A1BXS SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c2cccc(c2n1)CC(=O)N3CCC(C3)CN)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 
A1BXS "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one"  
A1BXS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(3~{S})-3-(aminomethyl)pyrrolidin-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 
A1BXS "Create component" 2025-02-20 RCSB 
A1BXS "Initial release"  2025-03-05 RCSB 
# 
