data_A1BXQ
# 
_chem_comp.id                                    A1BXQ 
_chem_comp.name                                  "[(3R)-3-aminopyrrolidin-1-yl](2-{[4-(hydroxymethyl)-2-methylquinolin-8-yl]methyl}phenyl)methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H25 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                        375.464 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXQ 
_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        7I1Z 
_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 
A1BXQ N1  N1  N 0 1 N N N N N N -7.827  5.016 -10.767 3.206  0.180  0.041  N1  A1BXQ 1  
A1BXQ N3  N2  N 0 1 Y N N N N N -6.194  5.534 -15.362 -2.635 -1.055 0.563  N3  A1BXQ 2  
A1BXQ C4  C1  C 0 1 Y N N N N N -5.609  5.627 -18.114 -3.738 1.333  -0.289 C4  A1BXQ 3  
A1BXQ C5  C2  C 0 1 N N N N N N -5.259  5.679 -19.582 -4.348 2.629  -0.757 C5  A1BXQ 4  
A1BXQ C6  C3  C 0 1 Y N N N N N -6.953  5.402 -17.679 -2.454 1.305  0.286  C6  A1BXQ 5  
A1BXQ C7  C4  C 0 1 Y N N N N N -8.034  5.210 -18.577 -1.698 2.477  0.445  C7  A1BXQ 6  
A1BXQ C8  C5  C 0 1 Y N N N N N -9.293  4.995 -18.107 -0.459 2.408  1.006  C8  A1BXQ 7  
A1BXQ C10 C6  C 0 1 Y N N N N N -8.512  5.141 -15.810 -0.637 0.033  1.287  C10 A1BXQ 8  
A1BXQ C13 C7  C 0 1 Y N N N N N -9.722  7.441 -14.144 -0.323 -2.969 -0.070 C13 A1BXQ 9  
A1BXQ C15 C8  C 0 1 Y N N N N N -9.109  8.940 -12.389 1.434  -3.438 -1.636 C15 A1BXQ 10 
A1BXQ C17 C9  C 0 1 Y N N N N N -8.175  6.709 -12.458 1.771  -1.802 0.090  C17 A1BXQ 11 
A1BXQ C20 C10 C 0 1 N N N N N N -8.754  4.579 -8.636  3.960  1.578  -1.795 C20 A1BXQ 12 
A1BXQ C21 C11 C 0 1 N N R N N N -8.256  3.278 -9.270  4.902  1.758  -0.575 C21 A1BXQ 13 
A1BXQ C22 C12 C 0 1 N N N N N N -8.172  3.586 -10.757 3.991  1.300  0.591  C22 A1BXQ 14 
A1BXQ C1  C13 C 0 1 N N N N N N -3.884  5.929 -14.770 -4.595 -2.324 -0.118 C1  A1BXQ 15 
A1BXQ C2  C14 C 0 1 Y N N N N N -4.960  5.741 -15.797 -3.832 -1.033 0.027  C2  A1BXQ 16 
A1BXQ C3  C15 C 0 1 Y N N N N N -4.635  5.789 -17.168 -4.416 0.153  -0.412 C3  A1BXQ 17 
A1BXQ O1  O1  O 0 1 N N N N N N -3.922  5.258 -19.855 -5.648 2.376  -1.297 O1  A1BXQ 18 
A1BXQ C9  C16 C 0 1 Y N N N N N -9.525  4.962 -16.718 0.069  1.188  1.425  C9  A1BXQ 19 
A1BXQ C11 C17 C 0 1 N N N N N N -8.825  5.091 -14.320 -0.046 -1.274 1.749  C11 A1BXQ 20 
A1BXQ C12 C18 C 0 1 Y N N N N N -8.900  6.443 -13.627 0.477  -2.037 0.559  C12 A1BXQ 21 
A1BXQ C14 C19 C 0 1 Y N N N N N -9.821  8.678 -13.538 0.155  -3.670 -1.163 C14 A1BXQ 22 
A1BXQ C16 C20 C 0 1 Y N N N N N -8.295  7.965 -11.843 2.243  -2.505 -1.020 C16 A1BXQ 23 
A1BXQ C18 C21 C 0 1 N N N N N N -7.305  5.666 -11.823 2.633  -0.805 0.760  C18 A1BXQ 24 
A1BXQ O2  O2  O 0 1 N N N N N N -6.213  5.357 -12.303 2.825  -0.874 1.958  O2  A1BXQ 25 
A1BXQ C19 C22 C 0 1 N N N N N N -8.218  5.687 -9.517  3.148  0.320  -1.422 C19 A1BXQ 26 
A1BXQ N2  N3  N 0 1 N N N N N N -9.144  2.159 -8.957  5.295  3.164  -0.417 N2  A1BXQ 27 
A1BXQ C23 C23 C 0 1 Y N N N N N -7.203  5.361 -16.275 -1.919 0.063  0.712  C23 A1BXQ 28 
A1BXQ H6  H1  H 0 1 N N N N N N -5.951  5.023 -20.130 -4.432 3.316  0.085  H6  A1BXQ 29 
A1BXQ H5  H2  H 0 1 N N N N N N -5.379  6.714 -19.934 -3.716 3.072  -1.526 H5  A1BXQ 30 
A1BXQ H8  H3  H 0 1 N N N N N N -7.857  5.235 -19.642 -2.096 3.428  0.123  H8  A1BXQ 31 
A1BXQ H9  H4  H 0 1 N N N N N N -10.111 4.850 -18.797 0.122  3.310  1.127  H9  A1BXQ 32 
A1BXQ H13 H5  H 0 1 N N N N N N -10.294 7.243 -15.038 -1.322 -3.154 0.294  H13 A1BXQ 33 
A1BXQ H15 H6  H 0 1 N N N N N N -9.186  9.907 -11.914 1.798  -3.982 -2.495 H15 A1BXQ 34 
A1BXQ H20 H7  H 0 1 N N N N N N -8.367  4.681 -7.611  3.304  2.441  -1.907 H20 A1BXQ 35 
A1BXQ H19 H8  H 0 1 N N N N N N -9.854  4.601 -8.616  4.536  1.412  -2.706 H19 A1BXQ 36 
A1BXQ H21 H9  H 0 1 N N N N N N -7.245  3.065 -8.893  5.779  1.116  -0.661 H21 A1BXQ 37 
A1BXQ H25 H10 H 0 1 N N N N N N -7.390  2.985 -11.244 3.331  2.112  0.897  H25 A1BXQ 38 
A1BXQ H24 H11 H 0 1 N N N N N N -9.136  3.406 -11.255 4.594  0.963  1.434  H24 A1BXQ 39 
A1BXQ H3  H12 H 0 1 N N N N N N -4.321  5.860 -13.763 -4.366 -2.776 -1.083 H3  A1BXQ 40 
A1BXQ H1  H13 H 0 1 N N N N N N -3.120  5.147 -14.892 -4.308 -3.007 0.681  H1  A1BXQ 41 
A1BXQ H2  H14 H 0 1 N N N N N N -3.421  6.918 -14.901 -5.665 -2.122 -0.056 H2  A1BXQ 42 
A1BXQ H4  H15 H 0 1 N N N N N N -3.612  5.954 -17.472 -5.403 0.140  -0.849 H4  A1BXQ 43 
A1BXQ H7  H16 H 0 1 N N N N N N -3.757  5.311 -20.789 -6.101 3.168  -1.618 H7  A1BXQ 44 
A1BXQ H10 H17 H 0 1 N N N N N N -10.529 4.791 -16.358 1.054  1.160  1.867  H10 A1BXQ 45 
A1BXQ H11 H18 H 0 1 N N N N N N -9.796  4.589 -14.193 0.772  -1.078 2.442  H11 A1BXQ 46 
A1BXQ H12 H19 H 0 1 N N N N N N -8.039  4.499 -13.827 -0.814 -1.864 2.250  H12 A1BXQ 47 
A1BXQ H14 H20 H 0 1 N N N N N N -10.457 9.440 -13.965 -0.473 -4.401 -1.650 H14 A1BXQ 48 
A1BXQ H16 H21 H 0 1 N N N N N N -7.747  8.171 -10.936 3.238  -2.319 -1.395 H16 A1BXQ 49 
A1BXQ H18 H22 H 0 1 N N N N N N -7.348  6.169 -9.047  3.585  -0.559 -1.896 H18 A1BXQ 50 
A1BXQ H17 H23 H 0 1 N N N N N N -8.996  6.441 -9.709  2.112  0.439  -1.741 H17 A1BXQ 51 
A1BXQ H26 H24 H 0 1 N N N N N N -8.794  1.325 -9.384  5.907  3.281  0.377  H26 A1BXQ 52 
A1BXQ H22 H25 H 0 1 N N N N N N -9.186  2.034 -7.966  5.723  3.517  -1.259 H22 A1BXQ 53 
# 
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 
A1BXQ C1  C2  SING N N 1  
A1BXQ C2  C3  DOUB Y N 2  
A1BXQ C3  C4  SING Y N 3  
A1BXQ C4  C5  SING N N 4  
A1BXQ C5  O1  SING N N 5  
A1BXQ C4  C6  DOUB Y N 6  
A1BXQ C6  C7  SING Y N 7  
A1BXQ C7  C8  DOUB Y N 8  
A1BXQ C8  C9  SING Y N 9  
A1BXQ C9  C10 DOUB Y N 10 
A1BXQ C10 C11 SING N N 11 
A1BXQ C11 C12 SING N N 12 
A1BXQ C12 C13 DOUB Y N 13 
A1BXQ C13 C14 SING Y N 14 
A1BXQ C14 C15 DOUB Y N 15 
A1BXQ C15 C16 SING Y N 16 
A1BXQ C16 C17 DOUB Y N 17 
A1BXQ C17 C18 SING N N 18 
A1BXQ C18 O2  DOUB N N 19 
A1BXQ C18 N1  SING N N 20 
A1BXQ N1  C19 SING N N 21 
A1BXQ C19 C20 SING N N 22 
A1BXQ C20 C21 SING N N 23 
A1BXQ C21 N2  SING N N 24 
A1BXQ C21 C22 SING N N 25 
A1BXQ C10 C23 SING Y N 26 
A1BXQ C23 N3  DOUB Y N 27 
A1BXQ C2  N3  SING Y N 28 
A1BXQ C6  C23 SING Y N 29 
A1BXQ C12 C17 SING Y N 30 
A1BXQ N1  C22 SING N N 31 
A1BXQ C5  H6  SING N N 32 
A1BXQ C5  H5  SING N N 33 
A1BXQ C7  H8  SING N N 34 
A1BXQ C8  H9  SING N N 35 
A1BXQ C13 H13 SING N N 36 
A1BXQ C15 H15 SING N N 37 
A1BXQ C20 H20 SING N N 38 
A1BXQ C20 H19 SING N N 39 
A1BXQ C21 H21 SING N N 40 
A1BXQ C22 H25 SING N N 41 
A1BXQ C22 H24 SING N N 42 
A1BXQ C1  H3  SING N N 43 
A1BXQ C1  H1  SING N N 44 
A1BXQ C1  H2  SING N N 45 
A1BXQ C3  H4  SING N N 46 
A1BXQ O1  H7  SING N N 47 
A1BXQ C9  H10 SING N N 48 
A1BXQ C11 H11 SING N N 49 
A1BXQ C11 H12 SING N N 50 
A1BXQ C14 H14 SING N N 51 
A1BXQ C16 H16 SING N N 52 
A1BXQ C19 H18 SING N N 53 
A1BXQ C19 H17 SING N N 54 
A1BXQ N2  H26 SING N N 55 
A1BXQ N2  H22 SING N N 56 
# 
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 
A1BXQ SMILES           ACDLabs              14.52   "NC1CCN(C1)C(=O)c1ccccc1Cc1cccc2c1nc(C)cc2CO"                                                                                                               
A1BXQ InChI            InChI                1.06    "InChI=1S/C23H25N3O2/c1-15-11-18(14-27)20-8-4-6-17(22(20)25-15)12-16-5-2-3-7-21(16)23(28)26-10-9-19(24)13-26/h2-8,11,19,27H,9-10,12-14,24H2,1H3/t19-/m1/s1" 
A1BXQ InChIKey         InChI                1.06    YLEIQVSNUNQEJJ-LJQANCHMSA-N                                                                                                                                 
A1BXQ SMILES_CANONICAL CACTVS               3.385   "Cc1cc(CO)c2cccc(Cc3ccccc3C(=O)N4CC[C@@H](N)C4)c2n1"                                                                                                        
A1BXQ SMILES           CACTVS               3.385   "Cc1cc(CO)c2cccc(Cc3ccccc3C(=O)N4CC[CH](N)C4)c2n1"                                                                                                          
A1BXQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c2cccc(c2n1)Cc3ccccc3C(=O)N4CC[C@H](C4)N)CO"                                                                                                         
A1BXQ SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c2cccc(c2n1)Cc3ccccc3C(=O)N4CCC(C4)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 
A1BXQ "SYSTEMATIC NAME" ACDLabs              14.52   "[(3R)-3-aminopyrrolidin-1-yl](2-{[4-(hydroxymethyl)-2-methylquinolin-8-yl]methyl}phenyl)methanone"       
A1BXQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(3~{R})-3-azanylpyrrolidin-1-yl]-[2-[[4-(hydroxymethyl)-2-methyl-quinolin-8-yl]methyl]phenyl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BXQ "Create component" 2025-02-20 RCSB 
A1BXQ "Initial release"  2025-03-05 RCSB 
# 
