data_A1BXV
# 
_chem_comp.id                                    A1BXV 
_chem_comp.name                                  "N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]-3-(piperidin-4-yl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 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                        327.421 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXV 
_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        7I22 
_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 
A1BXV N1  N1  N 0 1 N N N N N N -7.853  4.601 -14.206 0.018  -0.011 0.528  N1  A1BXV 1  
A1BXV N3  N2  N 0 1 Y N N N N N -5.783  5.306 -15.814 2.436  1.384  0.249  N3  A1BXV 2  
A1BXV C4  C1  C 0 1 Y N N N N N -6.093  5.799 -18.560 4.839  0.075  -0.145 C4  A1BXV 3  
A1BXV C5  C2  C 0 1 N N N N N N -6.266  6.106 -20.026 6.154  -0.629 -0.361 C5  A1BXV 4  
A1BXV C6  C3  C 0 1 Y N N N N N -7.225  5.443 -17.769 3.643  -0.654 -0.009 C6  A1BXV 5  
A1BXV C7  C4  C 0 1 Y N N N N N -8.522  5.286 -18.316 3.632  -2.057 -0.069 C7  A1BXV 6  
A1BXV C8  C5  C 0 1 Y N N N N N -9.564  4.931 -17.517 2.458  -2.734 0.065  C8  A1BXV 7  
A1BXV C10 C6  C 0 1 Y N N N N N -8.135  4.831 -15.563 1.229  -0.679 0.329  C10 A1BXV 8  
A1BXV C13 C7  C 0 1 N N N N N N -9.098  4.070 -11.449 -3.606 -0.796 -0.019 C13 A1BXV 9  
A1BXV C15 C8  C 0 1 N N N N N N -8.117  4.754 -9.192  -6.093 -1.043 -0.088 C15 A1BXV 10 
A1BXV C17 C9  C 0 1 N N N N N N -9.132  2.463 -7.917  -6.413 1.835  -0.166 C17 A1BXV 11 
A1BXV C1  C10 C 0 1 N N N N N N -3.416  5.767 -15.895 3.499  3.571  0.194  C1  A1BXV 12 
A1BXV C2  C11 C 0 1 Y N N N N N -4.750  5.644 -16.568 3.549  2.067  0.122  C2  A1BXV 13 
A1BXV C3  C12 C 0 1 Y N N N N N -4.877  5.911 -17.947 4.775  1.438  -0.077 C3  A1BXV 14 
A1BXV O1  O1  O 0 1 N N N N N N -5.088  5.881 -20.797 7.201  0.338  -0.466 O1  A1BXV 15 
A1BXV C9  C13 C 0 1 Y N N N N N -9.375  4.701 -16.142 1.259  -2.055 0.264  C9  A1BXV 16 
A1BXV C11 C14 C 0 1 N N N N N N -7.773  3.426 -13.540 -1.142 -0.595 0.168  C11 A1BXV 17 
A1BXV O2  O2  O 0 1 N N N N N N -7.725  2.333 -14.088 -1.129 -1.655 -0.421 O2  A1BXV 18 
A1BXV C12 C15 C 0 1 N N N N N N -7.782  3.530 -12.033 -2.454 0.069  0.497  C12 A1BXV 19 
A1BXV C14 C16 C 0 1 N N N N N N -9.240  4.029 -9.929  -4.938 -0.122 0.315  C14 A1BXV 20 
A1BXV C16 C17 C 0 1 N N N N N N -8.257  4.743 -7.685  -7.423 -0.339 0.192  C16 A1BXV 21 
A1BXV N2  N3  N 0 1 N N N N N N -9.242  3.752 -7.219  -7.484 0.915  -0.570 N2  A1BXV 22 
A1BXV C18 C18 C 0 1 N N N N N N -9.422  2.615 -9.382  -5.053 1.196  -0.457 C18 A1BXV 23 
A1BXV C19 C19 C 0 1 Y N N N N N -7.018  5.195 -16.383 2.430  0.050  0.192  C19 A1BXV 24 
A1BXV H11 H1  H 0 1 N N N N N N -7.689  5.420 -13.656 0.012  0.873  0.929  H11 A1BXV 25 
A1BXV H6  H2  H 0 1 N N N N N N -7.069  5.468 -20.423 6.354  -1.291 0.481  H6  A1BXV 26 
A1BXV H5  H3  H 0 1 N N N N N N -6.553  7.163 -20.129 6.107  -1.214 -1.280 H5  A1BXV 27 
A1BXV H8  H4  H 0 1 N N N N N N -8.684  5.449 -19.371 4.554  -2.599 -0.223 H8  A1BXV 28 
A1BXV H9  H5  H 0 1 N N N N N N -10.550 4.824 -17.944 2.457  -3.812 0.018  H9  A1BXV 29 
A1BXV H15 H6  H 0 1 N N N N N N -9.198  5.119 -11.765 -3.518 -0.912 -1.099 H15 A1BXV 30 
A1BXV H14 H7  H 0 1 N N N N N N -9.921  3.478 -11.877 -3.566 -1.776 0.456  H14 A1BXV 31 
A1BXV H18 H8  H 0 1 N N N N N N -7.164  4.271 -9.454  -6.021 -1.274 -1.151 H18 A1BXV 32 
A1BXV H17 H9  H 0 1 N N N N N N -8.102  5.801 -9.530  -6.042 -1.966 0.489  H17 A1BXV 33 
A1BXV H23 H10 H 0 1 N N N N N N -8.111  2.072 -7.791  -6.504 2.766  -0.725 H23 A1BXV 34 
A1BXV H22 H11 H 0 1 N N N N N N -9.852  1.755 -7.480  -6.496 2.043  0.901  H22 A1BXV 35 
A1BXV H3  H12 H 0 1 N N N N N N -3.523  5.543 -14.823 3.344  3.978  -0.805 H3  A1BXV 36 
A1BXV H1  H13 H 0 1 N N N N N N -2.709  5.057 -16.349 2.677  3.876  0.842  H1  A1BXV 37 
A1BXV H2  H14 H 0 1 N N N N N N -3.036  6.792 -16.019 4.439  3.947  0.598  H2  A1BXV 38 
A1BXV H4  H15 H 0 1 N N N N N N -4.010  6.205 -18.520 5.675  2.027  -0.178 H4  A1BXV 39 
A1BXV H7  H16 H 0 1 N N N N N N -5.260  6.091 -21.707 8.078  -0.044 -0.606 H7  A1BXV 40 
A1BXV H10 H17 H 0 1 N N N N N N -10.219 4.417 -15.531 0.341  -2.614 0.368  H10 A1BXV 41 
A1BXV H13 H18 H 0 1 N N N N N N -7.605  2.527 -11.616 -2.494 1.049  0.022  H13 A1BXV 42 
A1BXV H12 H19 H 0 1 N N N N N N -6.967  4.203 -11.728 -2.542 0.184  1.577  H12 A1BXV 43 
A1BXV H16 H20 H 0 1 N N N N N N -10.166 4.573 -9.691  -4.988 0.077  1.386  H16 A1BXV 44 
A1BXV H20 H21 H 0 1 N N N N N N -7.279  4.505 -7.241  -8.247 -0.986 -0.107 H20 A1BXV 45 
A1BXV H19 H22 H 0 1 N N N N N N -8.577  5.742 -7.353  -7.501 -0.120 1.258  H19 A1BXV 46 
A1BXV H26 H23 H 0 1 N N N N N N -9.101  3.598 -6.241  -7.453 0.737  -1.562 H26 A1BXV 47 
A1BXV H25 H25 H 0 1 N N N N N N -8.748  1.945 -9.935  -4.964 1.000  -1.525 H25 A1BXV 48 
A1BXV H24 H26 H 0 1 N N N N N N -10.465 2.312 -9.557  -4.258 1.872  -0.143 H24 A1BXV 49 
# 
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 
A1BXV C1  C2  SING N N 1  
A1BXV C2  C3  DOUB Y N 2  
A1BXV C3  C4  SING Y N 3  
A1BXV C4  C5  SING N N 4  
A1BXV C5  O1  SING N N 5  
A1BXV C4  C6  DOUB Y N 6  
A1BXV C6  C7  SING Y N 7  
A1BXV C7  C8  DOUB Y N 8  
A1BXV C8  C9  SING Y N 9  
A1BXV C9  C10 DOUB Y N 10 
A1BXV C10 N1  SING N N 11 
A1BXV N1  C11 SING N N 12 
A1BXV C11 O2  DOUB N N 13 
A1BXV C11 C12 SING N N 14 
A1BXV C12 C13 SING N N 15 
A1BXV C13 C14 SING N N 16 
A1BXV C14 C15 SING N N 17 
A1BXV C15 C16 SING N N 18 
A1BXV C16 N2  SING N N 19 
A1BXV N2  C17 SING N N 20 
A1BXV C17 C18 SING N N 21 
A1BXV C10 C19 SING Y N 22 
A1BXV C19 N3  DOUB Y N 23 
A1BXV C2  N3  SING Y N 24 
A1BXV C6  C19 SING Y N 25 
A1BXV C14 C18 SING N N 26 
A1BXV N1  H11 SING N N 27 
A1BXV C5  H6  SING N N 28 
A1BXV C5  H5  SING N N 29 
A1BXV C7  H8  SING N N 30 
A1BXV C8  H9  SING N N 31 
A1BXV C13 H15 SING N N 32 
A1BXV C13 H14 SING N N 33 
A1BXV C15 H18 SING N N 34 
A1BXV C15 H17 SING N N 35 
A1BXV C17 H23 SING N N 36 
A1BXV C17 H22 SING N N 37 
A1BXV C1  H3  SING N N 38 
A1BXV C1  H1  SING N N 39 
A1BXV C1  H2  SING N N 40 
A1BXV C3  H4  SING N N 41 
A1BXV O1  H7  SING N N 42 
A1BXV C9  H10 SING N N 43 
A1BXV C12 H13 SING N N 44 
A1BXV C12 H12 SING N N 45 
A1BXV C14 H16 SING N N 46 
A1BXV C16 H20 SING N N 47 
A1BXV C16 H19 SING N N 48 
A1BXV N2  H26 SING N N 49 
A1BXV C18 H25 SING N N 50 
A1BXV C18 H24 SING N N 51 
# 
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 
A1BXV SMILES           ACDLabs              14.52   "Cc1nc2c(cccc2NC(=O)CCC2CCNCC2)c(CO)c1"                                                                                                  
A1BXV InChI            InChI                1.06    "InChI=1S/C19H25N3O2/c1-13-11-15(12-23)16-3-2-4-17(19(16)21-13)22-18(24)6-5-14-7-9-20-10-8-14/h2-4,11,14,20,23H,5-10,12H2,1H3,(H,22,24)" 
A1BXV InChIKey         InChI                1.06    YOACLWXNCLINNH-UHFFFAOYSA-N                                                                                                              
A1BXV SMILES_CANONICAL CACTVS               3.385   "Cc1cc(CO)c2cccc(NC(=O)CCC3CCNCC3)c2n1"                                                                                                  
A1BXV SMILES           CACTVS               3.385   "Cc1cc(CO)c2cccc(NC(=O)CCC3CCNCC3)c2n1"                                                                                                  
A1BXV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c2cccc(c2n1)NC(=O)CCC3CCNCC3)CO"                                                                                                  
A1BXV SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c2cccc(c2n1)NC(=O)CCC3CCNCC3)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 
A1BXV "SYSTEMATIC NAME" ACDLabs              14.52   "N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]-3-(piperidin-4-yl)propanamide"    
A1BXV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[4-(hydroxymethyl)-2-methyl-quinolin-8-yl]-3-piperidin-4-yl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BXV "Create component" 2025-02-20 RCSB 
A1BXV "Initial release"  2025-03-05 RCSB 
# 
