data_A1BXP
# 
_chem_comp.id                                    A1BXP 
_chem_comp.name                                  "(1s,3s)-3-amino-N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]cyclobutane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 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                        285.341 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXP 
_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        7I1Y 
_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 
A1BXP N1  N1  N 0 1 Y N N N N N -6.343  5.478 -15.902 1.176  1.289  0.502  N1  A1BXP 1  
A1BXP N3  N2  N 0 1 N N N N N N -9.480  3.182 -9.399  -5.934 1.007  -1.535 N3  A1BXP 2  
A1BXP C4  C1  C 0 1 Y N N N N N -7.752  5.456 -17.885 2.307  -0.737 -0.035 C4  A1BXP 3  
A1BXP C5  C2  C 0 1 Y N N N N N -9.039  5.230 -18.436 2.266  -2.132 -0.189 C5  A1BXP 4  
A1BXP C6  C3  C 0 1 Y N N N N N -10.079 4.850 -17.643 1.104  -2.806 0.037  C6  A1BXP 5  
A1BXP C7  C4  C 0 1 Y N N N N N -9.903  4.678 -16.262 -0.052 -2.131 0.421  C7  A1BXP 6  
A1BXP C8  C5  C 0 1 Y N N N N N -8.678  4.895 -15.676 -0.050 -0.764 0.585  C8  A1BXP 7  
A1BXP C10 C6  C 0 1 N N N N N N -8.777  3.401 -12.275 -3.665 0.236  0.872  C10 A1BXP 8  
A1BXP C13 C7  C 0 1 N N N N N N -7.686  3.161 -11.212 -3.926 1.420  -0.075 C13 A1BXP 9  
A1BXP C15 C8  C 0 1 N N N N N N -6.779  6.051 -20.161 4.761  -0.710 -0.679 C15 A1BXP 10 
A1BXP C1  C9  C 0 1 N N N N N N -3.999  6.059 -15.975 2.261  3.465  0.472  C1  A1BXP 11 
A1BXP C2  C10 C 0 1 Y N N N N N -5.315  5.838 -16.656 2.277  1.969  0.292  C2  A1BXP 12 
A1BXP C3  C11 C 0 1 Y N N N N N -7.560  5.280 -16.487 1.140  -0.038 0.356  C3  A1BXP 13 
A1BXP N2  N3  N 0 1 N N N N N N -8.436  4.707 -14.307 -1.217 -0.100 0.971  N2  A1BXP 14 
A1BXP C9  C12 C 0 1 N N N N N N -8.311  3.499 -13.705 -2.416 -0.539 0.540  C9  A1BXP 15 
A1BXP O1  O1  O 0 1 N N N N N N -7.904  2.499 -14.293 -2.489 -1.557 -0.115 O1  A1BXP 16 
A1BXP C11 C13 C 0 1 N N N N N N -9.145  4.660 -11.468 -4.949 -0.396 0.308  C11 A1BXP 17 
A1BXP C12 C14 C 0 1 N N N N N N -8.577  3.941 -10.240 -4.707 0.437  -0.962 C12 A1BXP 18 
A1BXP C14 C15 C 0 1 Y N N N N N -6.627  5.851 -18.672 3.493  -0.011 -0.262 C14 A1BXP 19 
A1BXP O2  O2  O 0 1 N N N N N N -5.554  6.327 -20.834 5.804  0.253  -0.841 O2  A1BXP 20 
A1BXP C16 C16 C 0 1 Y N N N N N -5.427  6.039 -18.046 3.461  1.344  -0.094 C16 A1BXP 21 
A1BXP H13 H1  H 0 1 N N N N N N -8.968  2.773 -8.643  -5.730 1.544  -2.364 H13 A1BXP 22 
A1BXP H12 H2  H 0 1 N N N N N N -10.185 3.790 -9.034  -6.612 0.286  -1.728 H12 A1BXP 23 
A1BXP H4  H4  H 0 1 N N N N N N -9.196  5.361 -19.496 3.153  -2.670 -0.487 H4  A1BXP 24 
A1BXP H5  H5  H 0 1 N N N N N N -11.051 4.679 -18.083 1.079  -3.878 -0.084 H5  A1BXP 25 
A1BXP H6  H6  H 0 1 N N N N N N -10.740 4.371 -15.652 -0.961 -2.688 0.594  H6  A1BXP 26 
A1BXP H8  H7  H 0 1 N N N N N N -9.570  2.645 -12.179 -3.735 0.497  1.928  H8  A1BXP 27 
A1BXP H14 H8  H 0 1 N N N N N N -6.717  3.634 -11.431 -4.548 2.200  0.364  H14 A1BXP 28 
A1BXP H15 H9  H 0 1 N N N N N N -7.526  2.106 -10.945 -3.023 1.811  -0.543 H15 A1BXP 29 
A1BXP H17 H10 H 0 1 N N N N N N -7.212  5.136 -20.591 5.047  -1.431 0.086  H17 A1BXP 30 
A1BXP H16 H11 H 0 1 N N N N N N -7.464  6.895 -20.329 4.596  -1.229 -1.623 H16 A1BXP 31 
A1BXP H1  H12 H 0 1 N N N N N N -4.108  5.875 -14.896 2.519  3.710  1.503  H1  A1BXP 32 
A1BXP H3  H13 H 0 1 N N N N N N -3.251  5.368 -16.390 2.988  3.920  -0.201 H3  A1BXP 33 
A1BXP H2  H14 H 0 1 N N N N N N -3.671  7.096 -16.139 1.267  3.848  0.245  H2  A1BXP 34 
A1BXP H7  H15 H 0 1 N N N N N N -8.350  5.522 -13.734 -1.164 0.678  1.549  H7  A1BXP 35 
A1BXP H10 H16 H 0 1 N N N N N N -8.601  5.570 -11.761 -4.873 -1.471 0.147  H10 A1BXP 36 
A1BXP H9  H17 H 0 1 N N N N N N -10.222 4.876 -11.418 -5.851 -0.111 0.851  H9  A1BXP 37 
A1BXP H11 H18 H 0 1 N N N N N N -7.967  4.636 -9.645  -4.089 -0.069 -1.704 H11 A1BXP 38 
A1BXP H18 H19 H 0 1 N N N N N N -5.721  6.441 -21.762 6.652  -0.127 -1.110 H18 A1BXP 39 
A1BXP H19 H20 H 0 1 N N N N N N -4.563  6.342 -18.618 4.352  1.930  -0.261 H19 A1BXP 40 
# 
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 
A1BXP C1  C2  SING N N 1  
A1BXP C2  N1  DOUB Y N 2  
A1BXP N1  C3  SING Y N 3  
A1BXP C3  C4  DOUB Y N 4  
A1BXP C4  C5  SING Y N 5  
A1BXP C5  C6  DOUB Y N 6  
A1BXP C6  C7  SING Y N 7  
A1BXP C7  C8  DOUB Y N 8  
A1BXP C8  N2  SING N N 9  
A1BXP N2  C9  SING N N 10 
A1BXP C9  O1  DOUB N N 11 
A1BXP C9  C10 SING N N 12 
A1BXP C10 C11 SING N N 13 
A1BXP C11 C12 SING N N 14 
A1BXP C12 N3  SING N N 15 
A1BXP C12 C13 SING N N 16 
A1BXP C4  C14 SING Y N 17 
A1BXP C14 C15 SING N N 18 
A1BXP C15 O2  SING N N 19 
A1BXP C14 C16 DOUB Y N 20 
A1BXP C2  C16 SING Y N 21 
A1BXP C3  C8  SING Y N 22 
A1BXP C10 C13 SING N N 23 
A1BXP N3  H13 SING N N 24 
A1BXP N3  H12 SING N N 25 
A1BXP C5  H4  SING N N 26 
A1BXP C6  H5  SING N N 27 
A1BXP C7  H6  SING N N 28 
A1BXP C10 H8  SING N N 29 
A1BXP C13 H14 SING N N 30 
A1BXP C13 H15 SING N N 31 
A1BXP C15 H17 SING N N 32 
A1BXP C15 H16 SING N N 33 
A1BXP C1  H1  SING N N 34 
A1BXP C1  H3  SING N N 35 
A1BXP C1  H2  SING N N 36 
A1BXP N2  H7  SING N N 37 
A1BXP C11 H10 SING N N 38 
A1BXP C11 H9  SING N N 39 
A1BXP C12 H11 SING N N 40 
A1BXP O2  H18 SING N N 41 
A1BXP C16 H19 SING N N 42 
# 
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 
A1BXP SMILES           ACDLabs              14.52   "NC1CC(C1)C(=O)Nc1cccc2c(cc(C)nc12)CO"                                                                                              
A1BXP InChI            InChI                1.06    "InChI=1S/C16H19N3O2/c1-9-5-11(8-20)13-3-2-4-14(15(13)18-9)19-16(21)10-6-12(17)7-10/h2-5,10,12,20H,6-8,17H2,1H3,(H,19,21)/t10-,12-" 
A1BXP InChIKey         InChI                1.06    PWESDAOWBFUXFF-UMSPYCQHSA-N                                                                                                         
A1BXP SMILES_CANONICAL CACTVS               3.385   "Cc1cc(CO)c2cccc(NC(=O)[C@H]3C[C@H](N)C3)c2n1"                                                                                      
A1BXP SMILES           CACTVS               3.385   "Cc1cc(CO)c2cccc(NC(=O)[CH]3C[CH](N)C3)c2n1"                                                                                        
A1BXP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c2cccc(c2n1)NC(=O)C3CC(C3)N)CO"                                                                                              
A1BXP SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(c2cccc(c2n1)NC(=O)C3CC(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 
A1BXP "SYSTEMATIC NAME" ACDLabs              14.52   "(1s,3s)-3-amino-N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]cyclobutane-1-carboxamide" 
A1BXP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-azanyl-~{N}-[4-(hydroxymethyl)-2-methyl-quinolin-8-yl]cyclobutane-1-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 
A1BXP "Create component" 2025-02-20 RCSB 
A1BXP "Initial release"  2025-03-05 RCSB 
# 
