data_A1BXI
# 
_chem_comp.id                                    A1BXI 
_chem_comp.name                                  "2-[(2,8-dimethylquinolin-4-yl)oxy]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H14 N2 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                        230.262 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXI 
_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        7I1P 
_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 
A1BXI N1  N1  N 0 1 Y N N N N N -7.200  4.190 -18.481 -2.063 1.424  -0.000 N1  A1BXI 1  
A1BXI C4  C1  C 0 1 Y N N N N N -7.096  4.127 -15.678 0.422  0.203  -0.000 C4  A1BXI 2  
A1BXI C5  C2  C 0 1 Y N N N N N -5.918  4.436 -16.418 -0.760 -0.572 -0.000 C5  A1BXI 3  
A1BXI C6  C3  C 0 1 Y N N N N N -4.676  4.718 -15.799 -0.714 -1.974 -0.001 C6  A1BXI 4  
A1BXI C7  C4  C 0 1 Y N N N N N -3.587  5.008 -16.554 -1.875 -2.686 -0.000 C7  A1BXI 5  
A1BXI C8  C5  C 0 1 Y N N N N N -3.694  5.029 -17.960 -3.109 -2.039 0.001  C8  A1BXI 6  
A1BXI C10 C6  C 0 1 Y N N N N N -6.025  4.460 -17.838 -2.013 0.088  -0.000 C10 A1BXI 7  
A1BXI C13 C7  C 0 1 N N N N N N -8.020  2.475 -12.900 4.041  -0.345 0.000  C13 A1BXI 8  
A1BXI C1  C8  C 0 1 N N N N N N -9.549  3.608 -18.490 -1.095 3.656  0.000  C1  A1BXI 9  
A1BXI C2  C9  C 0 1 Y N N N N N -8.274  3.901 -17.756 -0.972 2.154  -0.000 C2  A1BXI 10 
A1BXI C3  C10 C 0 1 Y N N N N N -8.264  3.852 -16.344 0.293  1.580  -0.000 C3  A1BXI 11 
A1BXI C9  C11 C 0 1 Y N N N N N -4.870  4.768 -18.622 -3.190 -0.681 0.000  C9  A1BXI 12 
A1BXI C11 C12 C 0 1 N N N N N N -4.938  4.792 -20.124 -4.536 -0.003 0.000  C11 A1BXI 13 
A1BXI O1  O1  O 0 1 N N N N N N -6.936  4.115 -14.323 1.643  -0.385 -0.000 O1  A1BXI 14 
A1BXI C12 C13 C 0 1 N N N N N N -8.058  3.867 -13.477 2.780  0.481  -0.000 C12 A1BXI 15 
A1BXI O2  O2  O 0 1 N N N N N N -7.635  1.529 -13.598 3.972  -1.556 0.001  O2  A1BXI 16 
A1BXI N2  N2  N 0 1 N N N N N N -8.422  2.344 -11.642 5.244  0.261  0.000  N2  A1BXI 17 
A1BXI H5  H1  H 0 1 N N N N N N -4.596  4.702 -14.722 0.237  -2.486 -0.001 H5  A1BXI 18 
A1BXI H6  H2  H 0 1 N N N N N N -2.641  5.222 -16.080 -1.839 -3.765 -0.001 H6  A1BXI 19 
A1BXI H7  H3  H 0 1 N N N N N N -2.814  5.260 -18.542 -4.016 -2.625 0.001  H7  A1BXI 20 
A1BXI H1  H4  H 0 1 N N N N N N -9.375  3.685 -19.573 -1.125 4.018  -1.027 H1  A1BXI 21 
A1BXI H2  H5  H 0 1 N N N N N N -9.888  2.591 -18.245 -2.012 3.945  0.514  H2  A1BXI 22 
A1BXI H3  H6  H 0 1 N N N N N N -10.320 4.333 -18.190 -0.238 4.091  0.515  H3  A1BXI 23 
A1BXI H4  H7  H 0 1 N N N N N N -9.161  3.602 -15.797 1.173  2.207  -0.000 H4  A1BXI 24 
A1BXI H9  H8  H 0 1 N N N N N N -4.710  3.791 -20.518 -4.860 0.161  1.028  H9  A1BXI 25 
A1BXI H10 H9  H 0 1 N N N N N N -5.949  5.089 -20.440 -4.460 0.955  -0.514 H10 A1BXI 26 
A1BXI H8  H10 H 0 1 N N N N N N -4.205  5.514 -20.513 -5.260 -0.635 -0.514 H8  A1BXI 27 
A1BXI H12 H11 H 0 1 N N N N N N -8.052  4.595 -12.653 2.758  1.110  0.890  H12 A1BXI 28 
A1BXI H11 H12 H 0 1 N N N N N N -8.981  3.985 -14.064 2.758  1.109  -0.890 H11 A1BXI 29 
A1BXI H14 H13 H 0 1 N N N N N N -8.424  1.443 -11.209 6.055  -0.270 0.000  H14 A1BXI 30 
A1BXI H13 H14 H 0 1 N N N N N N -8.723  3.147 -11.127 5.299  1.230  -0.000 H13 A1BXI 31 
# 
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 
A1BXI C1  C2  SING N N 1  
A1BXI C2  C3  DOUB Y N 2  
A1BXI C3  C4  SING Y N 3  
A1BXI C4  C5  DOUB Y N 4  
A1BXI C5  C6  SING Y N 5  
A1BXI C6  C7  DOUB Y N 6  
A1BXI C7  C8  SING Y N 7  
A1BXI C8  C9  DOUB Y N 8  
A1BXI C9  C10 SING Y N 9  
A1BXI C10 N1  DOUB Y N 10 
A1BXI C9  C11 SING N N 11 
A1BXI C4  O1  SING N N 12 
A1BXI O1  C12 SING N N 13 
A1BXI C12 C13 SING N N 14 
A1BXI C13 O2  DOUB N N 15 
A1BXI C13 N2  SING N N 16 
A1BXI C2  N1  SING Y N 17 
A1BXI C5  C10 SING Y N 18 
A1BXI C6  H5  SING N N 19 
A1BXI C7  H6  SING N N 20 
A1BXI C8  H7  SING N N 21 
A1BXI C1  H1  SING N N 22 
A1BXI C1  H2  SING N N 23 
A1BXI C1  H3  SING N N 24 
A1BXI C3  H4  SING N N 25 
A1BXI C11 H9  SING N N 26 
A1BXI C11 H10 SING N N 27 
A1BXI C11 H8  SING N N 28 
A1BXI C12 H12 SING N N 29 
A1BXI C12 H11 SING N N 30 
A1BXI N2  H14 SING N N 31 
A1BXI N2  H13 SING N N 32 
# 
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 
A1BXI SMILES           ACDLabs              14.52   "NC(=O)COc1cc(C)nc2c(C)cccc12"                                                                   
A1BXI InChI            InChI                1.06    "InChI=1S/C13H14N2O2/c1-8-4-3-5-10-11(17-7-12(14)16)6-9(2)15-13(8)10/h3-6H,7H2,1-2H3,(H2,14,16)" 
A1BXI InChIKey         InChI                1.06    DHSQEZOXPZSKGH-UHFFFAOYSA-N                                                                      
A1BXI SMILES_CANONICAL CACTVS               3.385   "Cc1cc(OCC(N)=O)c2cccc(C)c2n1"                                                                   
A1BXI SMILES           CACTVS               3.385   "Cc1cc(OCC(N)=O)c2cccc(C)c2n1"                                                                   
A1BXI SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc2c1nc(cc2OCC(=O)N)C"                                                                     
A1BXI SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc2c1nc(cc2OCC(=O)N)C"                                                                     
# 
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 
A1BXI "SYSTEMATIC NAME" ACDLabs              14.52   "2-[(2,8-dimethylquinolin-4-yl)oxy]acetamide" 
A1BXI "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(2,8-dimethylquinolin-4-yl)oxyethanamide"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BXI "Create component" 2025-02-20 RCSB 
A1BXI "Initial release"  2025-03-05 RCSB 
# 
