data_A1BV8
# 
_chem_comp.id                                    A1BV8 
_chem_comp.name                                  "(3M)-3-[(4P)-2-chloro-4-(6-methylpyridin-2-yl)phenyl]-1-{2-[2-(dimethylamino)ethoxy]ethyl}-1,6-naphthyridin-2(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-05 
_chem_comp.pdbx_modified_date                    2025-06-20 
_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                        462.971 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BV8 
_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        9N4U 
_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 
A1BV8 C4   C1  C  0 1 Y N N N N N -0.195 -8.322  -12.267 7.006  1.377  1.087  C4   A1BV8 1  
A1BV8 C5   C2  C  0 1 Y N N N N N 0.779  -8.615  -13.209 5.636  1.576  1.075  C5   A1BV8 2  
A1BV8 C6   C3  C  0 1 Y N N N N N 1.736  -9.567  -12.865 4.840  0.758  0.275  C6   A1BV8 3  
A1BV8 C8   C4  C  0 1 Y N N N N N 2.824  -9.927  -13.798 3.371  0.958  0.251  C8   A1BV8 4  
A1BV8 C10  C5  C  0 1 Y N N N N N 4.526  -9.297  -15.362 1.427  2.143  1.011  C10  A1BV8 5  
A1BV8 C13  C6  C  0 1 Y N N N N N 3.191  -11.265 -13.929 2.570  0.142  -0.549 C13  A1BV8 6  
A1BV8 C15  C7  C  0 1 N N N N N N 5.999  -10.995 -16.436 -0.843 1.532  0.185  C15  A1BV8 7  
A1BV8 C17  C8  C  0 1 Y N N N N N 6.978  -11.184 -18.618 -2.836 2.748  -0.492 C17  A1BV8 8  
A1BV8 C20  C9  C  0 1 Y N N N N N 9.057  -11.811 -20.282 -5.541 3.082  -0.484 C20  A1BV8 9  
A1BV8 C21  C10 C  0 1 Y N N N N N 9.244  -11.968 -18.924 -5.019 1.996  0.184  C21  A1BV8 10 
A1BV8 C22  C11 C  0 1 Y N N N N N 8.194  -11.641 -18.050 -3.637 1.819  0.205  C22  A1BV8 11 
A1BV8 C24  C12 C  0 1 N N N N N N 7.254  -11.481 -15.879 -1.727 0.593  0.882  C24  A1BV8 12 
A1BV8 C26  C13 C  0 1 N N N N N N 9.544  -12.251 -16.046 -3.915 -0.188 1.587  C26  A1BV8 13 
A1BV8 C1   C14 C  0 1 N N N N N N 0.826  -10.596 -9.454  7.257  -1.510 -1.328 C1   A1BV8 14 
A1BV8 C11  C15 C  0 1 Y N N N N N 4.892  -10.637 -15.513 0.624  1.332  0.208  C11  A1BV8 15 
A1BV8 C12  C16 C  0 1 Y N N N N N 4.209  -11.622 -14.798 1.204  0.328  -0.571 C12  A1BV8 16 
A1BV8 C16  C17 C  0 1 N N N N N N 5.879  -10.848 -17.788 -1.385 2.592  -0.491 C16  A1BV8 17 
A1BV8 C18  C18 C  0 1 Y N N N N N 6.888  -11.050 -20.011 -3.454 3.812  -1.158 C18  A1BV8 18 
A1BV8 C2   C19 C  0 1 Y N N N N N 0.803  -9.891  -10.783 6.686  -0.412 -0.469 C2   A1BV8 19 
A1BV8 C27  C20 C  0 1 N N N N N N 10.604 -11.141 -16.032 -4.316 -1.325 0.645  C27  A1BV8 20 
A1BV8 C29  C21 C  0 1 N N N N N N 10.903 -8.800  -15.573 -3.419 -3.158 -0.612 C29  A1BV8 21 
A1BV8 C3   C22 C  0 1 Y N N N N N -0.188 -8.972  -11.045 7.535  0.366  0.297  C3   A1BV8 22 
A1BV8 C30  C23 C  0 1 N N N N N N 10.749 -7.806  -14.420 -2.110 -3.878 -0.942 C30  A1BV8 23 
A1BV8 C32  C24 C  0 1 N N N N N N 12.873 -8.634  -13.565 -2.443 -5.564 0.764  C32  A1BV8 24 
A1BV8 C33  C25 C  0 1 N N N N N N 10.796 -9.346  -12.471 -0.201 -4.984 0.056  C33  A1BV8 25 
A1BV8 C9   C26 C  0 1 Y N N N N N 3.499  -8.935  -14.513 2.791  1.957  1.032  C9   A1BV8 26 
A1BV8 N19  N1  N  0 1 Y N N N N N 7.911  -11.371 -20.769 -4.764 3.936  -1.129 N19  A1BV8 27 
A1BV8 N23  N2  N  0 1 N N N N N N 8.309  -11.775 -16.675 -3.062 0.762  0.869  N23  A1BV8 28 
A1BV8 N31  N3  N  0 1 N N N N N N 11.483 -8.279  -13.231 -1.566 -4.490 0.279  N31  A1BV8 29 
A1BV8 N7   N4  N  0 1 Y N N N N N 1.725  -10.159 -11.681 5.386  -0.198 -0.467 N7   A1BV8 30 
A1BV8 O25  O1  O  0 1 N N N N N N 7.345  -11.603 -14.672 -1.247 -0.354 1.479  O25  A1BV8 31 
A1BV8 O28  O2  O  0 1 N N N N N N 10.118 -9.980  -15.356 -3.154 -2.067 0.272  O28  A1BV8 32 
A1BV8 CL14 CL1 CL 0 0 N N N N N N 4.645  -13.281 -14.943 0.206  -0.686 -1.565 CL14 A1BV8 33 
A1BV8 H1   H1  H  0 1 N N N N N N -0.957 -7.589  -12.486 7.648  1.997  1.694  H1   A1BV8 34 
A1BV8 H2   H2  H  0 1 N N N N N N 0.795  -8.125  -14.171 5.190  2.353  1.678  H2   A1BV8 35 
A1BV8 H3   H3  H  0 1 N N N N N N 5.053  -8.535  -15.916 0.978  2.917  1.616  H3   A1BV8 36 
A1BV8 H4   H4  H  0 1 N N N N N N 2.682  -12.024 -13.353 3.019  -0.634 -1.150 H4   A1BV8 37 
A1BV8 H5   H5  H  0 1 N N N N N N 9.863  -12.052 -20.959 -6.611 3.225  -0.504 H5   A1BV8 38 
A1BV8 H6   H6  H  0 1 N N N N N N 10.183 -12.337 -18.539 -5.670 1.294  0.684  H6   A1BV8 39 
A1BV8 H7   H7  H  0 1 N N N N N N 9.328  -12.558 -15.012 -4.811 0.323  1.941  H7   A1BV8 40 
A1BV8 H8   H8  H  0 1 N N N N N N 9.929  -13.112 -16.612 -3.370 -0.596 2.437  H8   A1BV8 41 
A1BV8 H9   H9  H  0 1 N N N N N N 1.679  -11.290 -9.421  7.297  -2.436 -0.755 H9   A1BV8 42 
A1BV8 H10  H10 H  0 1 N N N N N N 0.926  -9.855  -8.647  6.625  -1.652 -2.204 H10  A1BV8 43 
A1BV8 H11  H11 H  0 1 N N N N N N -0.110 -11.159 -9.321  8.263  -1.237 -1.646 H11  A1BV8 44 
A1BV8 H12  H12 H  0 1 N N N N N N 4.959  -10.481 -18.219 -0.753 3.297  -1.011 H12  A1BV8 45 
A1BV8 H13  H13 H  0 1 N N N N N N 5.977  -10.683 -20.460 -2.856 4.531  -1.697 H13  A1BV8 46 
A1BV8 H14  H14 H  0 1 N N N N N N 11.503 -11.508 -15.516 -5.022 -1.984 1.150  H14  A1BV8 47 
A1BV8 H15  H15 H  0 1 N N N N N N 10.859 -10.874 -17.068 -4.784 -0.909 -0.248 H15  A1BV8 48 
A1BV8 H16  H16 H  0 1 N N N N N N 11.962 -9.086  -15.660 -3.868 -2.781 -1.531 H16  A1BV8 49 
A1BV8 H17  H17 H  0 1 N N N N N N 10.575 -8.319  -16.506 -4.106 -3.856 -0.132 H17  A1BV8 50 
A1BV8 H18  H18 H  0 1 N N N N N N -0.949 -8.761  -10.308 8.601  0.189  0.280  H18  A1BV8 51 
A1BV8 H19  H19 H  0 1 N N N N N N 11.149 -6.829  -14.728 -2.299 -4.654 -1.684 H19  A1BV8 52 
A1BV8 H20  H20 H  0 1 N N N N N N 9.683  -7.703  -14.170 -1.392 -3.161 -1.339 H20  A1BV8 53 
A1BV8 H21  H21 H  0 1 N N N N N N 13.391 -8.982  -12.659 -2.533 -6.333 -0.002 H21  A1BV8 54 
A1BV8 H22  H22 H  0 1 N N N N N N 12.876 -9.435  -14.319 -2.017 -5.999 1.668  H22  A1BV8 55 
A1BV8 H23  H23 H  0 1 N N N N N N 13.391 -7.750  -13.967 -3.429 -5.156 0.987  H23  A1BV8 56 
A1BV8 H24  H24 H  0 1 N N N N N N 11.412 -9.636  -11.607 0.443  -4.154 -0.235 H24  A1BV8 57 
A1BV8 H25  H25 H  0 1 N N N N N N 9.821  -8.976  -12.120 0.177  -5.432 0.975  H25  A1BV8 58 
A1BV8 H26  H26 H  0 1 N N N N N N 10.644 -10.220 -13.122 -0.210 -5.733 -0.736 H26  A1BV8 59 
A1BV8 H27  H27 H  0 1 N N N N N N 3.221  -7.897  -14.403 3.412  2.585  1.654  H27  A1BV8 60 
# 
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 
A1BV8 N19  C20 DOUB Y N 1  
A1BV8 N19  C18 SING Y N 2  
A1BV8 C20  C21 SING Y N 3  
A1BV8 C18  C17 DOUB Y N 4  
A1BV8 C21  C22 DOUB Y N 5  
A1BV8 C17  C22 SING Y N 6  
A1BV8 C17  C16 SING N N 7  
A1BV8 C22  N23 SING N N 8  
A1BV8 C16  C15 DOUB N N 9  
A1BV8 N23  C26 SING N N 10 
A1BV8 N23  C24 SING N N 11 
A1BV8 C15  C24 SING N N 12 
A1BV8 C15  C11 SING N N 13 
A1BV8 C26  C27 SING N N 14 
A1BV8 C27  O28 SING N N 15 
A1BV8 C24  O25 DOUB N N 16 
A1BV8 C29  O28 SING N N 17 
A1BV8 C29  C30 SING N N 18 
A1BV8 C11  C10 DOUB Y N 19 
A1BV8 C11  C12 SING Y N 20 
A1BV8 C10  C9  SING Y N 21 
A1BV8 CL14 C12 SING N N 22 
A1BV8 C12  C13 DOUB Y N 23 
A1BV8 C9   C8  DOUB Y N 24 
A1BV8 C30  N31 SING N N 25 
A1BV8 C13  C8  SING Y N 26 
A1BV8 C8   C6  SING N N 27 
A1BV8 C32  N31 SING N N 28 
A1BV8 N31  C33 SING N N 29 
A1BV8 C5   C6  DOUB Y N 30 
A1BV8 C5   C4  SING Y N 31 
A1BV8 C6   N7  SING Y N 32 
A1BV8 C4   C3  DOUB Y N 33 
A1BV8 N7   C2  DOUB Y N 34 
A1BV8 C3   C2  SING Y N 35 
A1BV8 C2   C1  SING N N 36 
A1BV8 C4   H1  SING N N 37 
A1BV8 C5   H2  SING N N 38 
A1BV8 C10  H3  SING N N 39 
A1BV8 C13  H4  SING N N 40 
A1BV8 C20  H5  SING N N 41 
A1BV8 C21  H6  SING N N 42 
A1BV8 C26  H7  SING N N 43 
A1BV8 C26  H8  SING N N 44 
A1BV8 C1   H9  SING N N 45 
A1BV8 C1   H10 SING N N 46 
A1BV8 C1   H11 SING N N 47 
A1BV8 C16  H12 SING N N 48 
A1BV8 C18  H13 SING N N 49 
A1BV8 C27  H14 SING N N 50 
A1BV8 C27  H15 SING N N 51 
A1BV8 C29  H16 SING N N 52 
A1BV8 C29  H17 SING N N 53 
A1BV8 C3   H18 SING N N 54 
A1BV8 C30  H19 SING N N 55 
A1BV8 C30  H20 SING N N 56 
A1BV8 C32  H21 SING N N 57 
A1BV8 C32  H22 SING N N 58 
A1BV8 C32  H23 SING N N 59 
A1BV8 C33  H24 SING N N 60 
A1BV8 C33  H25 SING N N 61 
A1BV8 C33  H26 SING N N 62 
A1BV8 C9   H27 SING N N 63 
# 
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 
A1BV8 SMILES           ACDLabs              14.52   "Cc1cccc(n1)c1ccc(C2=Cc3cnccc3N(CCOCCN(C)C)C2=O)c(Cl)c1"                                                                                                  
A1BV8 InChI            InChI                1.06    "InChI=1S/C26H27ClN4O2/c1-18-5-4-6-24(29-18)19-7-8-21(23(27)16-19)22-15-20-17-28-10-9-25(20)31(26(22)32)12-14-33-13-11-30(2)3/h4-10,15-17H,11-14H2,1-3H3" 
A1BV8 InChIKey         InChI                1.06    NPOXYSJSLYNRSE-UHFFFAOYSA-N                                                                                                                               
A1BV8 SMILES_CANONICAL CACTVS               3.385   "CN(C)CCOCCN1C(=O)C(=Cc2cnccc12)c3ccc(cc3Cl)c4cccc(C)n4"                                                                                                  
A1BV8 SMILES           CACTVS               3.385   "CN(C)CCOCCN1C(=O)C(=Cc2cnccc12)c3ccc(cc3Cl)c4cccc(C)n4"                                                                                                  
A1BV8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnccc4N(C3=O)CCOCCN(C)C"                                                                                                  
A1BV8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnccc4N(C3=O)CCOCCN(C)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 
A1BV8 "SYSTEMATIC NAME" ACDLabs              14.52   "(3M)-3-[(4P)-2-chloro-4-(6-methylpyridin-2-yl)phenyl]-1-{2-[2-(dimethylamino)ethoxy]ethyl}-1,6-naphthyridin-2(1H)-one" 
A1BV8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-1-[2-[2-(dimethylamino)ethoxy]ethyl]-1,6-naphthyridin-2-one"            
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BV8 "Create component" 2025-02-05 RCSB 
A1BV8 "Initial release"  2025-06-25 RCSB 
# 
