data_A1BLA
# 
_chem_comp.id                                    A1BLA 
_chem_comp.name                                  "(5P)-N,N-dimethyl-5-(naphthalen-1-yl)-6-(pyridin-4-yl)pyrazin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-13 
_chem_comp.pdbx_modified_date                    2024-12-27 
_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                        326.394 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLA 
_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        9MHB 
_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 
A1BLA C5  C1  C 0 1 Y N N N N N -3.214 1.732  20.275 0.339  0.569  -0.503 C5  A1BLA 1  
A1BLA C6  C2  C 0 1 Y N N N N N -2.588 1.022  21.389 1.211  -0.432 -0.041 C6  A1BLA 2  
A1BLA C7  C3  C 0 1 Y N N N N N -2.900 -0.377 21.752 0.696  -1.791 0.247  C7  A1BLA 3  
A1BLA C8  C4  C 0 1 Y N N N N N -2.826 -1.394 20.702 -0.508 -1.973 0.934  C8  A1BLA 4  
A1BLA C9  C5  C 0 1 Y N N N N N -3.036 -2.721 21.021 -0.951 -3.257 1.180  C9  A1BLA 5  
A1BLA C2  C6  C 0 1 Y N N N N N -1.136 2.886  21.797 2.954  1.063  -0.120 C2  A1BLA 6  
A1BLA C3  C7  C 0 1 Y N N N N N -1.776 3.568  20.780 2.086  2.055  -0.580 C3  A1BLA 7  
A1BLA C15 C8  C 0 1 N N N N N N 0.585  2.643  23.577 4.786  2.723  -0.113 C15 A1BLA 8  
A1BLA N13 N1  N 0 1 N N N N N N -0.098 3.458  22.571 4.300  1.353  0.067  N13 A1BLA 9  
A1BLA C14 C9  C 0 1 N N N N N N 0.320  4.851  22.433 5.233  0.288  0.444  C14 A1BLA 10 
A1BLA N4  N2  N 0 1 Y N N N N N -2.805 2.996  20.034 0.808  1.788  -0.759 N4  A1BLA 11 
A1BLA C12 C10 C 0 1 Y N N N N N -3.093 -0.746 23.070 1.398  -2.928 -0.167 C12 A1BLA 12 
A1BLA C11 C11 C 0 1 Y N N N N N -3.317 -2.183 23.345 0.883  -4.175 0.121  C11 A1BLA 13 
A1BLA N10 N3  N 0 1 Y N N N N N -3.262 -3.087 22.346 -0.255 -4.302 0.776  N10 A1BLA 14 
A1BLA N1  N4  N 0 1 Y N N N N N -1.577 1.590  22.084 2.498  -0.154 0.138  N1  A1BLA 15 
A1BLA C16 C12 C 0 1 Y N N N N N -4.336 1.171  19.525 -1.093 0.267  -0.710 C16 A1BLA 16 
A1BLA C21 C13 C 0 1 Y N N N N N -4.359 0.990  18.104 -2.089 1.041  -0.066 C21 A1BLA 17 
A1BLA C25 C14 C 0 1 Y N N N N N -3.170 1.329  17.334 -1.748 2.103  0.783  C25 A1BLA 18 
A1BLA C24 C15 C 0 1 Y N N N N N -3.219 1.104  15.978 -2.732 2.828  1.386  C24 A1BLA 19 
A1BLA C23 C16 C 0 1 Y N N N N N -4.437 0.560  15.344 -4.075 2.529  1.172  C23 A1BLA 20 
A1BLA C22 C17 C 0 1 Y N N N N N -5.582 0.237  16.057 -4.442 1.504  0.354  C22 A1BLA 21 
A1BLA C20 C18 C 0 1 Y N N N N N -5.520 0.465  17.503 -3.454 0.736  -0.285 C20 A1BLA 22 
A1BLA C19 C19 C 0 1 Y N N N N N -6.701 0.146  18.290 -3.797 -0.329 -1.137 C19 A1BLA 23 
A1BLA C18 C20 C 0 1 Y N N N N N -6.689 0.364  19.647 -2.821 -1.058 -1.745 C18 A1BLA 24 
A1BLA C17 C21 C 0 1 Y N N N N N -5.468 0.891  20.272 -1.476 -0.773 -1.541 C17 A1BLA 25 
A1BLA H1  H1  H 0 1 N N N N N N -2.608 -1.108 19.683 -1.083 -1.122 1.267  H1  A1BLA 26 
A1BLA H2  H2  H 0 1 N N N N N N -3.025 -3.473 20.246 -1.880 -3.408 1.710  H2  A1BLA 27 
A1BLA H3  H3  H 0 1 N N N N N N -1.468 4.579  20.555 2.463  3.045  -0.789 H3  A1BLA 28 
A1BLA H4  H4  H 0 1 N N N N N N 1.356  3.247  24.077 4.727  3.257  0.836  H4  A1BLA 29 
A1BLA H5  H5  H 0 1 N N N N N N -0.145 2.291  24.321 5.821  2.700  -0.452 H5  A1BLA 30 
A1BLA H6  H6  H 0 1 N N N N N N 1.057  1.778  23.089 4.171  3.233  -0.855 H6  A1BLA 31 
A1BLA H7  H7  H 0 1 N N N N N N 1.139  5.060  23.137 5.234  -0.483 -0.327 H7  A1BLA 32 
A1BLA H8  H8  H 0 1 N N N N N N 0.667  5.030  21.404 6.236  0.703  0.544  H8  A1BLA 33 
A1BLA H9  H9  H 0 1 N N N N N N -0.531 5.513  22.653 4.923  -0.147 1.393  H9  A1BLA 34 
A1BLA H10 H10 H 0 1 N N N N N N -3.081 -0.016 23.866 2.330  -2.830 -0.704 H10 A1BLA 35 
A1BLA H11 H11 H 0 1 N N N N N N -3.526 -2.510 24.353 1.418  -5.058 -0.195 H11 A1BLA 36 
A1BLA H12 H12 H 0 1 N N N N N N -2.289 1.739  17.807 -0.710 2.346  0.958  H12 A1BLA 37 
A1BLA H13 H13 H 0 1 N N N N N N -2.356 1.328  15.369 -2.466 3.646  2.040  H13 A1BLA 38 
A1BLA H14 H14 H 0 1 N N N N N N -4.436 0.407  14.275 -4.836 3.118  1.661  H14 A1BLA 39 
A1BLA H15 H15 H 0 1 N N N N N N -6.465 -0.158 15.576 -5.488 1.283  0.197  H15 A1BLA 40 
A1BLA H16 H16 H 0 1 N N N N N N -7.581 -0.259 17.812 -4.836 -0.569 -1.308 H16 A1BLA 41 
A1BLA H17 H17 H 0 1 N N N N N N -7.563 0.151  20.244 -3.097 -1.874 -2.397 H17 A1BLA 42 
A1BLA H18 H18 H 0 1 N N N N N N -5.453 1.064  21.338 -0.723 -1.365 -2.038 H18 A1BLA 43 
# 
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 
A1BLA C23 C24 DOUB Y N 1  
A1BLA C23 C22 SING Y N 2  
A1BLA C24 C25 SING Y N 3  
A1BLA C22 C20 DOUB Y N 4  
A1BLA C25 C21 DOUB Y N 5  
A1BLA C20 C21 SING Y N 6  
A1BLA C20 C19 SING Y N 7  
A1BLA C21 C16 SING Y N 8  
A1BLA C19 C18 DOUB Y N 9  
A1BLA C16 C17 DOUB Y N 10 
A1BLA C16 C5  SING N N 11 
A1BLA C18 C17 SING Y N 12 
A1BLA N4  C5  DOUB Y N 13 
A1BLA N4  C3  SING Y N 14 
A1BLA C5  C6  SING Y N 15 
A1BLA C8  C9  DOUB Y N 16 
A1BLA C8  C7  SING Y N 17 
A1BLA C3  C2  DOUB Y N 18 
A1BLA C9  N10 SING Y N 19 
A1BLA C6  C7  SING N N 20 
A1BLA C6  N1  DOUB Y N 21 
A1BLA C7  C12 DOUB Y N 22 
A1BLA C2  N1  SING Y N 23 
A1BLA C2  N13 SING N N 24 
A1BLA N10 C11 DOUB Y N 25 
A1BLA C14 N13 SING N N 26 
A1BLA N13 C15 SING N N 27 
A1BLA C12 C11 SING Y N 28 
A1BLA C8  H1  SING N N 29 
A1BLA C9  H2  SING N N 30 
A1BLA C3  H3  SING N N 31 
A1BLA C15 H4  SING N N 32 
A1BLA C15 H5  SING N N 33 
A1BLA C15 H6  SING N N 34 
A1BLA C14 H7  SING N N 35 
A1BLA C14 H8  SING N N 36 
A1BLA C14 H9  SING N N 37 
A1BLA C12 H10 SING N N 38 
A1BLA C11 H11 SING N N 39 
A1BLA C25 H12 SING N N 40 
A1BLA C24 H13 SING N N 41 
A1BLA C23 H14 SING N N 42 
A1BLA C22 H15 SING N N 43 
A1BLA C19 H16 SING N N 44 
A1BLA C18 H17 SING N N 45 
A1BLA C17 H18 SING N N 46 
# 
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 
A1BLA SMILES           ACDLabs              14.52   "CN(C)c1cnc(c2cccc3ccccc23)c(n1)c1ccncc1"                                                                       
A1BLA InChI            InChI                1.06    "InChI=1S/C21H18N4/c1-25(2)19-14-23-21(20(24-19)16-10-12-22-13-11-16)18-9-5-7-15-6-3-4-8-17(15)18/h3-14H,1-2H3" 
A1BLA InChIKey         InChI                1.06    CDYRUKWQQPYHTN-UHFFFAOYSA-N                                                                                     
A1BLA SMILES_CANONICAL CACTVS               3.385   "CN(C)c1cnc(c2cccc3ccccc23)c(n1)c4ccncc4"                                                                       
A1BLA SMILES           CACTVS               3.385   "CN(C)c1cnc(c2cccc3ccccc23)c(n1)c4ccncc4"                                                                       
A1BLA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(C)c1cnc(c(n1)c2ccncc2)c3cccc4c3cccc4"                                                                       
A1BLA SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(C)c1cnc(c(n1)c2ccncc2)c3cccc4c3cccc4"                                                                       
# 
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 
A1BLA "SYSTEMATIC NAME" ACDLabs              14.52   "(5P)-N,N-dimethyl-5-(naphthalen-1-yl)-6-(pyridin-4-yl)pyrazin-2-amine" 
A1BLA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N},~{N}-dimethyl-5-naphthalen-1-yl-6-pyridin-4-yl-pyrazin-2-amine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BLA "Create component" 2024-12-13 RCSB 
A1BLA "Initial release"  2025-01-01 RCSB 
# 
