data_A1BG0
# 
_chem_comp.id                                    A1BG0 
_chem_comp.name                                  "(2P)-2-(2-methoxypyridin-4-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-11 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        308.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BG0 
_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        7HOR 
_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 
A1BG0 N1  N1  N 0 1 N N N N N N -8.822  4.587 -14.073 -2.199 1.014  -0.104 N1  A1BG0 1  
A1BG0 N3  N2  N 0 1 Y N N N N N -8.648  5.397 -10.601 -4.944 -1.248 -0.134 N3  A1BG0 2  
A1BG0 C4  C1  C 0 1 Y N N N N N -6.493  6.448 -17.171 1.957  0.324  0.357  C4  A1BG0 3  
A1BG0 C5  C2  C 0 1 Y N N N N N -7.786  5.734 -17.399 1.447  1.700  0.148  C5  A1BG0 4  
A1BG0 C6  C3  C 0 1 Y N N N N N -8.127  5.437 -18.721 2.326  2.779  0.142  C6  A1BG0 5  
A1BG0 C7  C4  C 0 1 Y N N N N N -9.302  4.785 -19.040 1.847  4.059  -0.053 C7  A1BG0 6  
A1BG0 C8  C5  C 0 1 Y N N N N N -10.176 4.419 -18.046 0.493  4.280  -0.243 C8  A1BG0 7  
A1BG0 C10 C6  C 0 1 Y N N N N N -8.690  5.360 -16.382 0.073  1.923  -0.050 C10 A1BG0 8  
A1BG0 C13 C7  C 0 1 Y N N N N N -9.169  3.684 -11.764 -2.755 -1.427 -0.061 C13 A1BG0 9  
A1BG0 C15 C8  C 0 1 Y N N N N N -8.509  5.793 -11.885 -4.452 0.018  -0.150 C15 A1BG0 10 
A1BG0 C17 C9  C 0 1 Y N N N N N -4.991  8.241 -17.651 1.989  -1.737 1.577  C17 A1BG0 11 
A1BG0 C1  C10 C 0 1 N N N N N N -2.253  6.936 -14.970 4.728  -3.388 -0.791 C1  A1BG0 12 
A1BG0 O1  O1  O 0 1 N N N N N N -3.447  6.179 -15.233 4.305  -2.054 -1.082 O1  A1BG0 13 
A1BG0 C2  C11 C 0 1 Y N N N N N -4.346  6.671 -16.120 3.369  -1.512 -0.262 C2  A1BG0 14 
A1BG0 C3  C12 C 0 1 Y N N N N N -5.533  5.967 -16.283 2.920  -0.220 -0.495 C3  A1BG0 15 
A1BG0 C9  C13 C 0 1 Y N N N N N -9.876  4.703 -16.730 -0.394 3.223  -0.240 C9  A1BG0 16 
A1BG0 C11 C14 C 0 1 N N N N N N -8.491  5.603 -14.910 -0.871 0.787  -0.052 C11 A1BG0 17 
A1BG0 O2  O2  O 0 1 N N N N N N -8.056  6.662 -14.489 -0.451 -0.353 -0.006 O2  A1BG0 18 
A1BG0 C12 C15 C 0 1 Y N N N N N -8.833  4.688 -12.672 -3.098 -0.068 -0.106 C12 A1BG0 19 
A1BG0 N2  N3  N 0 1 Y N N N N N -9.065  4.096 -10.510 -3.858 -2.131 -0.073 N2  A1BG0 20 
A1BG0 C14 C16 C 0 1 N N N N N N -8.435  6.177 -9.385  -6.359 -1.624 -0.168 C14 A1BG0 21 
A1BG0 C16 C17 C 0 1 Y N N N N N -6.196  7.601 -17.871 1.490  -0.462 1.417  C16 A1BG0 22 
A1BG0 N4  N4  N 0 1 Y N N N N N -4.066  7.778 -16.783 2.896  -2.221 0.749  N4  A1BG0 23 
A1BG0 H9  H1  H 0 1 N N N N N N -9.075  3.709 -14.480 -2.534 1.923  -0.137 H9  A1BG0 24 
A1BG0 H5  H2  H 0 1 N N N N N N -7.454  5.725 -19.515 3.383  2.615  0.289  H5  A1BG0 25 
A1BG0 H6  H3  H 0 1 N N N N N N -9.533  4.563 -20.071 2.532  4.894  -0.057 H6  A1BG0 26 
A1BG0 H7  H4  H 0 1 N N N N N N -11.096 3.910 -18.294 0.129  5.286  -0.394 H7  A1BG0 27 
A1BG0 H10 H5  H 0 1 N N N N N N -9.477  2.689 -12.050 -1.752 -1.825 -0.018 H10 A1BG0 28 
A1BG0 H14 H6  H 0 1 N N N N N N -8.207  6.770 -12.233 -5.033 0.927  -0.191 H14 A1BG0 29 
A1BG0 H16 H7  H 0 1 N N N N N N -4.780  9.149 -18.196 1.630  -2.351 2.390  H16 A1BG0 30 
A1BG0 H1  H8  H 0 1 N N N N N N -1.635  6.402 -14.233 5.159  -3.422 0.209  H1  A1BG0 31 
A1BG0 H2  H9  H 0 1 N N N N N N -1.685  7.061 -15.904 3.871  -4.059 -0.841 H2  A1BG0 32 
A1BG0 H3  H10 H 0 1 N N N N N N -2.526  7.925 -14.572 5.476  -3.699 -1.520 H3  A1BG0 33 
A1BG0 H4  H11 H 0 1 N N N N N N -5.709  5.058 -15.728 3.309  0.356  -1.321 H4  A1BG0 34 
A1BG0 H8  H12 H 0 1 N N N N N N -10.569 4.413 -15.954 -1.449 3.402  -0.388 H8  A1BG0 35 
A1BG0 H11 H13 H 0 1 N N N N N N -8.659  5.555 -8.506  -6.679 -1.742 -1.203 H11 A1BG0 36 
A1BG0 H13 H14 H 0 1 N N N N N N -7.387  6.510 -9.342  -6.498 -2.565 0.365  H13 A1BG0 37 
A1BG0 H12 H15 H 0 1 N N N N N N -9.098  7.054 -9.392  -6.954 -0.845 0.309  H12 A1BG0 38 
A1BG0 H15 H16 H 0 1 N N N N N N -6.901  8.000 -18.586 0.749  -0.075 2.100  H15 A1BG0 39 
# 
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 
A1BG0 C1  O1  SING N N 1  
A1BG0 O1  C2  SING N N 2  
A1BG0 C2  C3  DOUB Y N 3  
A1BG0 C3  C4  SING Y N 4  
A1BG0 C4  C5  SING N N 5  
A1BG0 C5  C6  DOUB Y N 6  
A1BG0 C6  C7  SING Y N 7  
A1BG0 C7  C8  DOUB Y N 8  
A1BG0 C8  C9  SING Y N 9  
A1BG0 C9  C10 DOUB Y N 10 
A1BG0 C10 C11 SING N N 11 
A1BG0 C11 O2  DOUB N N 12 
A1BG0 C11 N1  SING N N 13 
A1BG0 N1  C12 SING N N 14 
A1BG0 C12 C13 SING Y N 15 
A1BG0 C13 N2  DOUB Y N 16 
A1BG0 N2  N3  SING Y N 17 
A1BG0 N3  C14 SING N N 18 
A1BG0 N3  C15 SING Y N 19 
A1BG0 C4  C16 DOUB Y N 20 
A1BG0 C16 C17 SING Y N 21 
A1BG0 C17 N4  DOUB Y N 22 
A1BG0 C2  N4  SING Y N 23 
A1BG0 C5  C10 SING Y N 24 
A1BG0 C12 C15 DOUB Y N 25 
A1BG0 N1  H9  SING N N 26 
A1BG0 C6  H5  SING N N 27 
A1BG0 C7  H6  SING N N 28 
A1BG0 C8  H7  SING N N 29 
A1BG0 C13 H10 SING N N 30 
A1BG0 C15 H14 SING N N 31 
A1BG0 C17 H16 SING N N 32 
A1BG0 C1  H1  SING N N 33 
A1BG0 C1  H2  SING N N 34 
A1BG0 C1  H3  SING N N 35 
A1BG0 C3  H4  SING N N 36 
A1BG0 C9  H8  SING N N 37 
A1BG0 C14 H11 SING N N 38 
A1BG0 C14 H13 SING N N 39 
A1BG0 C14 H12 SING N N 40 
A1BG0 C16 H15 SING N N 41 
# 
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 
A1BG0 SMILES           ACDLabs              14.52   "O=C(Nc1cn(C)nc1)c1ccccc1c1ccnc(OC)c1"                                                                             
A1BG0 InChI            InChI                1.06    "InChI=1S/C17H16N4O2/c1-21-11-13(10-19-21)20-17(22)15-6-4-3-5-14(15)12-7-8-18-16(9-12)23-2/h3-11H,1-2H3,(H,20,22)" 
A1BG0 InChIKey         InChI                1.06    AACDVFMAAOMMMJ-UHFFFAOYSA-N                                                                                        
A1BG0 SMILES_CANONICAL CACTVS               3.385   "COc1cc(ccn1)c2ccccc2C(=O)Nc3cnn(C)c3"                                                                             
A1BG0 SMILES           CACTVS               3.385   "COc1cc(ccn1)c2ccccc2C(=O)Nc3cnn(C)c3"                                                                             
A1BG0 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)NC(=O)c2ccccc2c3ccnc(c3)OC"                                                                             
A1BG0 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)NC(=O)c2ccccc2c3ccnc(c3)OC"                                                                             
# 
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 
A1BG0 "SYSTEMATIC NAME" ACDLabs              14.52   "(2P)-2-(2-methoxypyridin-4-yl)-N-(1-methyl-1H-pyrazol-4-yl)benzamide" 
A1BG0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-(2-methoxypyridin-4-yl)-~{N}-(1-methylpyrazol-4-yl)benzamide"       
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BG0 "Create component" 2024-11-11 RCSB 
A1BG0 "Initial release"  2025-02-26 RCSB 
# 
