data_A1BO6
# 
_chem_comp.id                                    A1BO6 
_chem_comp.name                                  "3-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-10 
_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                        298.297 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BO6 
_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        7HV8 
_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 
A1BO6 N1  N1  N 0 1 N N N N N N 11.621 11.266 22.548 1.484  1.389  -0.043 N1  A1BO6 1  
A1BO6 N3  N2  N 0 1 Y N N N N N 11.882 16.484 20.033 -5.398 -0.537 -0.887 N3  A1BO6 2  
A1BO6 C4  C1  C 0 1 N N N N N N 13.796 14.870 19.801 -3.508 0.940  -0.040 C4  A1BO6 3  
A1BO6 C5  C2  C 0 1 Y N N N N N 12.572 15.550 19.280 -4.902 0.368  -0.024 C5  A1BO6 4  
A1BO6 C6  C3  C 0 1 Y N N N N N 11.941 15.394 18.106 -5.873 0.671  0.853  C6  A1BO6 5  
A1BO6 C7  C4  C 0 1 Y N N N N N 10.884 16.808 19.291 -6.633 -0.791 -0.561 C7  A1BO6 6  
A1BO6 C8  C5  C 0 1 Y N N N N N 10.084 12.430 24.036 2.470  -0.800 0.030  C8  A1BO6 7  
A1BO6 C10 C6  C 0 1 Y N N N N N 8.518  13.596 25.448 3.506  -2.954 0.102  C10 A1BO6 8  
A1BO6 C13 C7  C 0 1 Y N N N N N 9.492  11.214 24.397 3.749  -0.195 0.013  C13 A1BO6 9  
A1BO6 O2  O1  O 0 1 N N N N N N 9.443  8.878  23.994 4.862  1.861  -0.050 O2  A1BO6 10 
A1BO6 C14 C8  C 0 1 N N N N N N 9.953  9.961  23.796 3.797  1.273  -0.034 C14 A1BO6 11 
A1BO6 N   N3  N 0 1 N N N N N N 10.975 10.098 22.879 2.632  1.953  -0.058 N   A1BO6 12 
A1BO6 C   C9  C 0 1 N N N N N N 11.510 8.938  22.183 2.685  3.416  -0.106 C   A1BO6 13 
A1BO6 C12 C10 C 0 1 Y N N N N N 8.448  11.202 25.326 4.892  -0.988 0.042  C12 A1BO6 14 
A1BO6 C11 C11 C 0 1 Y N N N N N 7.962  12.393 25.834 4.761  -2.360 0.086  C11 A1BO6 15 
A1BO6 C9  C12 C 0 1 Y N N N N N 9.572  13.621 24.552 2.361  -2.185 0.074  C9  A1BO6 16 
A1BO6 C1  C13 C 0 1 N N N N N N 11.217 12.378 23.088 1.299  0.092  -0.002 C1  A1BO6 17 
A1BO6 C2  C14 C 0 1 N N N N N N 12.092 13.575 22.803 -0.066 -0.468 0.013  C2  A1BO6 18 
A1BO6 O   O2  O 0 1 N N N N N N 12.269 14.430 23.656 -0.229 -1.673 0.051  O   A1BO6 19 
A1BO6 N2  N4  N 0 1 N N N N N N 12.672 13.621 21.595 -1.133 0.355  -0.016 N2  A1BO6 20 
A1BO6 C3  C15 C 0 1 N N N N N N 13.695 14.613 21.293 -2.488 -0.201 -0.001 C3  A1BO6 21 
A1BO6 O1  O3  O 0 1 Y N N N N N 10.842 16.209 18.083 -6.955 -0.057 0.513  O1  A1BO6 22 
A1BO6 H6  H1  H 0 1 N N N N N N 14.670 15.509 19.606 -3.365 1.524  -0.949 H6  A1BO6 23 
A1BO6 H7  H2  H 0 1 N N N N N N 13.921 13.909 19.280 -3.368 1.581  0.830  H7  A1BO6 24 
A1BO6 H8  H3  H 0 1 N N N N N N 12.250 14.733 17.310 -5.801 1.367  1.675  H8  A1BO6 25 
A1BO6 H9  H4  H 0 1 N N N N N N 10.130 17.512 19.613 -7.290 -1.479 -1.072 H9  A1BO6 26 
A1BO6 H11 H5  H 0 1 N N N N N N 8.129  14.521 25.847 3.425  -4.030 0.137  H11 A1BO6 27 
A1BO6 H1  H6  H 0 1 N N N N N N 12.335 9.252  21.527 1.671  3.816  -0.122 H1  A1BO6 28 
A1BO6 H   H7  H 0 1 N N N N N N 11.883 8.209  22.918 3.209  3.789  0.774  H   A1BO6 29 
A1BO6 H2  H8  H 0 1 N N N N N N 10.716 8.475  21.578 3.214  3.732  -1.005 H2  A1BO6 30 
A1BO6 H13 H9  H 0 1 N N N N N N 8.021  10.263 25.647 5.871  -0.533 0.030  H13 A1BO6 31 
A1BO6 H12 H10 H 0 1 N N N N N N 7.142  12.382 26.537 5.645  -2.980 0.109  H12 A1BO6 32 
A1BO6 H10 H11 H 0 1 N N N N N N 10.000 14.566 24.251 1.389  -2.655 0.087  H10 A1BO6 33 
A1BO6 H3  H12 H 0 1 N N N N N N 12.398 12.965 20.891 -1.003 1.316  -0.046 H3  A1BO6 34 
A1BO6 H4  H13 H 0 1 N N N N N N 13.441 15.555 21.802 -2.631 -0.785 0.908  H4  A1BO6 35 
A1BO6 H5  H14 H 0 1 N N N N N N 14.666 14.248 21.660 -2.628 -0.842 -0.871 H5  A1BO6 36 
# 
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 
A1BO6 C   N   SING N N 1  
A1BO6 N   N1  SING N N 2  
A1BO6 N1  C1  DOUB N N 3  
A1BO6 C2  C1  SING N N 4  
A1BO6 O   C2  DOUB N N 5  
A1BO6 N2  C2  SING N N 6  
A1BO6 C3  N2  SING N N 7  
A1BO6 C4  C3  SING N N 8  
A1BO6 C5  C4  SING N N 9  
A1BO6 C5  C6  DOUB Y N 10 
A1BO6 C6  O1  SING Y N 11 
A1BO6 O1  C7  SING Y N 12 
A1BO6 C7  N3  DOUB Y N 13 
A1BO6 N3  C5  SING Y N 14 
A1BO6 C1  C8  SING N N 15 
A1BO6 C8  C9  DOUB Y N 16 
A1BO6 C9  C10 SING Y N 17 
A1BO6 C10 C11 DOUB Y N 18 
A1BO6 C11 C12 SING Y N 19 
A1BO6 C12 C13 DOUB Y N 20 
A1BO6 C8  C13 SING Y N 21 
A1BO6 C13 C14 SING N N 22 
A1BO6 N   C14 SING N N 23 
A1BO6 C14 O2  DOUB N N 24 
A1BO6 C4  H6  SING N N 25 
A1BO6 C4  H7  SING N N 26 
A1BO6 C6  H8  SING N N 27 
A1BO6 C7  H9  SING N N 28 
A1BO6 C10 H11 SING N N 29 
A1BO6 C   H1  SING N N 30 
A1BO6 C   H   SING N N 31 
A1BO6 C   H2  SING N N 32 
A1BO6 C12 H13 SING N N 33 
A1BO6 C11 H12 SING N N 34 
A1BO6 C9  H10 SING N N 35 
A1BO6 N2  H3  SING N N 36 
A1BO6 C3  H4  SING N N 37 
A1BO6 C3  H5  SING N N 38 
# 
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 
A1BO6 SMILES           ACDLabs              14.52   "O=C1c2ccccc2C(=NN1C)C(=O)NCCc1cocn1"                                                                                  
A1BO6 InChI            InChI                1.06    "InChI=1S/C15H14N4O3/c1-19-15(21)12-5-3-2-4-11(12)13(18-19)14(20)16-7-6-10-8-22-9-17-10/h2-5,8-9H,6-7H2,1H3,(H,16,20)" 
A1BO6 InChIKey         InChI                1.06    LDVAVSGFMNNJNN-UHFFFAOYSA-N                                                                                            
A1BO6 SMILES_CANONICAL CACTVS               3.385   "CN1N=C(C(=O)NCCc2cocn2)c3ccccc3C1=O"                                                                                  
A1BO6 SMILES           CACTVS               3.385   "CN1N=C(C(=O)NCCc2cocn2)c3ccccc3C1=O"                                                                                  
A1BO6 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN1C(=O)c2ccccc2C(=N1)C(=O)NCCc3cocn3"                                                                                
A1BO6 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN1C(=O)c2ccccc2C(=N1)C(=O)NCCc3cocn3"                                                                                
# 
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 
A1BO6 "SYSTEMATIC NAME" ACDLabs              14.52   "3-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide"   
A1BO6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-methyl-~{N}-[2-(1,3-oxazol-4-yl)ethyl]-4-oxidanylidene-phthalazine-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 
A1BO6 "Create component" 2025-01-10 RCSB 
A1BO6 "Initial release"  2025-02-26 RCSB 
# 
