data_HZO
# 
_chem_comp.id                                    HZO 
_chem_comp.name                                  "2,2-dimethyl-1,3-dihydrobenzo[a]phenanthridin-4-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-03-05 
_chem_comp.pdbx_modified_date                    2022-12-16 
_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                        275.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HZO 
_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        7E8Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.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 
HZO C10 C1  C 0 1 Y N N 80.492 -4.845 -30.175 -0.876 -1.987 -0.058 C10 HZO 1  
HZO C13 C2  C 0 1 Y N N 82.205 -2.823 -29.193 -3.103 -0.265 -0.149 C13 HZO 2  
HZO C15 C3  C 0 1 Y N N 83.775 -0.941 -29.462 -4.107 1.895  0.086  C15 HZO 3  
HZO C17 C4  C 0 1 Y N N 82.826 -2.078 -31.390 -1.766 1.627  0.534  C17 HZO 4  
HZO C20 C5  C 0 1 Y N N 80.908 -4.352 -32.561 0.652  -0.132 0.180  C20 HZO 5  
HZO C21 C6  C 0 1 N N N 81.540 -3.610 -33.852 0.983  1.333  0.212  C21 HZO 6  
HZO C1  C7  C 0 1 N N N 81.824 -3.839 -36.383 2.697  3.119  -0.093 C1  HZO 7  
HZO C2  C8  C 0 1 N N N 80.818 -3.737 -35.233 2.407  1.624  -0.267 C2  HZO 8  
HZO C3  C9  C 0 1 N N N 80.030 -2.433 -35.401 2.546  1.254  -1.744 C3  HZO 9  
HZO C4  C10 C 0 1 N N N 79.866 -4.906 -35.439 3.399  0.817  0.574  C4  HZO 10 
HZO C5  C11 C 0 1 N N N 79.673 -5.841 -34.296 3.084  -0.643 0.355  C5  HZO 11 
HZO C7  C12 C 0 1 Y N N 80.009 -5.424 -32.852 1.683  -1.074 0.230  C7  HZO 12 
HZO C8  C13 C 0 1 Y N N 79.398 -6.171 -31.813 1.379  -2.444 0.164  C8  HZO 13 
HZO C11 C14 C 0 1 Y N N 80.642 -4.669 -28.753 -2.176 -2.478 -0.307 C11 HZO 14 
HZO C12 C15 C 0 1 Y N N 81.489 -3.676 -28.265 -3.240 -1.654 -0.370 C12 HZO 15 
HZO C14 C16 C 0 1 Y N N 83.055 -1.805 -28.643 -4.222 0.575  -0.232 C14 HZO 16 
HZO C16 C17 C 0 1 Y N N 83.654 -1.090 -30.848 -2.882 2.417  0.481  C16 HZO 17 
HZO C18 C18 C 0 1 Y N N 82.067 -2.983 -30.568 -1.836 0.281  0.179  C18 HZO 18 
HZO C19 C19 C 0 1 Y N N 81.164 -4.050 -31.116 -0.661 -0.593 0.108  C19 HZO 19 
HZO N9  N1  N 0 1 Y N N 79.637 -5.870 -30.541 0.144  -2.848 0.023  N9  HZO 20 
HZO O6  O1  O 0 1 N N N 79.260 -6.948 -34.510 3.983  -1.462 0.285  O6  HZO 21 
HZO H1  H1  H 0 1 N N N 84.410 -0.176 -29.040 -4.970 2.539  0.028  H1  HZO 22 
HZO H2  H2  H 0 1 N N N 82.754 -2.165 -32.464 -0.850 2.065  0.897  H2  HZO 23 
HZO H3  H3  H 0 1 N N N 82.558 -4.005 -33.984 0.293  1.864  -0.447 H3  HZO 24 
HZO H4  H4  H 0 1 N N N 81.591 -2.537 -33.613 0.876  1.701  1.231  H4  HZO 25 
HZO H5  H5  H 0 1 N N N 82.555 -3.020 -36.305 2.601  3.388  0.959  H5  HZO 26 
HZO H6  H6  H 0 1 N N N 82.348 -4.805 -36.327 3.710  3.334  -0.432 H6  HZO 27 
HZO H7  H7  H 0 1 N N N 81.292 -3.766 -37.343 1.986  3.698  -0.682 H7  HZO 28 
HZO H8  H8  H 0 1 N N N 79.299 -2.338 -34.584 3.560  1.471  -2.079 H8  HZO 29 
HZO H9  H9  H 0 1 N N N 80.723 -1.580 -35.374 2.340  0.191  -1.873 H9  HZO 30 
HZO H10 H10 H 0 1 N N N 79.502 -2.446 -36.366 1.836  1.836  -2.332 H10 HZO 31 
HZO H11 H11 H 0 1 N N N 78.881 -4.488 -35.694 4.421  1.032  0.255  H11 HZO 32 
HZO H12 H12 H 0 1 N N N 80.245 -5.495 -36.287 3.286  1.070  1.630  H12 HZO 33 
HZO H13 H13 H 0 1 N N N 78.735 -6.988 -32.057 2.176  -3.170 0.229  H13 HZO 34 
HZO H14 H14 H 0 1 N N N 80.100 -5.304 -28.068 -2.320 -3.539 -0.449 H14 HZO 35 
HZO H15 H15 H 0 1 N N N 81.611 -3.542 -27.200 -4.215 -2.060 -0.592 H15 HZO 36 
HZO H16 H16 H 0 1 N N N 83.137 -1.708 -27.571 -5.175 0.175  -0.548 H16 HZO 37 
HZO H17 H17 H 0 1 N N N 84.206 -0.435 -31.506 -2.806 3.460  0.750  H17 HZO 38 
# 
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 
HZO C1  C2  SING N N 1  
HZO C4  C2  SING N N 2  
HZO C4  C5  SING N N 3  
HZO C3  C2  SING N N 4  
HZO C2  C21 SING N N 5  
HZO O6  C5  DOUB N N 6  
HZO C5  C7  SING N N 7  
HZO C21 C20 SING N N 8  
HZO C7  C20 DOUB Y N 9  
HZO C7  C8  SING Y N 10 
HZO C20 C19 SING Y N 11 
HZO C8  N9  DOUB Y N 12 
HZO C17 C16 DOUB Y N 13 
HZO C17 C18 SING Y N 14 
HZO C19 C18 DOUB Y N 15 
HZO C19 C10 SING Y N 16 
HZO C16 C15 SING Y N 17 
HZO C18 C13 SING Y N 18 
HZO N9  C10 SING Y N 19 
HZO C10 C11 DOUB Y N 20 
HZO C15 C14 DOUB Y N 21 
HZO C13 C14 SING Y N 22 
HZO C13 C12 DOUB Y N 23 
HZO C11 C12 SING Y N 24 
HZO C15 H1  SING N N 25 
HZO C17 H2  SING N N 26 
HZO C21 H3  SING N N 27 
HZO C21 H4  SING N N 28 
HZO C1  H5  SING N N 29 
HZO C1  H6  SING N N 30 
HZO C1  H7  SING N N 31 
HZO C3  H8  SING N N 32 
HZO C3  H9  SING N N 33 
HZO C3  H10 SING N N 34 
HZO C4  H11 SING N N 35 
HZO C4  H12 SING N N 36 
HZO C8  H13 SING N N 37 
HZO C11 H14 SING N N 38 
HZO C12 H15 SING N N 39 
HZO C14 H16 SING N N 40 
HZO C16 H17 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 
HZO InChI            InChI                1.03  "InChI=1S/C19H17NO/c1-19(2)9-14-15(17(21)10-19)11-20-16-8-7-12-5-3-4-6-13(12)18(14)16/h3-8,11H,9-10H2,1-2H3" 
HZO InChIKey         InChI                1.03  VFHPHBGZIZTJDN-UHFFFAOYSA-N                                                                                  
HZO SMILES_CANONICAL CACTVS               3.385 "CC1(C)CC(=O)c2cnc3ccc4ccccc4c3c2C1"                                                                         
HZO SMILES           CACTVS               3.385 "CC1(C)CC(=O)c2cnc3ccc4ccccc4c3c2C1"                                                                         
HZO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(Cc2c(cnc3c2c4ccccc4cc3)C(=O)C1)C"                                                                       
HZO SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(Cc2c(cnc3c2c4ccccc4cc3)C(=O)C1)C"                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           HZO 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2,2-dimethyl-1,3-dihydrobenzo[a]phenanthridin-4-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 
HZO "Create component" 2021-03-05 PDBJ 
HZO "Initial release"  2022-12-21 RCSB 
# 
