data_A1IQV
# 
_chem_comp.id                                    A1IQV 
_chem_comp.name                                  "~{N}-oxidanyl-4-phenanthridin-6-yl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-02 
_chem_comp.pdbx_modified_date                    2025-06-27 
_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                        314.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IQV 
_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        9GYQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IQV C10  C1  C 0 1 Y N N N N N 2.774  7.586 0.296  2.735  -1.330 -0.858 C10  A1IQV 1  
A1IQV C20  C2  C 0 1 Y N N N N N 7.173  5.168 -4.270 -3.519 2.295  -0.161 C20  A1IQV 2  
A1IQV C21  C3  C 0 1 Y N N N N N 6.050  5.194 -5.095 -2.798 3.451  -0.281 C21  A1IQV 3  
A1IQV C11  C4  C 0 1 Y N N N N N 5.639  5.642 -0.855 -0.763 -0.252 -0.019 C11  A1IQV 4  
A1IQV C13  C5  C 0 1 Y N N N N N 7.983  5.464 -0.562 -2.796 -1.393 0.146  C13  A1IQV 5  
A1IQV C14  C6  C 0 1 Y N N N N N 9.075  5.465 0.369  -3.470 -2.619 0.264  C14  A1IQV 6  
A1IQV C18  C7  C 0 1 Y N N N N N 8.180  5.316 -1.929 -3.556 -0.203 0.063  C18  A1IQV 7  
A1IQV C23  C8  C 0 1 Y N N N N N 4.597  5.514 -3.161 -0.728 2.242  -0.232 C23  A1IQV 8  
A1IQV C24  C9  C 0 1 Y N N N N N 5.745  5.503 -2.301 -1.437 1.045  -0.114 C24  A1IQV 9  
A1IQV C22  C10 C 0 1 Y N N N N N 4.762  5.364 -4.539 -1.409 3.423  -0.317 C22  A1IQV 10 
A1IQV C19  C11 C 0 1 Y N N N N N 7.015  5.331 -2.851 -2.850 1.076  -0.073 C19  A1IQV 11 
A1IQV C15  C12 C 0 1 Y N N N N N 10.350 5.309 -0.140 -4.833 -2.644 0.318  C15  A1IQV 12 
A1IQV C16  C13 C 0 1 Y N N N N N 10.565 5.128 -1.518 -5.573 -1.471 0.238  C16  A1IQV 13 
A1IQV C17  C14 C 0 1 Y N N N N N 9.511  5.132 -2.419 -4.949 -0.262 0.111  C17  A1IQV 14 
A1IQV O01  O1  O 0 1 N N N N N N -0.454 7.792 3.833  7.102  0.325  0.571  O01  A1IQV 15 
A1IQV N02  N1  N 0 1 N N N N N N 0.763  7.395 3.245  5.688  0.384  0.598  N02  A1IQV 16 
A1IQV C03  C15 C 0 1 N N N N N N 0.828  7.136 1.818  4.963  -0.488 -0.131 C03  A1IQV 17 
A1IQV O04  O2  O 0 1 N N N N N N -0.138 7.266 1.145  5.524  -1.324 -0.812 O04  A1IQV 18 
A1IQV C05  C16 C 0 1 Y N N N N N 2.123  6.695 1.136  3.486  -0.427 -0.102 C05  A1IQV 19 
A1IQV C06  C17 C 0 1 Y N N N N N 2.633  5.409 1.318  2.842  0.534  0.680  C06  A1IQV 20 
A1IQV C07  C18 C 0 1 Y N N N N N 3.807  5.011 0.674  1.466  0.590  0.707  C07  A1IQV 21 
A1IQV C08  C19 C 0 1 Y N N N N N 4.443  5.892 -0.186 0.716  -0.313 -0.048 C08  A1IQV 22 
A1IQV C09  C20 C 0 1 Y N N N N N 3.933  7.185 -0.348 1.360  -1.273 -0.831 C09  A1IQV 23 
A1IQV N12  N2  N 0 1 Y N N N N N 6.713  5.634 -0.065 -1.456 -1.362 0.091  N12  A1IQV 24 
A1IQV H101 H1  H 0 0 N N N N N N 2.382  8.581 0.146  3.233  -2.070 -1.467 H101 A1IQV 25 
A1IQV H201 H2  H 0 0 N N N N N N 8.156  5.026 -4.695 -4.598 2.327  -0.130 H201 A1IQV 26 
A1IQV H211 H3  H 0 0 N N N N N N 6.165  5.084 -6.163 -3.314 4.397  -0.349 H211 A1IQV 27 
A1IQV H141 H4  H 0 0 N N N N N N 8.906  5.583 1.429  -2.911 -3.541 0.313  H141 A1IQV 28 
A1IQV H231 H5  H 0 0 N N N N N N 3.609  5.638 -2.744 0.352  2.234  -0.261 H231 A1IQV 29 
A1IQV H221 H6  H 0 0 N N N N N N 3.897  5.378 -5.186 -0.861 4.348  -0.413 H221 A1IQV 30 
A1IQV H151 H7  H 0 0 N N N N N N 11.196 5.326 0.532  -5.344 -3.591 0.409  H151 A1IQV 31 
A1IQV H161 H8  H 0 0 N N N N N N 11.571 4.983 -1.882 -6.651 -1.514 0.283  H161 A1IQV 32 
A1IQV H171 H9  H 0 0 N N N N N N 9.692  4.998 -3.475 -5.532 0.645  0.049  H171 A1IQV 33 
A1IQV H011 H10 H 0 0 N N N N N N -1.127 7.846 3.164  7.534  0.990  1.125  H011 A1IQV 34 
A1IQV H021 H11 H 0 0 N N N N N N 1.582  7.292 3.810  5.240  1.051  1.142  H021 A1IQV 35 
A1IQV H061 H12 H 0 0 N N N N N N 2.115  4.715 1.963  3.422  1.232  1.265  H061 A1IQV 36 
A1IQV H071 H13 H 0 0 N N N N N N 4.215  4.026 0.845  0.968  1.333  1.312  H071 A1IQV 37 
A1IQV H091 H14 H 0 0 N N N N N N 4.453  7.883 -0.987 0.779  -1.969 -1.419 H091 A1IQV 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 
A1IQV N02 O01  SING N N 1  
A1IQV C03 N02  SING N N 2  
A1IQV O04 C03  DOUB N N 3  
A1IQV C05 C03  SING N N 4  
A1IQV C06 C05  DOUB Y N 5  
A1IQV C07 C06  SING Y N 6  
A1IQV C08 C07  DOUB Y N 7  
A1IQV C10 C09  DOUB Y N 8  
A1IQV C09 C08  SING Y N 9  
A1IQV C11 C08  SING N N 10 
A1IQV N12 C11  DOUB Y N 11 
A1IQV C13 N12  SING Y N 12 
A1IQV C14 C13  DOUB Y N 13 
A1IQV C15 C14  SING Y N 14 
A1IQV C16 C15  DOUB Y N 15 
A1IQV C17 C16  SING Y N 16 
A1IQV C18 C17  DOUB Y N 17 
A1IQV C19 C18  SING Y N 18 
A1IQV C20 C19  DOUB Y N 19 
A1IQV C21 C20  SING Y N 20 
A1IQV C22 C21  DOUB Y N 21 
A1IQV C23 C22  SING Y N 22 
A1IQV C24 C23  DOUB Y N 23 
A1IQV C05 C10  SING Y N 24 
A1IQV C11 C24  SING Y N 25 
A1IQV C13 C18  SING Y N 26 
A1IQV C19 C24  SING Y N 27 
A1IQV C10 H101 SING N N 28 
A1IQV C20 H201 SING N N 29 
A1IQV C21 H211 SING N N 30 
A1IQV C14 H141 SING N N 31 
A1IQV C23 H231 SING N N 32 
A1IQV C22 H221 SING N N 33 
A1IQV C15 H151 SING N N 34 
A1IQV C16 H161 SING N N 35 
A1IQV C17 H171 SING N N 36 
A1IQV O01 H011 SING N N 37 
A1IQV N02 H021 SING N N 38 
A1IQV C06 H061 SING N N 39 
A1IQV C07 H071 SING N N 40 
A1IQV C09 H091 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 
A1IQV InChI            InChI                1.06  "InChI=1S/C20H14N2O2/c23-20(22-24)14-11-9-13(10-12-14)19-17-7-2-1-5-15(17)16-6-3-4-8-18(16)21-19/h1-12,24H,(H,22,23)" 
A1IQV InChIKey         InChI                1.06  SKTQGZRQWBQSQM-UHFFFAOYSA-N                                                                                           
A1IQV SMILES_CANONICAL CACTVS               3.385 "ONC(=O)c1ccc(cc1)c2nc3ccccc3c4ccccc24"                                                                               
A1IQV SMILES           CACTVS               3.385 "ONC(=O)c1ccc(cc1)c2nc3ccccc3c4ccccc24"                                                                               
A1IQV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3ccccc3nc2c4ccc(cc4)C(=O)NO"                                                                             
A1IQV SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3ccccc3nc2c4ccc(cc4)C(=O)NO"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IQV 
_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        "~{N}-oxidanyl-4-phenanthridin-6-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 
A1IQV "Create component" 2024-10-02 PDBE 
A1IQV "Initial release"  2025-07-02 RCSB 
# 
