data_A1AVT
# 
_chem_comp.id                                    A1AVT 
_chem_comp.name                                  "(5S)-6-oxo-6H-dipyrido[1,2-b:1',2'-j]quinolizino[3,2-f][2,8]phenanthroline-12,19-diium" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H17 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2024-06-21 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        399.443 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AVT 
_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        9C73 
_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 
A1AVT C10 C1  C 0 1 N N N N N N -4.570 -28.980 -3.654  4.262  -2.429 0.001  C10 A1AVT 1  
A1AVT C13 C2  C 0 1 Y N N N N N -6.806 -25.660 -8.613  -2.168 -1.958 0.000  C13 A1AVT 2  
A1AVT C15 C3  C 0 1 Y N N N N N -8.334 -24.355 -9.770  -4.383 -2.588 0.000  C15 A1AVT 3  
A1AVT C17 C4  C 0 1 Y N N N N N -7.888 -23.647 -12.007 -6.139 -0.971 0.001  C17 A1AVT 4  
A1AVT C20 C5  C 0 1 Y N N N N N -5.069 -25.686 -10.728 -2.878 0.708  -0.001 C20 A1AVT 5  
A1AVT C21 C6  C 0 1 Y N N N N N -4.718 -26.376 -9.541  -1.536 0.373  -0.001 C21 A1AVT 6  
A1AVT C22 C7  C 0 1 Y N N N N N -3.461 -27.104 -9.413  -0.490 1.410  -0.001 C22 A1AVT 7  
A1AVT C26 C8  C 0 1 Y N N N N N 0.630  -28.364 -11.538 0.665  5.984  0.000  C26 A1AVT 8  
A1AVT C28 C9  C 0 1 Y N N N N N 0.215  -29.096 -9.333  2.421  4.380  0.000  C28 A1AVT 9  
A1AVT C02 C10 C 0 1 N N N N N N -3.846 -28.430 -5.836  2.601  -0.779 0.000  C02 A1AVT 10 
A1AVT C03 C11 C 0 1 Y N N N N N -4.086 -27.763 -7.103  1.250  -0.391 -0.000 C03 A1AVT 11 
A1AVT C04 C12 C 0 1 Y N N N N N -5.263 -27.066 -7.265  0.247  -1.384 -0.000 C04 A1AVT 12 
A1AVT C05 C13 C 0 1 N N N N N N -6.203 -27.012 -6.217  0.623  -2.726 0.001  C05 A1AVT 13 
A1AVT C06 C14 C 0 1 N N N N N N -5.913 -27.686 -5.009  1.975  -3.061 0.001  C06 A1AVT 14 
A1AVT C07 C15 C 0 1 N N N N N N -6.900 -27.601 -3.989  2.353  -4.419 0.002  C07 A1AVT 15 
A1AVT C08 C16 C 0 1 N N N N N N -6.681 -28.235 -2.774  3.675  -4.745 -0.005 C08 A1AVT 16 
A1AVT C09 C17 C 0 1 N N N N N N -5.487 -28.941 -2.612  4.640  -3.725 0.001  C09 A1AVT 17 
A1AVT C12 C18 C 0 1 Y N N N N N -5.591 -26.361 -8.496  -1.175 -1.000 -0.000 C12 A1AVT 18 
A1AVT C16 C19 C 0 1 Y N N N N N -8.734 -23.664 -10.899 -5.710 -2.303 0.001  C16 A1AVT 19 
A1AVT C18 C20 C 0 1 Y N N N N N -6.685 -24.346 -11.959 -5.205 0.021  -0.000 C18 A1AVT 20 
A1AVT C19 C21 C 0 1 Y N N N N N -6.327 -25.011 -10.762 -3.837 -0.320 0.000  C19 A1AVT 21 
A1AVT C23 C22 C 0 1 Y N N N N N -2.573 -27.103 -10.512 -0.818 2.750  -0.001 C23 A1AVT 22 
A1AVT C25 C23 C 0 1 Y N N N N N -0.595 -27.710 -11.537 -0.248 4.981  0.000  C25 A1AVT 23 
A1AVT C27 C24 C 0 1 Y N N N N N 1.068  -29.079 -10.426 2.032  5.686  0.001  C27 A1AVT 24 
A1AVT C29 C25 C 0 1 Y N N N N N -1.022 -28.406 -9.384  1.438  3.368  -0.000 C29 A1AVT 25 
A1AVT C30 C26 C 0 1 Y N N N N N -1.875 -28.444 -8.249  1.844  2.023  -0.000 C30 A1AVT 26 
A1AVT C31 C27 C 0 1 Y N N N N N -3.135 -27.777 -8.247  0.878  1.029  -0.001 C31 A1AVT 27 
A1AVT N11 N1  N 0 1 N N N N N N -4.808 -28.349 -4.840  2.939  -2.084 0.001  N11 A1AVT 28 
A1AVT N14 N2  N 1 1 Y N N N N N -7.134 -24.998 -9.752  -3.461 -1.612 0.000  N14 A1AVT 29 
A1AVT N24 N3  N 1 1 Y N N N N N -1.382 -27.759 -10.437 0.131  3.693  -0.000 N24 A1AVT 30 
A1AVT O01 O1  O 0 1 N N N N N N -2.876 -29.053 -5.597  3.475  0.073  0.000  O01 A1AVT 31 
A1AVT H1  H1  H 0 1 N N N N N N -3.646 -29.523 -3.522  5.014  -1.654 0.005  H1  A1AVT 32 
A1AVT H2  H2  H 0 1 N N N N N N -7.492 -25.649 -7.779  -1.898 -3.004 0.000  H2  A1AVT 33 
A1AVT H3  H3  H 0 1 N N N N N N -8.975 -24.385 -8.901  -4.063 -3.619 0.000  H3  A1AVT 34 
A1AVT H4  H4  H 0 1 N N N N N N -8.163 -23.097 -12.894 -7.193 -0.734 0.000  H4  A1AVT 35 
A1AVT H5  H5  H 0 1 N N N N N N -4.406 -25.671 -11.580 -3.184 1.743  -0.001 H5  A1AVT 36 
A1AVT H6  H6  H 0 1 N N N N N N 1.255  -28.317 -12.418 0.336  7.013  0.000  H6  A1AVT 37 
A1AVT H7  H7  H 0 1 N N N N N N 0.494  -29.636 -8.440  3.469  4.123  -0.000 H7  A1AVT 38 
A1AVT H8  H8  H 0 1 N N N N N N -7.127 -26.466 -6.334  -0.129 -3.501 0.000  H8  A1AVT 39 
A1AVT H10 H10 H 0 1 N N N N N N -7.812 -27.048 -4.158  1.601  -5.194 0.002  H10 A1AVT 40 
A1AVT H11 H11 H 0 1 N N N N N N -7.411 -28.184 -1.979  3.979  -5.781 -0.005 H11 A1AVT 41 
A1AVT H12 H12 H 0 1 N N N N N N -5.279 -29.452 -1.684  5.689  -3.978 0.006  H12 A1AVT 42 
A1AVT H13 H13 H 0 1 N N N N N N -9.682 -23.148 -10.922 -6.434 -3.104 0.001  H13 A1AVT 43 
A1AVT H14 H14 H 0 1 N N N N N N -6.035 -24.380 -12.821 -5.510 1.057  -0.001 H14 A1AVT 44 
A1AVT H15 H15 H 0 1 N N N N N N -2.841 -26.579 -11.417 -1.858 3.043  -0.001 H15 A1AVT 45 
A1AVT H16 H16 H 0 1 N N N N N N -0.919 -27.164 -12.411 -1.301 5.222  0.000  H16 A1AVT 46 
A1AVT H17 H17 H 0 1 N N N N N N 2.019  -29.591 -10.416 2.767  6.478  0.000  H17 A1AVT 47 
A1AVT H18 H18 H 0 1 N N N N N N -1.563 -28.989 -7.370  2.893  1.768  -0.000 H18 A1AVT 48 
# 
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 
A1AVT C17 C18 DOUB Y N 1  
A1AVT C17 C16 SING Y N 2  
A1AVT C18 C19 SING Y N 3  
A1AVT C26 C25 DOUB Y N 4  
A1AVT C26 C27 SING Y N 5  
A1AVT C25 N24 SING Y N 6  
A1AVT C16 C15 DOUB Y N 7  
A1AVT C19 C20 DOUB Y N 8  
A1AVT C19 N14 SING Y N 9  
A1AVT C20 C21 SING Y N 10 
A1AVT C23 N24 DOUB Y N 11 
A1AVT C23 C22 SING Y N 12 
A1AVT N24 C29 SING Y N 13 
A1AVT C27 C28 DOUB Y N 14 
A1AVT C15 N14 SING Y N 15 
A1AVT N14 C13 DOUB Y N 16 
A1AVT C21 C22 DOUB Y N 17 
A1AVT C21 C12 SING Y N 18 
A1AVT C22 C31 SING Y N 19 
A1AVT C29 C28 SING Y N 20 
A1AVT C29 C30 DOUB Y N 21 
A1AVT C13 C12 SING Y N 22 
A1AVT C12 C04 DOUB Y N 23 
A1AVT C30 C31 SING Y N 24 
A1AVT C31 C03 DOUB Y N 25 
A1AVT C04 C03 SING Y N 26 
A1AVT C04 C05 SING N N 27 
A1AVT C03 C02 SING N N 28 
A1AVT C05 C06 DOUB N N 29 
A1AVT C02 O01 DOUB N N 30 
A1AVT C02 N11 SING N N 31 
A1AVT C06 N11 SING N N 32 
A1AVT C06 C07 SING N N 33 
A1AVT N11 C10 SING N N 34 
A1AVT C07 C08 DOUB N N 35 
A1AVT C10 C09 DOUB N N 36 
A1AVT C08 C09 SING N N 37 
A1AVT C10 H1  SING N N 38 
A1AVT C13 H2  SING N N 39 
A1AVT C15 H3  SING N N 40 
A1AVT C17 H4  SING N N 41 
A1AVT C20 H5  SING N N 42 
A1AVT C26 H6  SING N N 43 
A1AVT C28 H7  SING N N 44 
A1AVT C05 H8  SING N N 45 
A1AVT C07 H10 SING N N 46 
A1AVT C08 H11 SING N N 47 
A1AVT C09 H12 SING N N 48 
A1AVT C16 H13 SING N N 49 
A1AVT C18 H14 SING N N 50 
A1AVT C23 H15 SING N N 51 
A1AVT C25 H16 SING N N 52 
A1AVT C27 H17 SING N N 53 
A1AVT C30 H18 SING N N 54 
# 
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 
A1AVT SMILES           ACDLabs              12.01 "O=C1c2c(C=C3C=CC=CN31)c1c[n+]3ccccc3cc1c1c[n+]3ccccc3cc21"                                                                               
A1AVT InChI            InChI                1.06  "InChI=1S/C27H17N3O/c31-27-26-22-14-19-8-2-5-11-29(19)16-24(22)21-13-18-7-1-4-10-28(18)17-25(21)23(26)15-20-9-3-6-12-30(20)27/h1-17H/q+2" 
A1AVT InChIKey         InChI                1.06  XPULADKVNXYMFV-UHFFFAOYSA-N                                                                                                               
A1AVT SMILES_CANONICAL CACTVS               3.385 "O=C1N2C=CC=CC2=Cc3c4c[n+]5ccccc5cc4c6c[n+]7ccccc7cc6c13"                                                                                 
A1AVT SMILES           CACTVS               3.385 "O=C1N2C=CC=CC2=Cc3c4c[n+]5ccccc5cc4c6c[n+]7ccccc7cc6c13"                                                                                 
A1AVT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc[n+]2cc3c(cc2c1)c4c[n+]5ccccc5cc4c6c3C=C7C=CC=CN7C6=O"                                                                               
A1AVT SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc[n+]2cc3c(cc2c1)c4c[n+]5ccccc5cc4c6c3C=C7C=CC=CN7C6=O"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1AVT 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "(5S)-6-oxo-6H-dipyrido[1,2-b:1',2'-j]quinolizino[3,2-f][2,8]phenanthroline-12,19-diium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AVT "Create component" 2024-06-21 RCSB 
A1AVT "Initial release"  2025-08-27 RCSB 
# 
