data_A7F
# 
_chem_comp.id                                    A7F 
_chem_comp.name                                  "Arcyriaflavin A" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H11 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-08 
_chem_comp.pdbx_modified_date                    2024-08-30 
_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                        325.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A7F 
_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        8U06 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
A7F C06  C1  C 0 1 Y N N N N N -0.617 -21.516 -21.836 -1.400 0.014  0.004  C06  A7F 1  
A7F C07  C2  C 0 1 Y N N N N N -1.215 -20.442 -19.200 1.400  0.014  0.001  C07  A7F 2  
A7F C08  C3  C 0 1 Y N N N N N -0.140 -20.245 -21.465 -0.701 -1.203 0.004  C08  A7F 3  
A7F C09  C4  C 0 1 Y N N N N N -0.463 -19.713 -20.122 0.700  -1.204 0.002  C09  A7F 4  
A7F C10  C5  C 0 1 Y N N N N N -1.435 -22.330 -20.854 -0.703 1.229  0.002  C10  A7F 5  
A7F C11  C6  C 0 1 Y N N N N N -1.725 -21.811 -19.589 0.703  1.229  -0.000 C11  A7F 6  
A7F C12  C7  C 0 1 Y N N N N N -0.171 -21.741 -23.097 -2.832 -0.329 0.001  C12  A7F 7  
A7F C13  C8  C 0 1 Y N N N N N -1.323 -19.672 -18.065 2.832  -0.329 -0.001 C13  A7F 8  
A7F C14  C9  C 0 1 Y N N N N N -0.634 -18.472 -18.313 2.907  -1.731 0.000  C14  A7F 9  
A7F C15  C10 C 0 1 Y N N N N N 0.550  -20.603 -23.516 -2.907 -1.731 -0.001 C15  A7F 10 
A7F C16  C11 C 0 1 N N N N N N -2.087 -23.715 -20.971 -1.108 2.646  0.002  C16  A7F 11 
A7F C17  C12 C 0 1 N N N N N N -2.554 -22.829 -18.825 1.108  2.645  -0.002 C17  A7F 12 
A7F C18  C13 C 0 1 Y N N N N N -0.385 -22.939 -24.051 -4.001 0.432  -0.000 C18  A7F 13 
A7F C19  C14 C 0 1 Y N N N N N -2.026 -19.893 -16.683 4.000  0.432  -0.002 C19  A7F 14 
A7F C20  C15 C 0 1 Y N N N N N 1.186  -20.554 -24.922 -4.155 -2.346 -0.004 C20  A7F 15 
A7F C21  C16 C 0 1 Y N N N N N -0.556 -17.387 -17.223 4.155  -2.346 -0.001 C21  A7F 16 
A7F C22  C17 C 0 1 Y N N N N N 0.233  -22.887 -25.404 -5.226 -0.197 -0.003 C22  A7F 17 
A7F C23  C18 C 0 1 Y N N N N N -1.950 -18.832 -15.608 5.226  -0.197 -0.003 C23  A7F 18 
A7F C24  C19 C 0 1 Y N N N N N -1.202 -17.563 -15.876 5.301  -1.582 -0.001 C24  A7F 19 
A7F C25  C20 C 0 1 Y N N N N N 1.013  -21.695 -25.848 -5.301 -1.582 -0.006 C25  A7F 20 
A7F N03  N1  N 0 1 Y N N N N N 0.590  -19.683 -22.485 -1.620 -2.235 0.006  N03  A7F 21 
A7F N04  N2  N 0 1 Y N N N N N -0.106 -18.495 -19.575 1.620  -2.235 0.002  N04  A7F 22 
A7F N05  N3  N 0 1 N N N N N N -2.736 -23.986 -19.686 0.000  3.408  -0.001 N05  A7F 23 
A7F O01  O1  O 0 1 N N N N N N -2.075 -24.409 -21.956 -2.251 3.056  0.003  O01  A7F 24 
A7F O02  O2  O 0 1 N N N N N N -2.955 -22.668 -17.744 2.252  3.056  -0.002 O02  A7F 25 
A7F H2   H2  H 0 1 N N N N N N -0.969 -23.793 -23.743 -3.945 1.511  0.002  H2   A7F 26 
A7F H3   H4  H 0 1 N N N N N N -2.568 -20.808 -16.497 3.944  1.511  -0.003 H3   A7F 27 
A7F H201 H6  H 0 0 N N N N N N 1.756  -19.689 -25.229 -4.225 -3.424 -0.006 H201 A7F 28 
A7F H211 H7  H 0 0 N N N N N N -0.021 -16.472 -17.432 4.225  -3.424 -0.000 H211 A7F 29 
A7F H221 H9  H 0 0 N N N N N N 0.115  -23.725 -26.075 -6.132 0.391  -0.004 H221 A7F 30 
A7F H231 H10 H 0 0 N N N N N N -2.432 -18.989 -14.654 6.132  0.391  -0.005 H231 A7F 31 
A7F H241 H11 H 0 0 N N N N N N -1.128 -16.794 -15.122 6.267  -2.065 -0.001 H241 A7F 32 
A7F H251 H12 H 0 0 N N N N N N 1.447  -21.665 -26.836 -6.267 -2.065 -0.009 H251 A7F 33 
A7F H031 H13 H 0 0 N N N N N N 1.052  -18.796 -22.482 -1.394 -3.178 0.006  H031 A7F 34 
A7F H041 H14 H 0 0 N N N N N N 0.431  -17.775 -20.014 1.394  -3.178 0.003  H041 A7F 35 
A7F H051 H15 H 0 0 N N N N N N -3.222 -24.825 -19.442 0.000  4.378  -0.002 H051 A7F 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 
A7F O01 C16  DOUB N N 1  
A7F O02 C17  DOUB N N 2  
A7F N03 C08  SING Y N 3  
A7F N03 C15  SING Y N 4  
A7F N04 C09  SING Y N 5  
A7F N04 C14  SING Y N 6  
A7F N05 C16  SING N N 7  
A7F N05 C17  SING N N 8  
A7F C06 C08  DOUB Y N 9  
A7F C06 C10  SING Y N 10 
A7F C06 C12  SING Y N 11 
A7F C07 C09  DOUB Y N 12 
A7F C07 C11  SING Y N 13 
A7F C07 C13  SING Y N 14 
A7F C08 C09  SING Y N 15 
A7F C10 C11  DOUB Y N 16 
A7F C10 C16  SING N N 17 
A7F C11 C17  SING N N 18 
A7F C12 C15  DOUB Y N 19 
A7F C12 C18  SING Y N 20 
A7F C13 C14  DOUB Y N 21 
A7F C13 C19  SING Y N 22 
A7F C14 C21  SING Y N 23 
A7F C15 C20  SING Y N 24 
A7F C18 C22  DOUB Y N 25 
A7F C19 C23  DOUB Y N 26 
A7F C20 C25  DOUB Y N 27 
A7F C21 C24  DOUB Y N 28 
A7F C22 C25  SING Y N 29 
A7F C23 C24  SING Y N 30 
A7F C18 H2   SING N N 31 
A7F C19 H3   SING N N 32 
A7F C20 H201 SING N N 33 
A7F C21 H211 SING N N 34 
A7F C22 H221 SING N N 35 
A7F C23 H231 SING N N 36 
A7F C24 H241 SING N N 37 
A7F C25 H251 SING N N 38 
A7F N03 H031 SING N N 39 
A7F N04 H041 SING N N 40 
A7F N05 H051 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 
A7F SMILES           ACDLabs              12.01 "O=C1NC(=O)c2c3c4ccccc4[NH]c3c3[NH]c4ccccc4c3c21"                                                                                  
A7F InChI            InChI                1.06  "InChI=1S/C20H11N3O2/c24-19-15-13-9-5-1-3-7-11(9)21-17(13)18-14(16(15)20(25)23-19)10-6-2-4-8-12(10)22-18/h1-8,21-22H,(H,23,24,25)" 
A7F InChIKey         InChI                1.06  KAJXOWFGKYKMMZ-UHFFFAOYSA-N                                                                                                        
A7F SMILES_CANONICAL CACTVS               3.385 "O=C1NC(=O)c2c1c3c([nH]c4ccccc34)c5[nH]c6ccccc6c25"                                                                                
A7F SMILES           CACTVS               3.385 "O=C1NC(=O)c2c1c3c([nH]c4ccccc34)c5[nH]c6ccccc6c25"                                                                                
A7F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)C(=O)NC4=O"                                                                              
A7F SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)c3c4c(c5c6ccccc6[nH]c5c3[nH]2)C(=O)NC4=O"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A7F 
_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        "12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A7F "Create component" 2023-09-08 RCSB 
A7F "Initial release"  2024-09-04 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A7F 
_pdbx_chem_comp_synonyms.name         "12,13-dihydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         "Systematic name" 
# 
