data_V9O
# 
_chem_comp.id                                    V9O 
_chem_comp.name                                  "7-[5-(2-azanylethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H17 N O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-11 
_chem_comp.pdbx_modified_date                    2023-08-11 
_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                        495.392 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     V9O 
_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        8JYI 
_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 
V9O CAA C1  C 0 1 Y N N 9.399  14.847 4.381 5.113  1.008  0.297  CAA V9O 1  
V9O CAB C2  C 0 1 Y N N 9.402  15.807 3.373 4.919  -0.355 0.045  CAB V9O 2  
V9O CAC C3  C 0 1 Y N N 10.661 16.191 2.761 3.616  -0.885 0.015  CAC V9O 3  
V9O CAD C4  C 0 1 Y N N 11.875 15.519 3.227 2.522  -0.040 0.236  CAD V9O 4  
V9O CAE C5  C 0 1 Y N N 11.754 14.574 4.266 2.731  1.329  0.489  CAE V9O 5  
V9O CAF C6  C 0 1 Y N N 10.542 14.242 4.826 4.021  1.843  0.517  CAF V9O 6  
V9O CAG C7  C 0 1 N N N 13.240 15.711 2.807 1.145  -0.577 0.206  CAG V9O 7  
V9O CAH C8  C 0 1 Y N N 14.316 15.002 3.375 0.009  0.356  0.133  CAH V9O 8  
V9O CAI C9  C 0 1 Y N N 14.100 14.093 4.376 0.217  1.732  0.389  CAI V9O 9  
V9O CAJ C10 C 0 1 N N N 12.825 13.883 4.815 1.567  2.215  0.723  CAJ V9O 10 
V9O CAK C11 C 0 1 Y N N 15.634 15.171 2.912 -1.267 -0.106 -0.186 CAK V9O 11 
V9O CAL C12 C 0 1 Y N N 16.785 14.553 3.470 -2.341 0.798  -0.251 CAL V9O 12 
V9O CAM C13 C 0 1 Y N N 16.461 13.617 4.476 -2.133 2.152  0.001  CAM V9O 13 
V9O CAN C14 C 0 1 Y N N 15.172 13.412 4.919 -0.856 2.622  0.322  CAN V9O 14 
V9O CAR C15 C 0 1 N N N 8.063  16.226 3.140 6.081  -1.237 -0.188 CAR V9O 15 
V9O CAU C16 C 0 1 N N N 10.665 17.164 1.707 3.404  -2.325 -0.250 CAU V9O 16 
V9O CBA C17 C 0 1 Y N N 18.127 14.747 2.994 -3.697 0.309  -0.590 CBA V9O 17 
V9O CBB C18 C 0 1 Y N N 18.513 15.427 1.826 -4.112 0.257  -1.926 CBB V9O 18 
V9O CBC C19 C 0 1 Y N N 19.845 15.623 1.473 -5.383 -0.202 -2.233 CBC V9O 19 
V9O CBD C20 C 0 1 Y N N 20.878 15.268 2.320 -6.236 -0.606 -1.223 CBD V9O 20 
V9O CBE C21 C 0 1 Y N N 20.544 14.675 3.523 -5.829 -0.555 0.098  CBE V9O 21 
V9O CBF C22 C 0 1 Y N N 19.205 14.463 3.841 -4.565 -0.105 0.419  CBF V9O 22 
V9O CBG C23 C 0 1 N N N 21.552 14.303 4.406 -6.769 -0.997 1.191  CBG V9O 23 
V9O CBH C24 C 0 1 N N N 22.536 15.466 4.573 -6.576 -2.491 1.455  CBH V9O 24 
V9O NBI N1  N 0 1 N N N 21.868 16.666 5.102 -7.492 -2.922 2.520  NBI V9O 25 
V9O OAO O1  O 0 1 N N N 14.963 12.508 5.916 -0.660 3.941  0.568  OAO V9O 26 
V9O OAP O2  O 0 1 N N N 12.641 13.067 5.704 1.725  3.328  1.186  OAP V9O 27 
V9O OAQ O3  O 0 1 N N N 8.200  14.515 4.937 6.369  1.516  0.331  OAQ V9O 28 
V9O OAS O4  O 0 1 N N N 7.700  17.056 2.289 6.615  -1.797 0.748  OAS V9O 29 
V9O OAT O5  O 0 1 N N N 7.150  15.739 3.842 6.548  -1.419 -1.438 OAT V9O 30 
V9O OAV O6  O 0 1 N N N 11.671 17.472 1.054 3.261  -2.718 -1.390 OAV V9O 31 
V9O OAW O7  O 0 1 N N N 9.699  17.906 1.469 3.369  -3.200 0.774  OAW V9O 32 
V9O OAX O8  O 0 1 N N N 13.573 16.492 1.926 0.952  -1.778 0.241  OAX V9O 33 
V9O OAY O9  O 0 1 N N N 15.794 16.115 1.946 -1.471 -1.423 -0.432 OAY V9O 34 
V9O OAZ O10 O 0 1 N N N 17.393 12.870 5.104 -3.176 3.019  -0.064 OAZ V9O 35 
V9O OBJ O11 O 0 1 N N N 17.555 15.774 0.934 -3.273 0.654  -2.917 OBJ V9O 36 
V9O H1  H1  H 0 1 N N N 10.493 13.506 5.615 4.178  2.893  0.715  H1  V9O 37 
V9O H2  H2  H 0 1 N N N 20.077 16.063 0.514 -5.707 -0.244 -3.262 H2  V9O 38 
V9O H3  H3  H 0 1 N N N 21.909 15.447 2.052 -7.226 -0.963 -1.467 H3  V9O 39 
V9O H4  H4  H 0 1 N N N 18.981 14.049 4.813 -4.249 -0.071 1.452  H4  V9O 40 
V9O H5  H5  H 0 1 N N N 21.111 14.052 5.382 -6.557 -0.436 2.101  H5  V9O 41 
V9O H6  H6  H 0 1 N N N 22.084 13.426 4.008 -7.798 -0.812 0.882  H6  V9O 42 
V9O H7  H7  H 0 1 N N N 23.332 15.164 5.270 -6.788 -3.052 0.545  H7  V9O 43 
V9O H8  H8  H 0 1 N N N 22.977 15.705 3.594 -5.547 -2.676 1.764  H8  V9O 44 
V9O H9  H9  H 0 1 N N N 22.536 17.404 5.199 -7.384 -3.906 2.714  H9  V9O 45 
V9O H10 H10 H 0 1 N N N 21.146 16.950 4.472 -7.359 -2.372 3.356  H10 V9O 46 
V9O H12 H12 H 0 1 N N N 14.035 12.465 6.115 -0.438 4.459  -0.218 H12 V9O 47 
V9O H13 H13 H 0 1 N N N 8.333  13.855 5.607 6.778  1.494  1.207  H13 V9O 48 
V9O H14 H14 H 0 1 N N N 6.316  16.112 3.581 7.310  -2.005 -1.541 H14 V9O 49 
V9O H15 H15 H 0 1 N N N 9.951  18.558 0.826 3.228  -4.130 0.551  H15 V9O 50 
V9O H16 H16 H 0 1 N N N 14.948 16.481 1.717 -1.696 -1.940 0.353  H16 V9O 51 
V9O H17 H17 H 0 1 N N N 16.971 12.307 5.742 -3.643 3.136  0.775  H17 V9O 52 
V9O H18 H18 H 0 1 N N N 16.698 15.589 1.300 -2.717 -0.054 -3.269 H18 V9O 53 
# 
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 
V9O OBJ CBB SING N N 1  
V9O OAV CAU DOUB N N 2  
V9O OAW CAU SING N N 3  
V9O CBC CBB DOUB Y N 4  
V9O CBC CBD SING Y N 5  
V9O CAU CAC SING N N 6  
V9O CBB CBA SING Y N 7  
V9O OAX CAG DOUB N N 8  
V9O OAY CAK SING N N 9  
V9O OAS CAR DOUB N N 10 
V9O CBD CBE DOUB Y N 11 
V9O CAC CAD DOUB Y N 12 
V9O CAC CAB SING Y N 13 
V9O CAG CAD SING N N 14 
V9O CAG CAH SING N N 15 
V9O CAK CAH DOUB Y N 16 
V9O CAK CAL SING Y N 17 
V9O CBA CAL SING N N 18 
V9O CBA CBF DOUB Y N 19 
V9O CAR CAB SING N N 20 
V9O CAR OAT SING N N 21 
V9O CAD CAE SING Y N 22 
V9O CAB CAA DOUB Y N 23 
V9O CAH CAI SING Y N 24 
V9O CAL CAM DOUB Y N 25 
V9O CBE CBF SING Y N 26 
V9O CBE CBG SING N N 27 
V9O CAE CAJ SING N N 28 
V9O CAE CAF DOUB Y N 29 
V9O CAI CAJ SING N N 30 
V9O CAI CAN DOUB Y N 31 
V9O CAA CAF SING Y N 32 
V9O CAA OAQ SING N N 33 
V9O CBG CBH SING N N 34 
V9O CAM CAN SING Y N 35 
V9O CAM OAZ SING N N 36 
V9O CBH NBI SING N N 37 
V9O CAJ OAP DOUB N N 38 
V9O CAN OAO SING N N 39 
V9O CAF H1  SING N N 40 
V9O CBC H2  SING N N 41 
V9O CBD H3  SING N N 42 
V9O CBF H4  SING N N 43 
V9O CBG H5  SING N N 44 
V9O CBG H6  SING N N 45 
V9O CBH H7  SING N N 46 
V9O CBH H8  SING N N 47 
V9O NBI H9  SING N N 48 
V9O NBI H10 SING N N 49 
V9O OAO H12 SING N N 50 
V9O OAQ H13 SING N N 51 
V9O OAT H14 SING N N 52 
V9O OAW H15 SING N N 53 
V9O OAY H16 SING N N 54 
V9O OAZ H17 SING N N 55 
V9O OBJ H18 SING N N 56 
# 
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 
V9O InChI            InChI                1.06  "InChI=1S/C24H17NO11/c25-4-3-7-1-2-10(26)8(5-7)13-20(30)17-16(22(32)21(13)31)18(28)9-6-11(27)14(23(33)34)15(24(35)36)12(9)19(17)29/h1-2,5-6,26-27,30-32H,3-4,25H2,(H,33,34)(H,35,36)" 
V9O InChIKey         InChI                1.06  QPCFHDQETKDGHT-UHFFFAOYSA-N                                                                                                                                                           
V9O SMILES_CANONICAL CACTVS               3.385 "NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O"                                                                                                              
V9O SMILES           CACTVS               3.385 "NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O"                                                                                                              
V9O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CCN)c2c(c3c(c(c2O)O)C(=O)c4cc(c(c(c4C3=O)C(=O)O)C(=O)O)O)O)O"                                                                                                              
V9O SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1CCN)c2c(c3c(c(c2O)O)C(=O)c4cc(c(c(c4C3=O)C(=O)O)C(=O)O)O)O)O"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           V9O 
_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        "7-[5-(2-azanylethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
V9O "Create component" 2023-07-11 PDBJ 
V9O "Initial release"  2023-08-16 RCSB 
# 
