data_A1H0D
# 
_chem_comp.id                                    A1H0D 
_chem_comp.name                                  "3-(3,5-dicarboxy-1~{H}-pyrrol-2-yl)pyridine-2,4,6-tricarboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H8 N2 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PYRROLOQUINOLINE QUINONE [CHARGED]" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-15 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        364.221 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H0D 
_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        8RE0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H0D C4  C1  C 0 1 Y N N N N N -0.649 25.241 26.548 -1.153 1.270  -0.276 C4  A1H0D 1  
A1H0D C5  C2  C 0 1 Y N N N N N -0.354 26.083 27.614 -2.544 1.245  -0.386 C5  A1H0D 2  
A1H0D C6  C3  C 0 1 Y N N N N N -1.070 25.922 28.787 -3.205 0.014  -0.400 C6  A1H0D 3  
A1H0D C8  C4  C 0 1 Y N N N N N -2.340 24.209 27.897 -1.220 -1.156 -0.195 C8  A1H0D 4  
A1H0D C10 C5  C 0 1 Y N N N N N -1.988 23.458 25.503 0.996  0.001  -0.047 C10 A1H0D 5  
A1H0D C13 C6  C 0 1 Y N N N N N -2.523 22.608 23.456 3.080  -0.015 0.815  C13 A1H0D 6  
A1H0D C15 C7  C 0 1 N N N N N N -3.152 25.101 23.842 1.148  0.103  2.509  C15 A1H0D 7  
A1H0D C21 C8  C 0 1 N N N N N N -3.450 23.213 28.189 -0.526 -2.459 -0.081 C21 A1H0D 8  
A1H0D C24 C9  C 0 1 N N N N N N -0.758 26.788 29.995 -4.681 -0.017 -0.516 C24 A1H0D 9  
A1H0D C12 C10 C 0 1 Y N N N N N -1.902 21.616 24.189 3.161  -0.073 -0.558 C12 A1H0D 10 
A1H0D C14 C11 C 0 1 Y N N N N N -2.584 23.777 24.274 1.713  0.033  1.151  C14 A1H0D 11 
A1H0D C18 C12 C 0 1 N N N N N N -1.537 20.202 23.831 4.401  -0.136 -1.342 C18 A1H0D 12 
A1H0D C2  C13 C 0 1 N N N N N N 0.189  25.351 25.307 -0.415 2.551  -0.257 C2  A1H0D 13 
A1H0D C9  C14 C 0 1 Y N N N N N -1.672 24.280 26.656 -0.471 0.038  -0.178 C9  A1H0D 14 
A1H0D N11 N1  N 0 1 Y N N N N N -1.585 22.141 25.427 1.886  -0.063 -1.071 N11 A1H0D 15 
A1H0D N7  N2  N 0 1 Y N N N N N -2.046 25.015 28.928 -2.535 -1.124 -0.313 N7  A1H0D 16 
A1H0D O1  O1  O 0 1 N N N N N N 0.709  24.312 24.869 0.795  2.553  -0.161 O1  A1H0D 17 
A1H0D O16 O2  O 0 1 N N N N N N -3.388 25.259 22.623 -0.057 0.139  2.664  O16 A1H0D 18 
A1H0D O17 O3  O 0 1 N N N N N N -3.335 25.969 24.737 1.966  0.126  3.580  O17 A1H0D 19 
A1H0D O19 O4  O 0 1 N N N N N N -1.510 19.908 22.633 5.478  -0.139 -0.777 O19 A1H0D 20 
A1H0D O20 O5  O 0 1 N N N N N N -1.294 19.411 24.747 4.345  -0.191 -2.688 O20 A1H0D 21 
A1H0D O22 O6  O 0 1 N N N N N N -3.814 23.086 29.412 0.683  -2.495 0.027  O22 A1H0D 22 
A1H0D O23 O7  O 0 1 N N N N N N -3.952 22.603 27.198 -1.235 -3.604 -0.097 O23 A1H0D 23 
A1H0D O25 O8  O 0 1 N N N N N N 0.009  27.764 29.826 -5.306 1.021  -0.598 O25 A1H0D 24 
A1H0D O26 O9  O 0 1 N N N N N N -1.300 26.474 31.090 -5.330 -1.197 -0.531 O26 A1H0D 25 
A1H0D O3  O10 O 0 1 N N N N N N 0.296  26.483 24.782 -1.086 3.716  -0.346 O3  A1H0D 26 
A1H0D H5  H1  H 0 1 N N N N N N 0.411  26.840 27.529 -3.103 2.167  -0.458 H5  A1H0D 27 
A1H0D H13 H2  H 0 1 N N N N N N -2.895 22.516 22.446 3.910  -0.007 1.506  H13 A1H0D 28 
A1H0D H11 H3  H 0 1 N N N N N N -1.129 21.639 26.162 1.659  -0.097 -2.013 H11 A1H0D 29 
A1H0D H1  H4  H 0 1 N N N N N N -3.680 26.762 24.344 1.548  0.172  4.451  H1  A1H0D 30 
A1H0D H2  H5  H 0 1 N N N N N N -1.088 18.558 24.383 5.188  -0.231 -3.161 H2  A1H0D 31 
A1H0D H3  H6  H 0 1 N N N N N N -4.648 22.030 27.498 -0.738 -4.429 -0.019 H3  A1H0D 32 
A1H0D H4  H7  H 0 1 N N N N N N -1.036 27.091 31.763 -6.293 -1.167 -0.609 H4  A1H0D 33 
A1H0D H6  H8  H 0 1 N N N N N N 0.834  26.421 24.001 -0.560 4.528  -0.329 H6  A1H0D 34 
# 
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 
A1H0D O1  C2  DOUB N N 1  
A1H0D C2  O3  SING N N 2  
A1H0D C2  C4  SING N N 3  
A1H0D C4  C5  DOUB Y N 4  
A1H0D C5  C6  SING Y N 5  
A1H0D C6  N7  DOUB Y N 6  
A1H0D N7  C8  SING Y N 7  
A1H0D C8  C9  DOUB Y N 8  
A1H0D C9  C10 SING N N 9  
A1H0D C10 N11 SING Y N 10 
A1H0D N11 C12 SING Y N 11 
A1H0D C12 C13 DOUB Y N 12 
A1H0D C13 C14 SING Y N 13 
A1H0D C14 C15 SING N N 14 
A1H0D C15 O16 DOUB N N 15 
A1H0D C15 O17 SING N N 16 
A1H0D C12 C18 SING N N 17 
A1H0D C18 O19 DOUB N N 18 
A1H0D C18 O20 SING N N 19 
A1H0D C8  C21 SING N N 20 
A1H0D C21 O22 DOUB N N 21 
A1H0D C21 O23 SING N N 22 
A1H0D C6  C24 SING N N 23 
A1H0D C24 O25 DOUB N N 24 
A1H0D C24 O26 SING N N 25 
A1H0D C9  C4  SING Y N 26 
A1H0D C14 C10 DOUB Y N 27 
A1H0D C5  H5  SING N N 28 
A1H0D C13 H13 SING N N 29 
A1H0D N11 H11 SING N N 30 
A1H0D O17 H1  SING N N 31 
A1H0D O20 H2  SING N N 32 
A1H0D O23 H3  SING N N 33 
A1H0D O26 H4  SING N N 34 
A1H0D O3  H6  SING N N 35 
# 
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 
A1H0D InChI            InChI                1.06  "InChI=1S/C14H8N2O10/c17-10(18)3-1-5(12(21)22)16-9(14(25)26)7(3)8-4(11(19)20)2-6(15-8)13(23)24/h1-2,15H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26)" 
A1H0D InChIKey         InChI                1.06  OMWMZNBYJDZPNX-UHFFFAOYSA-N                                                                                                                            
A1H0D SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1[nH]c(c(c1)C(O)=O)c2c(cc(nc2C(O)=O)C(O)=O)C(O)=O"                                                                                             
A1H0D SMILES           CACTVS               3.385 "OC(=O)c1[nH]c(c(c1)C(O)=O)c2c(cc(nc2C(O)=O)C(O)=O)C(O)=O"                                                                                             
A1H0D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(c([nH]c1C(=O)O)c2c(cc(nc2C(=O)O)C(=O)O)C(=O)O)C(=O)O"                                                                                             
A1H0D SMILES           "OpenEye OEToolkits" 2.0.7 "c1c(c([nH]c1C(=O)O)c2c(cc(nc2C(=O)O)C(=O)O)C(=O)O)C(=O)O"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H0D 
_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        "3-(3,5-dicarboxy-1~{H}-pyrrol-2-yl)pyridine-2,4,6-tricarboxylic 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 
A1H0D "Create component" 2023-12-15 PDBE 
A1H0D "Initial release"  2024-05-08 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H0D 
_pdbx_chem_comp_synonyms.name         "PYRROLOQUINOLINE QUINONE [CHARGED]" 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
