data_A1AVI
# 
_chem_comp.id                                    A1AVI 
_chem_comp.name                                  "cladophorol A" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H8 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2,3,8,9-tetrahydroxy-6H-dibenzo[b,d]pyran-6-one" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-17 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        260.199 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AVI 
_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        9C3G 
_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 
A1AVI C1  C1  C 0 1 N N N N N N -29.719 27.178 -5.704 -0.575 2.201  -0.077 C1  A1AVI 1  
A1AVI C10 C2  C 0 1 Y N N N N N -26.740 25.273 -6.532 2.795  1.125  0.236  C10 A1AVI 2  
A1AVI C11 C3  C 0 1 Y N N N N N -26.339 24.057 -7.061 3.555  -0.014 0.033  C11 A1AVI 3  
A1AVI C12 C4  C 0 1 Y N N N N N -27.302 23.110 -7.483 2.937  -1.249 -0.163 C12 A1AVI 4  
A1AVI C13 C5  C 0 1 Y N N N N N -28.636 23.402 -7.360 1.558  -1.341 -0.160 C13 A1AVI 5  
A1AVI C2  C6  C 0 1 Y N N N N N -30.787 26.253 -6.114 -1.383 0.972  -0.021 C2  A1AVI 6  
A1AVI C3  C7  C 0 1 Y N N N N N -32.148 26.626 -5.960 -2.774 0.985  -0.028 C3  A1AVI 7  
A1AVI C4  C8  C 0 1 Y N N N N N -33.146 25.775 -6.336 -3.464 -0.211 0.030  C4  A1AVI 8  
A1AVI C5  C9  C 0 1 Y N N N N N -32.837 24.510 -6.887 -2.775 -1.425 0.096  C5  A1AVI 9  
A1AVI C6  C10 C 0 1 Y N N N N N -31.526 24.141 -7.046 -1.390 -1.450 0.102  C6  A1AVI 10 
A1AVI C7  C11 C 0 1 Y N N N N N -30.471 24.997 -6.664 -0.686 -0.258 0.043  C7  A1AVI 11 
A1AVI C8  C12 C 0 1 Y N N N N N -29.072 24.627 -6.823 0.789  -0.197 0.041  C8  A1AVI 12 
A1AVI C9  C13 C 0 1 Y N N N N N -28.095 25.538 -6.420 1.410  1.046  0.246  C9  A1AVI 13 
A1AVI O1  O1  O 0 1 N N N N N N -29.868 28.281 -5.225 -1.011 3.218  -0.581 O1  A1AVI 14 
A1AVI O2  O2  O 0 1 N N N N N N -34.467 26.081 -6.202 -4.824 -0.206 0.024  O2  A1AVI 15 
A1AVI O3  O3  O 0 1 N N N N N N -28.419 26.777 -5.877 0.668  2.162  0.457  O3  A1AVI 16 
A1AVI O4  O4  O 0 1 N N N N N N -26.838 21.936 -8.003 3.691  -2.364 -0.359 O4  A1AVI 17 
A1AVI O5  O5  O 0 1 N N N N N N -25.029 23.745 -7.185 4.911  0.071  0.026  O5  A1AVI 18 
A1AVI O6  O6  O 0 1 N N N N N N -33.890 23.716 -7.241 -3.470 -2.591 0.154  O6  A1AVI 19 
A1AVI H4  H1  H 0 1 N N N N N N -26.009 26.001 -6.213 3.282  2.077  0.388  H4  A1AVI 20 
A1AVI H6  H2  H 0 1 N N N N N N -29.368 22.676 -7.682 1.078  -2.296 -0.313 H6  A1AVI 21 
A1AVI H1  H3  H 0 1 N N N N N N -32.395 27.591 -5.542 -3.309 1.922  -0.078 H1  A1AVI 22 
A1AVI H3  H4  H 0 1 N N N N N N -31.296 23.176 -7.472 -0.863 -2.392 0.153  H3  A1AVI 23 
A1AVI H2  H5  H 0 1 N N N N N N -34.994 25.358 -6.521 -5.213 -0.250 -0.860 H2  A1AVI 24 
A1AVI H5  H6  H 0 1 N N N N N N -27.572 21.386 -8.249 3.921  -2.831 0.456  H5  A1AVI 25 
A1AVI H7  H7  H 0 1 N N N N N N -24.944 22.878 -7.564 5.318  -0.050 0.895  H7  A1AVI 26 
A1AVI H8  H8  H 0 1 N N N N N N -33.564 22.897 -7.597 -3.668 -2.974 -0.712 H8  A1AVI 27 
# 
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 
A1AVI O1  C1  DOUB N N 1  
A1AVI C1  C2  SING N N 2  
A1AVI C2  C3  SING Y N 3  
A1AVI C3  C4  DOUB Y N 4  
A1AVI C4  O2  SING N N 5  
A1AVI C4  C5  SING Y N 6  
A1AVI C5  C6  DOUB Y N 7  
A1AVI C6  C7  SING Y N 8  
A1AVI C7  C8  SING N N 9  
A1AVI C8  C9  DOUB Y N 10 
A1AVI C9  O3  SING N N 11 
A1AVI C9  C10 SING Y N 12 
A1AVI C10 C11 DOUB Y N 13 
A1AVI C11 C12 SING Y N 14 
A1AVI C12 O4  SING N N 15 
A1AVI C12 C13 DOUB Y N 16 
A1AVI C11 O5  SING N N 17 
A1AVI C5  O6  SING N N 18 
A1AVI C1  O3  SING N N 19 
A1AVI C2  C7  DOUB Y N 20 
A1AVI C8  C13 SING Y N 21 
A1AVI C10 H4  SING N N 22 
A1AVI C13 H6  SING N N 23 
A1AVI C3  H1  SING N N 24 
A1AVI C6  H3  SING N N 25 
A1AVI O2  H2  SING N N 26 
A1AVI O4  H5  SING N N 27 
A1AVI O5  H7  SING N N 28 
A1AVI O6  H8  SING N N 29 
# 
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 
A1AVI SMILES           ACDLabs              12.01 "Oc1cc2c3cc(O)c(O)cc3OC(=O)c2cc1O"                                                    
A1AVI InChI            InChI                1.06  "InChI=1S/C13H8O6/c14-8-1-5-6-2-9(15)11(17)4-12(6)19-13(18)7(5)3-10(8)16/h1-4,14-17H" 
A1AVI InChIKey         InChI                1.06  OSFIGXJLZQHGJN-UHFFFAOYSA-N                                                           
A1AVI SMILES_CANONICAL CACTVS               3.385 "Oc1cc2OC(=O)c3cc(O)c(O)cc3c2cc1O"                                                    
A1AVI SMILES           CACTVS               3.385 "Oc1cc2OC(=O)c3cc(O)c(O)cc3c2cc1O"                                                    
A1AVI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c-2c(cc(c1O)O)C(=O)Oc3c2cc(c(c3)O)O"                                               
A1AVI SMILES           "OpenEye OEToolkits" 2.0.7 "c1c-2c(cc(c1O)O)C(=O)Oc3c2cc(c(c3)O)O"                                               
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1AVI "SYSTEMATIC NAME" ACDLabs              12.01 "2,3,8,9-tetrahydroxy-6H-dibenzo[b,d]pyran-6-one" 
A1AVI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,3,8,9-tetrakis(oxidanyl)benzo[c]chromen-6-one" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1AVI 
_pdbx_chem_comp_synonyms.name         "2,3,8,9-tetrahydroxy-6H-dibenzo[b,d]pyran-6-one" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         "systematic name" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AVI "Create component" 2024-06-17 RCSB 
A1AVI "Initial release"  2025-03-05 RCSB 
# 
