data_2QL
# 
_chem_comp.id                                    2QL 
_chem_comp.name                                  "(11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H18 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-09 
_chem_comp.pdbx_modified_date                    2014-03-28 
_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                        354.398 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2QL 
_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        2MIV 
_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.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 
2QL C14  C14  C 0 1 N N N 14.205 12.835 40.409 -2.314 -1.130 -0.135 C14  2QL 1  
2QL C13  C13  C 0 1 N N R 15.411 13.507 41.107 -3.726 -0.714 -0.543 C13  2QL 2  
2QL O13  O13  O 0 1 N N N 16.630 13.264 40.399 -4.614 -1.826 -0.393 O13  2QL 3  
2QL C12  C12  C 0 1 N N R 15.132 15.020 41.241 -4.165 0.423  0.383  C12  2QL 4  
2QL O12  O12  O 0 1 N N N 16.331 15.696 41.580 -3.929 0.068  1.746  O12  2QL 5  
2QL C11  C11  C 0 1 N N R 14.420 15.631 40.004 -3.325 1.642  0.010  C11  2QL 6  
2QL O11  O11  O 0 1 N N N 13.103 16.026 40.381 -3.704 2.091  -1.292 O11  2QL 7  
2QL C16  C16  C 0 1 Y N N 14.274 14.706 38.796 -1.850 1.324  0.013  C16  2QL 8  
2QL C10  C10  C 0 1 Y N N 14.426 15.258 37.521 -0.995 2.409  0.048  C10  2QL 9  
2QL C17  C17  C 0 1 Y N N 14.452 14.423 36.402 0.386  2.216  0.053  C17  2QL 10 
2QL C18  C18  C 0 1 Y N N 14.195 13.035 36.530 0.899  0.900  0.032  C18  2QL 11 
2QL C9   C9   C 0 1 Y N N 14.775 14.998 35.160 1.255  3.334  0.078  C9   2QL 12 
2QL C8   C8   C 0 1 Y N N 14.872 14.198 34.018 2.593  3.169  0.077  C8   2QL 13 
2QL C20  C20  C 0 1 Y N N 14.606 12.830 34.125 3.150  1.869  0.046  C20  2QL 14 
2QL C21  C21  C 0 1 Y N N 14.273 12.235 35.367 2.303  0.737  0.016  C21  2QL 15 
2QL C7   C7   C 0 1 Y N N 14.687 12.066 32.959 4.539  1.695  0.043  C7   2QL 16 
2QL C6   C6   C 0 1 Y N N 14.491 10.687 33.014 5.078  0.428  0.004  C6   2QL 17 
2QL C5   C5   C 0 1 Y N N 14.179 10.079 34.234 4.260  -0.688 -0.035 C5   2QL 18 
2QL C22  C22  C 0 1 Y N N 14.041 10.840 35.428 2.877  -0.548 -0.030 C22  2QL 19 
2QL C23  C23  C 0 1 Y N N 13.627 10.268 36.658 1.997  -1.728 -0.051 C23  2QL 20 
2QL C4   C4   C 0 1 Y N N 13.293 8.889  36.732 2.562  -2.997 -0.178 C4   2QL 21 
2QL C3   C3   C 0 1 Y N N 12.853 8.307  37.923 1.765  -4.118 -0.137 C3   2QL 22 
2QL C2   C2   C 0 1 Y N N 12.658 9.106  39.045 0.403  -3.979 0.064  C2   2QL 23 
2QL C1   C1   C 0 1 Y N N 12.925 10.481 38.972 -0.170 -2.726 0.165  C1   2QL 24 
2QL C24  C24  C 0 1 Y N N 13.509 11.082 37.828 0.595  -1.569 0.052  C24  2QL 25 
2QL C19  C19  C 0 1 Y N N 13.897 12.465 37.802 0.019  -0.210 0.021  C19  2QL 26 
2QL C15  C15  C 0 1 Y N N 14.060 13.313 38.957 -1.360 0.030  -0.023 C15  2QL 27 
2QL H14  H14  H 0 1 N N N 13.287 13.085 40.961 -2.376 -1.627 0.834  H14  2QL 28 
2QL H15  H15  H 0 1 N N N 14.351 11.745 40.414 -1.941 -1.820 -0.894 H15  2QL 29 
2QL H13  H13  H 0 1 N N N 15.489 13.088 42.121 -3.732 -0.379 -1.580 H13  2QL 30 
2QL HO13 HO13 H 0 0 N N N 17.350 13.688 40.851 -4.377 -2.594 -0.930 HO13 2QL 31 
2QL H12  H12  H 0 1 N N N 14.433 15.132 42.083 -5.222 0.639  0.235  H12  2QL 32 
2QL HO12 HO12 H 0 0 N N N 16.724 15.283 42.340 -4.188 0.750  2.381  HO12 2QL 33 
2QL H11  H11  H 0 1 N N N 14.992 16.516 39.690 -3.516 2.440  0.729  H11  2QL 34 
2QL HO11 HO11 H 0 0 N N N 13.149 16.605 41.133 -3.213 2.865  -1.600 HO11 2QL 35 
2QL H10  H10  H 0 1 N N N 14.523 16.327 37.402 -1.398 3.411  0.070  H10  2QL 36 
2QL H9   H9   H 0 1 N N N 14.949 16.062 35.088 0.838  4.331  0.097  H9   2QL 37 
2QL H8   H8   H 0 1 N N N 15.148 14.630 33.068 3.243  4.030  0.096  H8   2QL 38 
2QL H7   H7   H 0 1 N N N 14.902 12.544 32.014 5.190  2.557  0.074  H7   2QL 39 
2QL H6   H6   H 0 1 N N N 14.580 10.091 32.118 6.150  0.303  0.008  H6   2QL 40 
2QL H5   H5   H 0 1 N N N 14.040 9.009  34.271 4.706  -1.671 -0.065 H5   2QL 41 
2QL H4   H4   H 0 1 N N N 13.381 8.277  35.847 3.629  -3.106 -0.310 H4   2QL 42 
2QL H3   H3   H 0 1 N N N 12.666 7.245  37.973 2.200  -5.097 -0.263 H3   2QL 43 
2QL H2   H2   H 0 1 N N N 12.303 8.670  39.967 -0.226 -4.855 0.122  H2   2QL 44 
2QL H1   H1   H 0 1 N N N 12.677 11.105 39.818 -1.226 -2.709 0.365  H1   2QL 45 
# 
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 
2QL C7  C6   DOUB Y N 1  
2QL C7  C20  SING Y N 2  
2QL C6  C5   SING Y N 3  
2QL C8  C20  DOUB Y N 4  
2QL C8  C9   SING Y N 5  
2QL C20 C21  SING Y N 6  
2QL C5  C22  DOUB Y N 7  
2QL C9  C17  DOUB Y N 8  
2QL C21 C22  SING Y N 9  
2QL C21 C18  DOUB Y N 10 
2QL C22 C23  SING Y N 11 
2QL C17 C18  SING Y N 12 
2QL C17 C10  SING Y N 13 
2QL C18 C19  SING Y N 14 
2QL C23 C4   DOUB Y N 15 
2QL C23 C24  SING Y N 16 
2QL C4  C3   SING Y N 17 
2QL C10 C16  DOUB Y N 18 
2QL C19 C24  SING Y N 19 
2QL C19 C15  DOUB Y N 20 
2QL C24 C1   DOUB Y N 21 
2QL C3  C2   DOUB Y N 22 
2QL C16 C15  SING Y N 23 
2QL C16 C11  SING N N 24 
2QL C15 C14  SING N N 25 
2QL C1  C2   SING Y N 26 
2QL C11 O11  SING N N 27 
2QL C11 C12  SING N N 28 
2QL O13 C13  SING N N 29 
2QL C14 C13  SING N N 30 
2QL C13 C12  SING N N 31 
2QL C12 O12  SING N N 32 
2QL C14 H14  SING N N 33 
2QL C14 H15  SING N N 34 
2QL C13 H13  SING N N 35 
2QL O13 HO13 SING N N 36 
2QL C12 H12  SING N N 37 
2QL O12 HO12 SING N N 38 
2QL C11 H11  SING N N 39 
2QL O11 HO11 SING N N 40 
2QL C10 H10  SING N N 41 
2QL C9  H9   SING N N 42 
2QL C8  H8   SING N N 43 
2QL C7  H7   SING N N 44 
2QL C6  H6   SING N N 45 
2QL C5  H5   SING N N 46 
2QL C4  H4   SING N N 47 
2QL C3  H3   SING N N 48 
2QL C2  H2   SING N N 49 
2QL C1  H1   SING N N 50 
# 
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 
2QL SMILES           ACDLabs              12.01 "OC6c3c(c2c1ccccc1c5c4c2c(c3)ccc4ccc5)CC(O)C6O"                                                                                                        
2QL InChI            InChI                1.03  "InChI=1S/C24H18O3/c25-19-11-17-18(23(26)24(19)27)10-13-9-8-12-4-3-7-15-14-5-1-2-6-16(14)22(17)21(13)20(12)15/h1-10,19,23-27H,11H2/t19-,23-,24-/m1/s1" 
2QL InChIKey         InChI                1.03  HWQNIRBJKZENJU-CTUHWIOQSA-N                                                                                                                            
2QL SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[C@@H](O)[C@@H]1O"                                                                                           
2QL SMILES           CACTVS               3.385 "O[CH]1Cc2c(cc3ccc4cccc5c6ccccc6c2c3c45)[CH](O)[CH]1O"                                                                                                 
2QL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)[C@H]([C@@H]([C@@H](C6)O)O)O"                                                                                      
2QL SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)c3cccc4c3c5c2c6c(cc5cc4)C(C(C(C6)O)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 
2QL "SYSTEMATIC NAME" ACDLabs 12.01 "(11R,12R,13R)-11,12,13,14-tetrahydronaphtho[1,2,3,4-pqr]tetraphene-11,12,13-triol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
2QL "Create component" 2014-01-09 RCSB 
2QL "Initial release"  2014-04-02 RCSB 
# 
