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 #