data_QCY # _chem_comp.id QCY _chem_comp.name "2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H22 N2 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 2 _chem_comp.pdbx_initial_date 2018-10-19 _chem_comp.pdbx_modified_date 2019-03-01 _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 442.596 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QCY _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 6IJV _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 QCY C1 C1 C 0 1 Y N N 28.240 22.870 39.080 -6.792 0.538 0.004 C1 QCY 1 QCY C2 C2 C 0 1 Y N N 29.230 23.570 38.360 -5.992 1.688 0.000 C2 QCY 2 QCY C3 C3 C 0 1 Y N N 29.830 22.940 37.270 -6.632 2.948 -0.002 C3 QCY 3 QCY C4 C4 C 0 1 Y N N 29.520 21.570 37.040 -7.990 3.035 -0.001 C4 QCY 4 QCY C5 C5 C 0 1 Y N N 28.660 20.850 37.890 -8.775 1.890 0.003 C5 QCY 5 QCY C6 C6 C 0 1 Y N N 27.960 21.550 38.850 -8.181 0.648 0.000 C6 QCY 6 QCY C7 C7 C 0 1 Y N N 28.840 24.990 40.040 -4.322 0.171 0.002 C7 QCY 7 QCY C8 C8 C 0 1 N N N 29.250 25.900 41.010 -2.933 -0.298 0.002 C8 QCY 8 QCY C9 C9 C 0 1 N N N 29.110 27.300 41.010 -2.669 -1.619 0.005 C9 QCY 9 QCY C10 C10 C 0 1 Y N N 30.660 36.470 44.180 6.154 1.796 -0.007 C10 QCY 10 QCY C11 C11 C 0 1 Y N N 30.050 36.380 42.970 6.740 0.525 0.002 C11 QCY 11 QCY C12 C12 C 0 1 Y N N 29.700 37.630 42.300 8.151 0.438 0.008 C12 QCY 12 QCY C13 C13 C 0 1 Y N N 30.120 38.840 42.820 8.913 1.565 0.004 C13 QCY 13 QCY C14 C14 C 0 1 Y N N 30.850 38.870 44.030 8.323 2.822 -0.005 C14 QCY 14 QCY C15 C15 C 0 1 Y N N 31.190 37.660 44.690 6.951 2.939 -0.010 C15 QCY 15 QCY C16 C16 C 0 1 Y N N 30.650 34.150 43.430 4.586 -0.148 -0.002 C16 QCY 16 QCY C17 C17 C 0 1 N N N 30.500 32.740 43.570 3.478 -1.107 0.001 C17 QCY 17 QCY C18 C18 C 0 1 N N N 30.350 31.730 42.620 2.205 -0.666 -0.000 C18 QCY 18 QCY C19 C19 C 0 1 Y N N 29.830 30.030 44.310 1.356 -3.004 0.006 C19 QCY 19 QCY C20 C20 C 0 1 Y N N 29.970 30.370 42.960 1.092 -1.629 0.003 C20 QCY 20 QCY C21 C21 C 0 1 Y N N 29.640 29.460 41.870 -0.226 -1.173 0.002 C21 QCY 21 QCY C22 C22 C 0 1 Y N N 29.360 28.110 42.120 -1.275 -2.091 0.005 C22 QCY 22 QCY C23 C23 C 0 1 Y N N 29.400 27.710 43.540 -0.997 -3.468 0.009 C23 QCY 23 QCY C24 C24 C 0 1 Y N N 29.650 28.680 44.530 0.318 -3.910 0.009 C24 QCY 24 QCY O1 O1 O 0 1 N N N 29.110 26.570 43.880 -2.014 -4.365 0.012 O1 QCY 25 QCY S1 S1 S 0 1 Y N N 31.250 34.940 44.830 4.403 1.601 -0.006 S1 QCY 26 QCY S2 S2 S 0 1 Y N N 27.680 23.770 40.460 -5.737 -0.873 0.007 S2 QCY 27 QCY N1 N1 N 1 1 Y N N 29.970 35.040 42.520 5.841 -0.466 0.004 N1 QCY 28 QCY N2 N2 N 1 1 Y N N 29.500 24.760 38.870 -4.683 1.415 -0.001 N2 QCY 29 QCY C25 C25 C 0 1 N N N 29.660 34.670 41.160 6.264 -1.869 0.013 C25 QCY 30 QCY C26 C26 C 0 1 N N N 30.620 25.610 38.440 -3.688 2.490 -0.005 C26 QCY 31 QCY H3 H1 H 0 1 N N N 30.508 23.475 36.621 -6.038 3.851 -0.005 H3 QCY 32 QCY H4 H2 H 0 1 N N N 29.957 21.069 36.189 -8.463 4.005 -0.003 H4 QCY 33 QCY H5 H3 H 0 1 N N N 28.551 19.780 37.793 -9.852 1.973 0.005 H5 QCY 34 QCY H6 H4 H 0 1 N N N 27.189 21.055 39.422 -8.792 -0.243 0.003 H6 QCY 35 QCY H2 H6 H 0 1 N N N 29.739 25.477 41.875 -2.122 0.415 -0.000 H2 QCY 36 QCY H7 H8 H 0 1 N N N 28.790 27.777 40.096 -3.480 -2.332 0.008 H7 QCY 37 QCY H12 H10 H 0 1 N N N 29.111 37.609 41.395 8.628 -0.531 0.015 H12 QCY 38 QCY H13 H11 H 0 1 N N N 29.891 39.760 42.303 9.990 1.482 0.010 H13 QCY 39 QCY H14 H12 H 0 1 N N N 31.150 39.817 44.454 8.941 3.708 -0.007 H14 QCY 40 QCY H15 H13 H 0 1 N N N 31.835 37.658 45.556 6.493 3.917 -0.013 H15 QCY 41 QCY H17 H14 H 0 1 N N N 30.503 32.392 44.592 3.682 -2.168 0.004 H17 QCY 42 QCY H18 H15 H 0 1 N N N 30.525 31.971 41.582 2.002 0.395 -0.003 H18 QCY 43 QCY H19 H16 H 0 1 N N N 29.860 30.758 45.107 2.377 -3.356 0.002 H19 QCY 44 QCY H21 H18 H 0 1 N N N 29.611 29.831 40.856 -0.433 -0.113 -0.000 H21 QCY 45 QCY H24 H19 H 0 1 N N N 29.706 28.336 45.552 0.528 -4.970 0.008 H24 QCY 46 QCY HA3 H20 H 0 1 N N N 29.659 33.574 41.069 6.365 -2.211 1.043 HA3 QCY 47 QCY HA2 H21 H 0 1 N N N 28.668 35.061 40.891 5.518 -2.476 -0.501 HA2 QCY 48 QCY HA1 H22 H 0 1 N N N 30.417 35.093 40.483 7.223 -1.962 -0.497 HA1 QCY 49 QCY HB3 H23 H 0 1 N N N 30.618 26.543 39.023 -3.439 2.759 1.022 HB3 QCY 50 QCY HB2 H24 H 0 1 N N N 31.568 25.077 38.604 -2.788 2.150 -0.519 HB2 QCY 51 QCY HB1 H25 H 0 1 N N N 30.512 25.846 37.371 -4.094 3.359 -0.521 HB1 QCY 52 QCY H1 H26 H 0 1 N N N 29.190 26.490 44.823 -2.310 -4.628 -0.870 H1 QCY 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 QCY C4 C3 DOUB Y N 1 QCY C4 C5 SING Y N 2 QCY C3 C2 SING Y N 3 QCY C5 C6 DOUB Y N 4 QCY C2 N2 SING Y N 5 QCY C2 C1 DOUB Y N 6 QCY C26 N2 SING N N 7 QCY C6 C1 SING Y N 8 QCY N2 C7 DOUB Y N 9 QCY C1 S2 SING Y N 10 QCY C7 S2 SING Y N 11 QCY C7 C8 SING N N 12 QCY C8 C9 DOUB N E 13 QCY C9 C22 SING N N 14 QCY C25 N1 SING N N 15 QCY C21 C22 DOUB Y N 16 QCY C21 C20 SING Y N 17 QCY C22 C23 SING Y N 18 QCY C12 C13 DOUB Y N 19 QCY C12 C11 SING Y N 20 QCY N1 C11 SING Y N 21 QCY N1 C16 DOUB Y N 22 QCY C18 C20 SING N N 23 QCY C18 C17 DOUB N E 24 QCY C13 C14 SING Y N 25 QCY C20 C19 DOUB Y N 26 QCY C11 C10 DOUB Y N 27 QCY C16 C17 SING N N 28 QCY C16 S1 SING Y N 29 QCY C23 O1 SING N N 30 QCY C23 C24 DOUB Y N 31 QCY C14 C15 DOUB Y N 32 QCY C10 C15 SING Y N 33 QCY C10 S1 SING Y N 34 QCY C19 C24 SING Y N 35 QCY C3 H3 SING N N 36 QCY C4 H4 SING N N 37 QCY C5 H5 SING N N 38 QCY C6 H6 SING N N 39 QCY C8 H2 SING N N 40 QCY C9 H7 SING N N 41 QCY C12 H12 SING N N 42 QCY C13 H13 SING N N 43 QCY C14 H14 SING N N 44 QCY C15 H15 SING N N 45 QCY C17 H17 SING N N 46 QCY C18 H18 SING N N 47 QCY C19 H19 SING N N 48 QCY C21 H21 SING N N 49 QCY C24 H24 SING N N 50 QCY C25 HA3 SING N N 51 QCY C25 HA2 SING N N 52 QCY C25 HA1 SING N N 53 QCY C26 HB3 SING N N 54 QCY C26 HB2 SING N N 55 QCY C26 HB1 SING N N 56 QCY O1 H1 SING N N 57 # # 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 QCY SMILES ACDLabs 12.01 "c45sc(\C=C\c3cc(C=[C@H]c2sc1ccccc1[n+]2C)ccc3O)[n+](c4cccc5)C" QCY InChI InChI 1.03 "InChI=1S/C26H21N2OS2/c1-27-20-7-3-5-9-23(20)30-25(27)15-12-18-11-14-22(29)19(17-18)13-16-26-28(2)21-8-4-6-10-24(21)31-26/h3-17H,1-2H3/q+1/p+1" QCY InChIKey InChI 1.03 ZYZHFHLUSJZEIK-UHFFFAOYSA-O QCY SMILES_CANONICAL CACTVS 3.385 "C[n+]1c(sc2ccccc12)/C=C/c3ccc(O)c(/C=C/c4sc5ccccc5[n+]4C)c3" QCY SMILES CACTVS 3.385 "C[n+]1c(sc2ccccc12)C=Cc3ccc(O)c(C=Cc4sc5ccccc5[n+]4C)c3" QCY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[n+]1c2ccccc2sc1/C=C/c3ccc(c(c3)/C=C/c4[n+](c5ccccc5s4)C)O" QCY SMILES "OpenEye OEToolkits" 2.0.6 "C[n+]1c2ccccc2sc1C=Cc3ccc(c(c3)C=Cc4[n+](c5ccccc5s4)C)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 QCY "SYSTEMATIC NAME" ACDLabs 12.01 "2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)" QCY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,4-bis[(~{E})-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QCY "Create component" 2018-10-19 RCSB QCY "Initial release" 2019-03-06 RCSB ##