data_BHT # _chem_comp.id BHT _chem_comp.name "N-[4-(BIS{4-[(3-SULFOPHENYL)AMINO]PHENYL}METHYLENE)CYCLOHEXA-2,5-DIEN-1-YLIDENE]-4-SULFOBENZENAMINIUM" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H30 N3 O9 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "BLUE HT" _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2005-06-03 _chem_comp.pdbx_modified_date 2021-03-01 _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 756.844 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BHT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code ? _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 BHT O43 O43 O 0 1 N N N 16.475 2.901 42.168 7.192 2.027 0.691 O43 BHT 1 BHT S39 S39 S 0 1 N N N 17.338 3.991 42.735 6.419 2.447 -0.551 S39 BHT 2 BHT O44 O44 O 0 1 N N N 18.550 3.371 43.366 5.355 1.512 -0.677 O44 BHT 3 BHT O45 O45 O 0 1 N N N 17.755 4.926 41.638 7.399 2.716 -1.544 O45 BHT 4 BHT C32 C32 C 0 1 Y N N 16.428 4.854 43.954 5.656 3.995 -0.198 C32 BHT 5 BHT C26 C26 C 0 1 Y N N 17.057 5.546 44.988 4.391 4.031 0.356 C26 BHT 6 BHT C38 C38 C 0 1 Y N N 15.047 4.681 43.958 6.327 5.173 -0.471 C38 BHT 7 BHT C33 C33 C 0 1 Y N N 14.286 5.174 45.012 5.732 6.391 -0.196 C33 BHT 8 BHT C27 C27 C 0 1 Y N N 14.923 5.843 46.052 4.465 6.435 0.352 C27 BHT 9 BHT C23 C23 C 0 1 Y N N 16.300 6.043 46.048 3.788 5.253 0.628 C23 BHT 10 BHT N20 N20 N 0 1 N N N 16.743 6.857 47.006 2.507 5.293 1.183 N20 BHT 11 BHT C17 C17 C 0 1 Y N N 17.915 7.450 47.236 1.586 4.298 0.877 C17 BHT 12 BHT C12 C12 C 0 1 Y N N 17.913 8.343 48.303 1.663 3.632 -0.345 C12 BHT 13 BHT C6 C6 C 0 1 Y N N 19.010 9.162 48.547 0.760 2.655 -0.650 C6 BHT 14 BHT C11 C11 C 0 1 Y N N 19.051 7.353 46.434 0.587 3.971 1.792 C11 BHT 15 BHT C5 C5 C 0 1 Y N N 20.153 8.172 46.681 -0.324 2.998 1.493 C5 BHT 16 BHT C2 C2 C 0 1 Y N N 20.132 9.094 47.726 -0.247 2.322 0.268 C2 BHT 17 BHT C1 C1 C 0 1 N N N 21.127 10.052 47.920 -1.221 1.271 -0.056 C1 BHT 18 BHT C4 C4 C 0 1 N N N 21.396 11.002 46.935 -0.794 -0.063 -0.213 C4 BHT 19 BHT C10 C10 C 0 1 N N N 20.865 10.907 45.649 -1.730 -1.072 -0.524 C10 BHT 20 BHT C16 C16 C 0 1 N N N 21.114 11.892 44.696 -1.320 -2.354 -0.676 C16 BHT 21 BHT C9 C9 C 0 1 N N N 22.181 12.111 47.241 0.572 -0.389 -0.059 C9 BHT 22 BHT C15 C15 C 0 1 N N N 22.423 13.097 46.291 0.983 -1.672 -0.205 C15 BHT 23 BHT C19 C19 C 0 1 N N N 21.898 13.000 45.005 0.046 -2.681 -0.522 C19 BHT 24 BHT N22 N22 N 1 1 N N N 22.280 13.841 44.040 0.451 -3.945 -0.670 N22 BHT 25 BHT C25 C25 C 0 1 Y N N 22.982 14.964 44.202 1.744 -4.280 -0.413 C25 BHT 26 BHT C30 C30 C 0 1 Y N N 23.381 15.683 43.079 2.306 -4.010 0.841 C30 BHT 27 BHT C36 C36 C 0 1 Y N N 24.148 16.839 43.211 3.617 -4.353 1.093 C36 BHT 28 BHT C42 C42 C 0 1 Y N N 24.520 17.294 44.474 4.378 -4.962 0.110 C42 BHT 29 BHT S49 S49 S 0 1 N N N 25.480 18.747 44.666 6.053 -5.396 0.443 S49 BHT 30 BHT O51 O51 O 0 1 N N N 26.766 18.617 43.904 6.054 -6.811 1.002 O51 BHT 31 BHT O52 O52 O 0 1 N N N 25.777 18.939 46.124 6.463 -4.557 1.515 O52 BHT 32 BHT O50 O50 O 0 1 N N N 24.726 19.935 44.147 6.689 -5.481 -0.824 O50 BHT 33 BHT C37 C37 C 0 1 Y N N 24.127 16.583 45.603 3.833 -5.226 -1.135 C37 BHT 34 BHT C31 C31 C 0 1 Y N N 23.369 15.425 45.460 2.522 -4.895 -1.402 C31 BHT 35 BHT C3 C3 C 0 1 Y N N 21.707 10.176 49.184 -2.641 1.611 -0.217 C3 BHT 36 BHT C8 C8 C 0 1 Y N N 21.374 11.277 49.966 -3.591 1.103 0.681 C8 BHT 37 BHT C14 C14 C 0 1 Y N N 21.783 11.352 51.294 -4.910 1.422 0.528 C14 BHT 38 BHT C7 C7 C 0 1 Y N N 22.482 9.164 49.748 -3.050 2.448 -1.264 C7 BHT 39 BHT C13 C13 C 0 1 Y N N 22.890 9.234 51.081 -4.371 2.758 -1.412 C13 BHT 40 BHT C18 C18 C 0 1 Y N N 22.526 10.324 51.867 -5.312 2.251 -0.518 C18 BHT 41 BHT N21 N21 N 0 1 N N N 22.642 10.368 53.196 -6.656 2.573 -0.669 N21 BHT 42 BHT C24 C24 C 0 1 Y N N 23.263 9.591 54.083 -7.641 1.678 -0.245 C24 BHT 43 BHT C28 C28 C 0 1 Y N N 24.097 8.515 53.779 -7.390 0.312 -0.252 C28 BHT 44 BHT C29 C29 C 0 1 Y N N 23.101 9.973 55.413 -8.876 2.152 0.180 C29 BHT 45 BHT C35 C35 C 0 1 Y N N 23.753 9.301 56.441 -9.848 1.264 0.598 C35 BHT 46 BHT C40 C40 C 0 1 Y N N 24.584 8.230 56.128 -9.592 -0.095 0.595 C40 BHT 47 BHT C34 C34 C 0 1 Y N N 24.758 7.840 54.804 -8.364 -0.570 0.173 C34 BHT 48 BHT S41 S41 S 0 1 N N N 25.865 6.523 54.479 -8.045 -2.303 0.171 S41 BHT 49 BHT O47 O47 O 0 1 N N N 25.130 5.396 53.817 -8.465 -2.842 -1.189 O47 BHT 50 BHT O48 O48 O 0 1 N N N 26.448 6.034 55.772 -6.630 -2.435 0.218 O48 BHT 51 BHT O46 O46 O 0 1 N N N 26.980 6.995 53.594 -8.955 -2.865 1.106 O46 BHT 52 BHT H45 H45 H 0 1 N N N 17.843 5.805 41.987 ? ? ? H45 BHT 53 BHT H26 H26 H 0 1 N N N 18.126 5.696 44.968 3.868 3.111 0.569 H26 BHT 54 BHT H38 H38 H 0 1 N N N 14.566 4.163 43.141 7.317 5.142 -0.901 H38 BHT 55 BHT H33 H33 H 0 1 N N N 13.214 5.039 45.023 6.258 7.310 -0.411 H33 BHT 56 BHT H27 H27 H 0 1 N N N 14.337 6.215 46.879 4.001 7.386 0.566 H27 BHT 57 BHT H20 H20 H 0 1 N N N 16.051 7.067 47.697 2.260 6.015 1.782 H20 BHT 58 BHT H12 H12 H 0 1 N N N 17.050 8.401 48.949 2.438 3.889 -1.051 H12 BHT 59 BHT H6 H6 H 0 1 N N N 18.991 9.853 49.377 0.820 2.138 -1.597 H6 BHT 60 BHT H11 H11 H 0 1 N N N 19.078 6.643 45.621 0.531 4.489 2.738 H11 BHT 61 BHT H5 H5 H 0 1 N N N 21.031 8.091 46.057 -1.097 2.745 2.203 H5 BHT 62 BHT H10 H10 H 0 1 N N N 20.252 10.057 45.388 -2.774 -0.822 -0.642 H10 BHT 63 BHT H16 H16 H 0 1 N N N 20.694 11.795 43.706 -2.037 -3.126 -0.914 H16 BHT 64 BHT H9 H9 H 0 1 N N N 22.607 12.206 48.229 1.288 0.384 0.179 H9 BHT 65 BHT H15 H15 H 0 1 N N N 23.028 13.952 46.555 2.027 -1.921 -0.087 H15 BHT 66 BHT H22 H22 H 0 1 N N N 22.014 13.606 43.105 -0.177 -4.625 -0.961 H22 BHT 67 BHT H30 H30 H 0 1 N N N 23.093 15.342 42.096 1.713 -3.536 1.609 H30 BHT 68 BHT H36 H36 H 0 1 N N N 24.455 17.384 42.331 4.051 -4.146 2.060 H36 BHT 69 BHT H51 H51 H 0 1 N N N 26.581 18.590 42.973 6.976 -7.041 1.182 H51 BHT 70 BHT H37 H37 H 0 1 N N N 24.409 16.928 46.587 4.435 -5.701 -1.896 H37 BHT 71 BHT H31 H31 H 0 1 N N N 23.075 14.873 46.340 2.097 -5.107 -2.372 H31 BHT 72 BHT H8 H8 H 0 1 N N N 20.793 12.081 49.539 -3.281 0.461 1.491 H8 BHT 73 BHT H14 H14 H 0 1 N N N 21.521 12.217 51.886 -5.643 1.031 1.218 H14 BHT 74 BHT H7 H7 H 0 1 N N N 22.770 8.315 49.146 -2.321 2.842 -1.957 H7 BHT 75 BHT H13 H13 H 0 1 N N N 23.489 8.441 51.504 -4.688 3.399 -2.221 H13 BHT 76 BHT H21 H21 H 0 1 N N N 22.165 11.143 53.611 -6.910 3.419 -1.070 H21 BHT 77 BHT H28 H28 H 0 1 N N N 24.230 8.206 52.753 -6.431 -0.060 -0.582 H28 BHT 78 BHT H29 H29 H 0 1 N N N 22.457 10.807 55.650 -9.076 3.213 0.184 H29 BHT 79 BHT H35 H35 H 0 1 N N N 23.616 9.606 57.468 -10.808 1.632 0.929 H35 BHT 80 BHT H40 H40 H 0 1 N N N 25.096 7.699 56.917 -10.354 -0.787 0.924 H40 BHT 81 BHT H46 H46 H 0 1 N N N 26.659 7.095 52.705 ? ? ? H46 BHT 82 # # 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 BHT O43 S39 DOUB N N 1 BHT S39 O44 DOUB N N 2 BHT S39 O45 SING N N 3 BHT S39 C32 SING N N 4 BHT O45 H45 SING N N 5 BHT C32 C26 SING Y N 6 BHT C32 C38 DOUB Y N 7 BHT C26 C23 DOUB Y N 8 BHT C26 H26 SING N N 9 BHT C38 C33 SING Y N 10 BHT C38 H38 SING N N 11 BHT C33 C27 DOUB Y N 12 BHT C33 H33 SING N N 13 BHT C27 C23 SING Y N 14 BHT C27 H27 SING N N 15 BHT C23 N20 SING N N 16 BHT N20 C17 SING N N 17 BHT N20 H20 SING N N 18 BHT C17 C12 SING Y N 19 BHT C17 C11 DOUB Y N 20 BHT C12 C6 DOUB Y N 21 BHT C12 H12 SING N N 22 BHT C6 C2 SING Y N 23 BHT C6 H6 SING N N 24 BHT C11 C5 SING Y N 25 BHT C11 H11 SING N N 26 BHT C5 C2 DOUB Y N 27 BHT C5 H5 SING N N 28 BHT C2 C1 SING N N 29 BHT C1 C4 DOUB N N 30 BHT C1 C3 SING N N 31 BHT C4 C10 SING N N 32 BHT C4 C9 SING N N 33 BHT C10 C16 DOUB N N 34 BHT C10 H10 SING N N 35 BHT C16 C19 SING N N 36 BHT C16 H16 SING N N 37 BHT C9 C15 DOUB N N 38 BHT C9 H9 SING N N 39 BHT C15 C19 SING N N 40 BHT C15 H15 SING N N 41 BHT C19 N22 DOUB N N 42 BHT N22 C25 SING N N 43 BHT N22 H22 SING N N 44 BHT C25 C30 DOUB Y N 45 BHT C25 C31 SING Y N 46 BHT C30 C36 SING Y N 47 BHT C30 H30 SING N N 48 BHT C36 C42 DOUB Y N 49 BHT C36 H36 SING N N 50 BHT C42 S49 SING N N 51 BHT C42 C37 SING Y N 52 BHT S49 O51 SING N N 53 BHT S49 O52 DOUB N N 54 BHT S49 O50 DOUB N N 55 BHT O51 H51 SING N N 56 BHT C37 C31 DOUB Y N 57 BHT C37 H37 SING N N 58 BHT C31 H31 SING N N 59 BHT C3 C8 SING Y N 60 BHT C3 C7 DOUB Y N 61 BHT C8 C14 DOUB Y N 62 BHT C8 H8 SING N N 63 BHT C14 C18 SING Y N 64 BHT C14 H14 SING N N 65 BHT C7 C13 SING Y N 66 BHT C7 H7 SING N N 67 BHT C13 C18 DOUB Y N 68 BHT C13 H13 SING N N 69 BHT C18 N21 SING N N 70 BHT N21 C24 SING N N 71 BHT N21 H21 SING N N 72 BHT C24 C28 SING Y N 73 BHT C24 C29 DOUB Y N 74 BHT C28 C34 DOUB Y N 75 BHT C28 H28 SING N N 76 BHT C29 C35 SING Y N 77 BHT C29 H29 SING N N 78 BHT C35 C40 DOUB Y N 79 BHT C35 H35 SING N N 80 BHT C40 C34 SING Y N 81 BHT C40 H40 SING N N 82 BHT C34 S41 SING N N 83 BHT S41 O47 DOUB N N 84 BHT S41 O48 DOUB N N 85 BHT S41 O46 SING N N 86 BHT O46 H46 SING N N 87 # # 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 BHT SMILES ACDLabs 10.04 "O=S(=O)(O)c1cccc(c1)Nc2ccc(cc2)\C(=C4/C=C/C(=[NH+]\c3ccc(cc3)S(=O)(=O)O)C=C4)c6ccc(Nc5cccc(c5)S(=O)(=O)O)cc6" BHT SMILES_CANONICAL CACTVS 3.341 "O[S](=O)(=O)c1ccc(cc1)[NH+]=C2C=CC(C=C2)=C(c3ccc(Nc4cccc(c4)[S](O)(=O)=O)cc3)c5ccc(Nc6cccc(c6)[S](O)(=O)=O)cc5" BHT SMILES CACTVS 3.341 "O[S](=O)(=O)c1ccc(cc1)[NH+]=C2C=CC(C=C2)=C(c3ccc(Nc4cccc(c4)[S](O)(=O)=O)cc3)c5ccc(Nc6cccc(c6)[S](O)(=O)=O)cc5" BHT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)S(=O)(=O)O)Nc2ccc(cc2)C(=C3C=CC(=[NH+]c4ccc(cc4)S(=O)(=O)O)C=C3)c5ccc(cc5)Nc6cccc(c6)S(=O)(=O)O" BHT SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)S(=O)(=O)O)Nc2ccc(cc2)C(=C3C=CC(=[NH+]c4ccc(cc4)S(=O)(=O)O)C=C3)c5ccc(cc5)Nc6cccc(c6)S(=O)(=O)O" BHT InChI InChI 1.03 "InChI=1S/C37H29N3O9S3/c41-50(42,43)34-21-19-31(20-22-34)38-28-13-7-25(8-14-28)37(26-9-15-29(16-10-26)39-32-3-1-5-35(23-32)51(44,45)46)27-11-17-30(18-12-27)40-33-4-2-6-36(24-33)52(47,48)49/h1-24,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)/p+1" BHT InChIKey InChI 1.03 QEJOESQJOWWNSS-UHFFFAOYSA-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 BHT "SYSTEMATIC NAME" ACDLabs 10.04 "N-[4-(bis{4-[(3-sulfophenyl)amino]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene]-4-sulfoanilinium" BHT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[4-[bis[4-[(3-sulfophenyl)amino]phenyl]methylidene]-1-cyclohexa-2,5-dienylidene]-(4-sulfophenyl)azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BHT "Create component" 2005-06-03 RCSB BHT "Modify descriptor" 2011-06-04 RCSB BHT "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BHT _pdbx_chem_comp_synonyms.name "BLUE HT" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##