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                    2009-03-06 
_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 InChI            InChI                1.02b 
;InChI=1/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/fC37H30N3O9S3/h38,41,44,47H/q+1
;
BHT InChIKey         InChI                1.02b QEJOESQJOWWNSS-KCGXHPSICL 
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 
# 
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 
# 
