data_T5C
# 
_chem_comp.id                                    T5C 
_chem_comp.name                                  2-{(1E,3Z,5E,7E)-7-[3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-1,3-DIHYDRO-2H-INDOL-2-YLIDENE]-4-METHYLHEPTA-1,3,5-TRIEN-1-YL}-3,3-DIMETHYL-5-SULFO-1-(2-SULFOETHYL)-3H-INDOLIUM 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C32 H39 N2 O12 S4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         TETRASULFOCYANINE 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2006-12-03 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        771.918 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     T5C 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
T5C O36  O36  O 0 1 N N N 91.943  -8.498  100.574 -2.744 -4.877  2.552   O36  T5C 1  
T5C S35  S35  S 0 1 N N N 91.751  -9.878  100.044 -3.641 -5.258  1.477   S35  T5C 2  
T5C O37  O37  O 0 1 N N N 90.884  -10.651 100.987 -5.063 -4.484  1.681   O37  T5C 3  
T5C O38  O38  O 0 1 N N N 91.082  -9.829  98.712  -3.909 -6.650  1.167   O38  T5C 4  
T5C C13  C13  C 0 1 N N N 93.378  -10.688 99.903  -3.142 -4.433  -0.003  C13  T5C 5  
T5C C12  C12  C 0 1 N N N 94.201  -10.398 98.636  -1.727 -4.792  -0.413  C12  T5C 6  
T5C N1   N1   N 0 1 N N N 95.178  -11.498 98.570  -1.335 -4.144  -1.647  N1   T5C 7  
T5C C9   C9   C 0 1 Y N N 96.347  -11.475 99.228  -0.857 -2.830  -1.642  C9   T5C 8  
T5C C8   C8   C 0 1 Y N N 96.929  -10.486 100.026 -0.676 -1.963  -0.575  C8   T5C 9  
T5C C7   C7   C 0 1 Y N N 98.195  -10.677 100.574 -0.177 -0.681  -0.829  C7   T5C 10 
T5C C6   C6   C 0 1 Y N N 98.900  -11.848 100.317 0.135  -0.276  -2.135  C6   T5C 11 
T5C S39  S39  S 0 1 N N N 100.476 -12.075 101.018 0.757  1.332   -2.417  S39  T5C 12 
T5C O41  O41  O 0 1 N N N 101.156 -10.749 101.152 1.373  1.797   -1.183  O41  T5C 13 
T5C O40  O40  O 0 1 N N N 100.328 -12.692 102.374 -0.563 2.263   -2.671  O40  T5C 14 
T5C O42  O42  O 0 1 N N N 101.293 -12.989 100.165 1.519  1.280   -3.654  O42  T5C 15 
T5C C5   C5   C 0 1 Y N N 98.337  -12.830 99.509  -0.047 -1.146  -3.210  C5   T5C 16 
T5C C4   C4   C 0 1 Y N N 97.068  -12.639 98.955  -0.541 -2.415  -2.950  C4   T5C 17 
T5C C3   C3   C 0 1 N N N 96.201  -13.502 98.048  -0.834 -3.553  -3.918  C3   T5C 18 
T5C C11  C11  C 0 1 N N N 96.960  -13.751 96.738  0.451  -3.990  -4.635  C11  T5C 19 
T5C C10  C10  C 0 1 N N N 95.857  -14.809 98.774  -1.910 -3.133  -4.928  C10  T5C 20 
T5C C2   C2   C 0 1 N N N 94.972  -12.596 97.839  -1.353 -4.651  -2.948  C2   T5C 21 
T5C C14  C14  C 0 1 N N N 93.876  -12.918 97.026  -1.739 -5.869  -3.359  C14  T5C 22 
T5C C15  C15  C 0 1 N N N 93.747  -14.095 96.297  -1.712 -6.283  -4.742  C15  T5C 23 
T5C C16  C16  C 0 1 N N N 92.619  -14.316 95.518  -2.101 -7.505  -5.142  C16  T5C 24 
T5C C17  C17  C 0 1 N N N 92.466  -15.485 94.780  -2.106 -8.007  -6.517  C17  T5C 25 
T5C C34  C34  C 0 1 N N N 93.543  -16.588 94.791  -1.629 -7.069  -7.602  C34  T5C 26 
T5C C18  C18  C 0 1 N N N 91.311  -15.633 94.026  -2.508 -9.247  -6.870  C18  T5C 27 
T5C C19  C19  C 0 1 N N N 91.099  -16.776 93.267  -2.552 -9.840  -8.193  C19  T5C 28 
T5C C20  C20  C 0 1 N N N 89.932  -16.891 92.526  -2.977 -11.093 -8.402  C20  T5C 29 
T5C C22  C22  C 0 1 N N N 89.585  -17.982 91.722  -2.988 -11.612 -9.768  C22  T5C 30 
T5C C23  C23  C 0 1 N N N 90.444  -19.250 91.517  -4.217 -11.463 -10.692 C23  T5C 31 
T5C C31  C31  C 0 1 N N N 90.681  -19.998 92.839  -4.527 -9.988  -10.963 C31  T5C 32 
T5C C30  C30  C 0 1 N N N 91.769  -18.935 90.799  -5.433 -12.192 -10.113 C30  T5C 33 
T5C C24  C24  C 0 1 Y N N 89.545  -20.083 90.613  -3.705 -12.149 -11.924 C24  T5C 34 
T5C C25  C25  C 0 1 Y N N 89.675  -21.362 90.065  -4.312 -12.373 -13.149 C25  T5C 35 
T5C C26  C26  C 0 1 Y N N 88.663  -21.871 89.257  -3.586 -13.050 -14.132 C26  T5C 36 
T5C S47  S47  S 0 1 N N N 88.783  -23.453 88.554  -4.315 -13.353 -15.691 S47  T5C 37 
T5C O48  O48  O 0 1 N N N 88.874  -23.320 87.067  -3.646 -14.503 -16.283 O48  T5C 38 
T5C O50  O50  O 0 1 N N N 90.008  -24.149 89.066  -3.929 -12.054 -16.604 O50  T5C 39 
T5C O49  O49  O 0 1 N N N 87.556  -24.233 88.909  -5.755 -13.354 -15.491 O49  T5C 40 
T5C C27  C27  C 0 1 Y N N 87.530  -21.113 89.001  -2.277 -13.491 -13.880 C27  T5C 41 
T5C C28  C28  C 0 1 Y N N 87.399  -19.841 89.543  -1.671 -13.262 -12.642 C28  T5C 42 
T5C C29  C29  C 0 1 Y N N 88.415  -19.310 90.336  -2.407 -12.588 -11.681 C29  T5C 43 
T5C N21  N21  N 1 1 N N N 88.484  -18.144 90.987  -2.021 -12.241 -10.370 N21  T5C 44 
T5C C32  C32  C 0 1 N N N 87.424  -17.123 90.916  -0.680 -12.605 -9.886  C32  T5C 45 
T5C C33  C33  C 0 1 N N N 87.808  -16.257 89.703  0.331  -11.577 -10.351 C33  T5C 46 
T5C S43  S43  S 0 1 N N N 86.917  -14.679 89.490  1.963  -11.904 -9.756  S43  T5C 47 
T5C O46  O46  O 0 1 N N N 86.833  -13.964 90.798  2.386  -13.205 -10.239 O46  T5C 48 
T5C O44  O44  O 0 1 N N N 85.544  -14.966 88.978  2.022  -11.560 -8.348  O44  T5C 49 
T5C O45  O45  O 0 1 N N N 87.647  -13.816 88.510  2.734  -10.749 -10.612 O45  T5C 50 
T5C H131 1H13 H 0 0 N N N 93.255  -11.790 100.021 -3.852 -4.739  -0.777  H131 T5C 51 
T5C H132 2H13 H 0 0 N N N 93.990  -10.450 100.805 -3.254 -3.360  0.175   H132 T5C 52 
T5C H121 1H12 H 0 0 N N N 94.659  -9.381  98.614  -1.001 -4.507  0.355   H121 T5C 53 
T5C H122 2H12 H 0 0 N N N 93.588  -10.279 97.713  -1.645 -5.870  -0.581  H122 T5C 54 
T5C H8   H8   H 0 1 N N N 96.385  -9.547  100.225 -0.912 -2.258  0.442   H8   T5C 55 
T5C H7   H7   H 0 1 N N N 98.641  -9.898  101.214 -0.028 0.013   -0.006  H7   T5C 56 
T5C H5   H5   H 0 1 N N N 98.896  -13.759 99.308  0.196  -0.830  -4.218  H5   T5C 57 
T5C H111 1H11 H 0 0 N N N 97.243  -12.792 96.246  0.217  -4.443  -5.602  H111 T5C 58 
T5C H112 2H11 H 0 0 N N N 96.285  -14.160 95.950  1.107  -3.130  -4.807  H112 T5C 59 
T5C H113 3H11 H 0 0 N N N 97.849  -14.406 96.889  0.996  -4.724  -4.034  H113 T5C 60 
T5C H101 1H10 H 0 0 N N N 95.042  -15.357 98.247  -2.252 -3.996  -5.507  H101 T5C 61 
T5C H102 2H10 H 0 0 N N N 95.341  -14.605 99.741  -2.773 -2.700  -4.412  H102 T5C 62 
T5C H103 3H10 H 0 0 N N N 96.746  -15.464 98.925  -1.515 -2.387  -5.623  H103 T5C 63 
T5C H14  H14  H 0 1 N N N 93.051  -12.189 96.954  -2.090 -6.578  -2.617  H14  T5C 64 
T5C H15  H15  H 0 1 N N N 94.543  -14.857 96.337  -1.355 -5.547  -5.458  H15  T5C 65 
T5C H16  H16  H 0 1 N N N 91.829  -13.547 95.485  -2.447 -8.191  -4.373  H16  T5C 66 
T5C H341 1H34 H 0 0 N N N 93.732  -16.874 95.852  -2.253 -6.170  -7.640  H341 T5C 67 
T5C H342 2H34 H 0 0 N N N 94.514  -16.123 94.501  -0.588 -6.774  -7.430  H342 T5C 68 
T5C H343 3H34 H 0 0 N N N 93.420  -17.525 94.199  -1.669 -7.527  -8.597  H343 T5C 69 
T5C H18  H18  H 0 1 N N N 90.552  -14.832 94.030  -2.849 -9.912  -6.075  H18  T5C 70 
T5C H191 1H19 H 0 0 N N N 91.190  -17.667 93.930  -2.228 -9.242  -9.038  H191 T5C 71 
T5C H201 1H20 H 0 0 N N N 89.878  -15.987 91.876  -3.315 -11.748 -7.608  H201 T5C 72 
T5C H311 1H31 H 0 0 N N N 89.719  -20.238 93.348  -4.813 -9.480  -10.037 H311 T5C 73 
T5C H312 2H31 H 0 0 N N N 91.125  -19.327 93.611  -3.651 -9.482  -11.378 H312 T5C 74 
T5C H313 3H31 H 0 0 N N N 91.301  -20.913 92.691  -5.350 -9.893  -11.677 H313 T5C 75 
T5C H301 1H30 H 0 0 N N N 92.340  -18.140 91.333  -5.118 -12.947 -9.387  H301 T5C 76 
T5C H302 2H30 H 0 0 N N N 91.591  -18.405 89.834  -6.100 -11.486 -9.609  H302 T5C 77 
T5C H303 3H30 H 0 0 N N N 92.389  -19.850 90.651  -5.995 -12.691 -10.907 H303 T5C 78 
T5C H25  H25  H 0 1 N N N 90.574  -21.968 90.270  -5.324 -12.029 -13.337 H25  T5C 79 
T5C H27  H27  H 0 1 N N N 86.729  -21.524 88.363  -1.720 -14.018 -14.651 H27  T5C 80 
T5C H28  H28  H 0 1 N N N 86.488  -19.252 89.344  -0.659 -13.608 -12.465 H28  T5C 81 
T5C H321 1H32 H 0 0 N N N 87.282  -16.547 91.860  -0.459 -13.610 -10.258 H321 T5C 82 
T5C H322 2H32 H 0 0 N N N 86.391  -17.541 90.869  -0.737 -12.629 -8.794  H322 T5C 83 
T5C H331 1H33 H 0 0 N N N 87.717  -16.863 88.771  0.066  -10.590 -9.961  H331 T5C 84 
T5C H332 2H33 H 0 0 N N N 88.906  -16.064 89.718  0.393  -11.513 -11.443 H332 T5C 85 
T5C H37  H37  H 0 1 N N N 91.359  -10.815 101.793 -4.995 -3.539  1.955   H37  T5C 86 
T5C H40  H40  H 0 1 N N N 100.297 -13.638 102.290 -1.176 2.342   -1.903  H40  T5C 87 
T5C H45  H45  H 0 1 N N N 87.802  -12.961 88.894  2.804  -10.917 -11.581 H45  T5C 88 
T5C H50  H50  H 0 1 N N N 90.612  -24.296 88.348  -2.965 -11.932 -16.776 H50  T5C 89 
# 
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 
T5C O36 S35  DOUB N N 1  
T5C S35 O37  SING N N 2  
T5C S35 O38  DOUB N N 3  
T5C S35 C13  SING N N 4  
T5C O37 H37  SING N N 5  
T5C C13 C12  SING N N 6  
T5C C13 H131 SING N N 7  
T5C C13 H132 SING N N 8  
T5C C12 N1   SING N N 9  
T5C C12 H121 SING N N 10 
T5C C12 H122 SING N N 11 
T5C N1  C9   SING N N 12 
T5C N1  C2   SING N N 13 
T5C C9  C8   SING Y N 14 
T5C C9  C4   DOUB Y N 15 
T5C C8  C7   DOUB Y N 16 
T5C C8  H8   SING N N 17 
T5C C7  C6   SING Y N 18 
T5C C7  H7   SING N N 19 
T5C C6  S39  SING N N 20 
T5C C6  C5   DOUB Y N 21 
T5C S39 O41  DOUB N N 22 
T5C S39 O40  SING N N 23 
T5C S39 O42  DOUB N N 24 
T5C O40 H40  SING N N 25 
T5C C5  C4   SING Y N 26 
T5C C5  H5   SING N N 27 
T5C C4  C3   SING N N 28 
T5C C3  C11  SING N N 29 
T5C C3  C10  SING N N 30 
T5C C3  C2   SING N N 31 
T5C C11 H111 SING N N 32 
T5C C11 H112 SING N N 33 
T5C C11 H113 SING N N 34 
T5C C10 H101 SING N N 35 
T5C C10 H102 SING N N 36 
T5C C10 H103 SING N N 37 
T5C C2  C14  DOUB N E 38 
T5C C14 C15  SING N N 39 
T5C C14 H14  SING N N 40 
T5C C15 C16  DOUB N E 41 
T5C C15 H15  SING N N 42 
T5C C16 C17  SING N N 43 
T5C C16 H16  SING N N 44 
T5C C17 C34  SING N N 45 
T5C C17 C18  DOUB N E 46 
T5C C34 H341 SING N N 47 
T5C C34 H342 SING N N 48 
T5C C34 H343 SING N N 49 
T5C C18 C19  SING N N 50 
T5C C18 H18  SING N N 51 
T5C C19 H191 SING N N 52 
T5C C19 C20  DOUB N N 53 
T5C C20 H201 SING N N 54 
T5C C20 C22  SING N N 55 
T5C C22 C23  SING N N 56 
T5C C22 N21  DOUB N N 57 
T5C C23 C31  SING N N 58 
T5C C23 C30  SING N N 59 
T5C C23 C24  SING N N 60 
T5C C31 H311 SING N N 61 
T5C C31 H312 SING N N 62 
T5C C31 H313 SING N N 63 
T5C C30 H301 SING N N 64 
T5C C30 H302 SING N N 65 
T5C C30 H303 SING N N 66 
T5C C24 C25  SING Y N 67 
T5C C24 C29  DOUB Y N 68 
T5C C25 H25  SING N N 69 
T5C C25 C26  DOUB Y N 70 
T5C C26 S47  SING N N 71 
T5C C26 C27  SING Y N 72 
T5C S47 O48  DOUB N N 73 
T5C S47 O50  SING N N 74 
T5C S47 O49  DOUB N N 75 
T5C O50 H50  SING N N 76 
T5C C27 H27  SING N N 77 
T5C C27 C28  DOUB Y N 78 
T5C C28 H28  SING N N 79 
T5C C28 C29  SING Y N 80 
T5C C29 N21  SING N N 81 
T5C N21 C32  SING N N 82 
T5C C32 H321 SING N N 83 
T5C C32 H322 SING N N 84 
T5C C32 C33  SING N N 85 
T5C C33 H331 SING N N 86 
T5C C33 H332 SING N N 87 
T5C C33 S43  SING N N 88 
T5C S43 O46  DOUB N N 89 
T5C S43 O44  DOUB N N 90 
T5C S43 O45  SING N N 91 
T5C O45 H45  SING N N 92 
# 
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 
T5C SMILES           ACDLabs              10.04 O=S(=O)(O)CC[N+]=2c1ccc(cc1C(C=2\C=C\C=C(\C=C\C=C4\N(c3ccc(cc3C4(C)C)S(=O)(=O)O)CCS(=O)(=O)O)C)(C)C)S(=O)(=O)O 
T5C InChI            InChI                1.02b 
;InChI=1/C32H38N2O12S4/c1-22(8-6-10-29-31(2,3)25-20-23(49(41,42)43)12-14-27(25)33(29)16-18-47(35,36)37)9-7-11-30-32(4,5)26-21-24(50(44,45)46)13-15-28(26)34(30)17-19-48(38,39)40/h6-15,20-21H,16-19H2,1-5H3,(H3-,35,36,37,38,39,40,41,42,43,44,45,46)/p+1/fC32H39N2O12S4/h35,38,41,44H/q+1
;
T5C InChIKey         InChI                1.02b WKWHOLCUESSZIQ-VRLCLORJCE 
T5C SMILES_CANONICAL CACTVS               3.341 CC(/C=C/C=C1/N(CC[S](O)(=O)=O)c2ccc(cc2C1(C)C)[S](O)(=O)=O)=C\C=C\C3=[N+](CC[S](O)(=O)=O)c4ccc(cc4C3(C)C)[S](O)(=O)=O 
T5C SMILES           CACTVS               3.341 CC(C=CC=C1N(CC[S](O)(=O)=O)c2ccc(cc2C1(C)C)[S](O)(=O)=O)=CC=CC3=[N+](CC[S](O)(=O)=O)c4ccc(cc4C3(C)C)[S](O)(=O)=O 
T5C SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C\C(=C/C=CC1=[N+](c2ccc(cc2C1(C)C)S(=O)(=O)O)CCS(=O)(=O)O)\C=C\C=C\3/C(c4cc(ccc4N3CCS(=O)(=O)O)S(=O)(=O)O)(C)C 
T5C SMILES           "OpenEye OEToolkits" 1.5.0 CC(=CC=CC1=[N+](c2ccc(cc2C1(C)C)S(=O)(=O)O)CCS(=O)(=O)O)C=CC=C3C(c4cc(ccc4N3CCS(=O)(=O)O)S(=O)(=O)O)(C)C 
# 
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 
T5C "SYSTEMATIC NAME" ACDLabs              10.04 2-{(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-1,3-dihydro-2H-indol-2-ylidene]-4-methylhepta-1,3,5-trien-1-yl}-3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)-3H-indolium 
T5C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2E)-2-[(2E,4E)-7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-methyl-hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid"          
# 
