data_5CY
# 
_chem_comp.id                                    5CY 
_chem_comp.name                                  "N,N'-(dipropyl)-tetramethylindodicarbocyanine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H39 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2008-01-17 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        471.654 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5CY 
_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        3BEP 
_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 
5CY N1   N1   N 0 1 N N N -2.369 -1.510 -7.301  -3.811 -0.071 -0.743 N1   5CY 1  
5CY C1   C1   C 0 1 N N N -2.468 0.033  -1.915  4.316  -0.365 -2.950 C1   5CY 2  
5CY O1   O1   O 0 1 N N N -3.661 -4.715 -3.961  -2.460 -4.738 -0.916 O1   5CY 3  
5CY C10  C10  C 0 1 N N N -3.354 -1.174 -8.088  -3.020 0.790  -0.018 C10  5CY 4  
5CY C11  C11  C 0 1 N N N -2.383 -1.847 -5.838  -3.292 -1.139 -1.601 C11  5CY 5  
5CY C12  C12  C 0 1 N N N -2.650 -3.342 -5.646  -3.142 -2.423 -0.783 C12  5CY 6  
5CY C13  C13  C 0 1 N N N -2.670 -3.717 -4.171  -2.600 -3.538 -1.680 C13  5CY 7  
5CY C14  C14  C 0 1 Y N N -1.127 -1.531 -8.043  -5.166 0.194  -0.555 C14  5CY 8  
5CY C15  C15  C 0 1 Y N N 0.166  -1.837 -7.588  -6.293 -0.429 -1.091 C15  5CY 9  
5CY C16  C16  C 0 1 Y N N 1.216  -1.787 -8.512  -7.555 0.015  -0.754 C16  5CY 10 
5CY C17  C17  C 0 1 Y N N 0.974  -1.439 -9.849  -7.713 1.078  0.116  C17  5CY 11 
5CY C18  C18  C 0 1 Y N N -0.325 -1.137 -10.280 -6.599 1.701  0.651  C18  5CY 12 
5CY C19  C19  C 0 1 Y N N -1.374 -1.189 -9.349  -5.337 1.261  0.317  C19  5CY 13 
5CY O2   O2   O 0 1 N N N -9.691 -1.680 -5.279  0.699  -2.629 3.051  O2   5CY 14 
5CY C2   C2   C 0 1 N N N -4.002 -0.062 -1.799  4.132  0.509  -1.708 C2   5CY 15 
5CY N2   N2   N 1 1 N N N -5.328 -1.495 -3.150  4.227  -0.894 0.190  N2   5CY 16 
5CY C20  C20  C 0 1 N N N -2.838 -0.921 -9.525  -3.956 1.724  0.720  C20  5CY 17 
5CY C21  C21  C 0 1 N N N -3.036 0.541  -9.969  -3.720 3.171  0.286  C21  5CY 18 
5CY C22  C22  C 0 1 N N N -3.428 -1.920 -10.537 -3.771 1.580  2.233  C22  5CY 19 
5CY C23  C23  C 0 1 N N N -6.123 -2.169 -4.198  3.746  -1.003 1.573  C23  5CY 20 
5CY C24  C24  C 0 1 N N N -7.592 -1.746 -4.130  2.401  -1.732 1.589  C24  5CY 21 
5CY C25  C25  C 0 1 N N N -8.338 -2.098 -5.406  1.955  -1.949 3.036  C25  5CY 22 
5CY C26  C26  C 0 1 Y N N -5.144 -2.123 -1.900  5.432  -0.168 0.131  C26  5CY 23 
5CY C27  C27  C 0 1 Y N N -5.617 -3.366 -1.439  6.535  -0.194 0.982  C27  5CY 24 
5CY C28  C28  C 0 1 Y N N -5.298 -3.778 -0.140  7.627  0.609  0.728  C28  5CY 25 
5CY C29  C29  C 0 1 Y N N -4.519 -2.966 0.692   7.636  1.445  -0.373 C29  5CY 26 
5CY C3   C3   C 0 1 N N N -4.562 1.155  -1.035  3.545  1.870  -2.088 C3   5CY 27 
5CY C30  C30  C 0 1 Y N N -4.050 -1.732 0.233   6.540  1.480  -1.223 C30  5CY 28 
5CY C31  C31  C 0 1 Y N N -4.376 -1.328 -1.072  5.446  0.679  -0.971 C31  5CY 29 
5CY C4   C4   C 0 1 N N S -4.670 -0.254 -3.164  3.239  -0.201 -0.665 C4   5CY 30 
5CY C5   C5   C 0 1 N N N -4.553 0.704  -4.116  2.451  0.803  0.136  C5   5CY 31 
5CY C6   C6   C 0 1 N N N -5.450 1.060  -5.196  1.117  0.792  0.092  C6   5CY 32 
5CY C7   C7   C 0 1 N N N -5.063 1.092  -6.481  0.352  1.767  0.870  C7   5CY 33 
5CY C8   C8   C 0 1 N N N -5.459 0.092  -7.449  -1.000 1.756  0.826  C8   5CY 34 
5CY C9   C9   C 0 1 N N N -4.787 -1.059 -7.624  -1.675 0.801  0.026  C9   5CY 35 
5CY H1   H1   H 0 1 N N N -2.181 0.056  -2.977  4.984  0.135  -3.651 H1   5CY 36 
5CY H1A  H1A  H 0 1 N N N -2.119 0.952  -1.421  4.747  -1.324 -2.658 H1A  5CY 37 
5CY H1B  H1B  H 0 1 N N N -2.009 -0.841 -1.430  3.349  -0.531 -3.424 H1B  5CY 38 
5CY HO1  HO1  H 0 1 N N N -3.882 -5.122 -4.790  -2.120 -5.489 -1.422 HO1  5CY 39 
5CY H11  H11  H 0 1 N N N -1.408 -1.593 -5.398  -3.985 -1.312 -2.425 H11  5CY 40 
5CY H11A H11A H 0 0 N N N -3.179 -1.272 -5.343  -2.321 -0.846 -1.999 H11A 5CY 41 
5CY H12  H12  H 0 1 N N N -3.627 -3.588 -6.088  -2.449 -2.250 0.040  H12  5CY 42 
5CY H12A H12A H 0 0 N N N -1.842 -3.905 -6.137  -4.113 -2.716 -0.386 H12A 5CY 43 
5CY H13  H13  H 0 1 N N N -2.906 -2.829 -3.567  -1.629 -3.245 -2.078 H13  5CY 44 
5CY H13A H13A H 0 0 N N N -1.684 -4.103 -3.872  -3.293 -3.711 -2.503 H13A 5CY 45 
5CY H15  H15  H 0 1 N N N 0.345  -2.103 -6.557  -6.178 -1.259 -1.771 H15  5CY 46 
5CY H16  H16  H 0 1 N N N 2.221  -2.018 -8.193  -8.425 -0.471 -1.171 H16  5CY 47 
5CY H17  H17  H 0 1 N N N 1.794  -1.404 -10.551 -8.703 1.423  0.376  H17  5CY 48 
5CY H18  H18  H 0 1 N N N -0.515 -0.869 -11.309 -6.719 2.532  1.331  H18  5CY 49 
5CY HO2  HO2  H 0 1 N N N -9.909 -1.587 -4.359  0.355  -2.801 3.939  HO2  5CY 50 
5CY H21  H21  H 0 1 N N N -3.083 1.191  -9.083  -3.901 3.263  -0.785 H21  5CY 51 
5CY H21A H21A H 0 0 N N N -2.192 0.849  -10.604 -4.402 3.828  0.827  H21A 5CY 52 
5CY H21B H21B H 0 0 N N N -3.974 0.628  -10.537 -2.691 3.454  0.507  H21B 5CY 53 
5CY H22  H22  H 0 1 N N N -3.569 -1.420 -11.507 -2.743 1.826  2.498  H22  5CY 54 
5CY H22A H22A H 0 0 N N N -2.739 -2.769 -10.659 -4.452 2.258  2.747  H22A 5CY 55 
5CY H22B H22B H 0 0 N N N -4.398 -2.285 -10.169 -3.987 0.554  2.529  H22B 5CY 56 
5CY H23  H23  H 0 1 N N N -5.718 -1.897 -5.184  4.469  -1.563 2.166  H23  5CY 57 
5CY H23A H23A H 0 0 N N N -6.063 -3.256 -4.040  3.624  -0.006 1.995  H23A 5CY 58 
5CY H24  H24  H 0 1 N N N -8.070 -2.265 -3.286  1.656  -1.131 1.066  H24  5CY 59 
5CY H24A H24A H 0 0 N N N -7.630 -0.654 -3.999  2.504  -2.696 1.092  H24A 5CY 60 
5CY H25  H25  H 0 1 N N N -8.300 -3.185 -5.569  1.852  -0.984 3.533  H25  5CY 61 
5CY H25A H25A H 0 0 N N N -7.870 -1.591 -6.263  2.700  -2.549 3.560  H25A 5CY 62 
5CY H27  H27  H 0 1 N N N -6.218 -3.994 -2.080  6.534  -0.845 1.844  H27  5CY 63 
5CY H28  H28  H 0 1 N N N -5.656 -4.730 0.223   8.479  0.585  1.391  H28  5CY 64 
5CY H29  H29  H 0 1 N N N -4.279 -3.294 1.693   8.493  2.072  -0.571 H29  5CY 65 
5CY H3   H3   H 0 1 N N N -4.695 0.893  0.025   2.570  1.727  -2.553 H3   5CY 66 
5CY H3A  H3A  H 0 1 N N N -3.858 1.996  -1.119  3.434  2.481  -1.192 H3A  5CY 67 
5CY H3B  H3B  H 0 1 N N N -5.532 1.443  -1.466  4.212  2.371  -2.789 H3B  5CY 68 
5CY H30  H30  H 0 1 N N N -3.448 -1.101 0.870   6.545  2.133  -2.083 H30  5CY 69 
5CY H5   H5   H 0 1 N N N -3.650 1.294  -4.060  2.965  1.531  0.746  H5   5CY 70 
5CY H6   H6   H 0 1 N N N -6.473 1.310  -4.957  0.603  0.064  -0.517 H6   5CY 71 
5CY H7   H7   H 0 1 N N N -4.427 1.901  -6.807  0.866  2.496  1.479  H7   5CY 72 
5CY H8   H8   H 0 1 N N N -6.332 0.278  -8.057  -1.565 2.476  1.399  H8   5CY 73 
5CY H9   H9   H 0 1 N N N -5.315 -1.978 -7.416  -1.110 0.082  -0.548 H9   5CY 74 
# 
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 
5CY N1  C10  SING N N 1  
5CY N1  C11  SING N N 2  
5CY N1  C14  SING N N 3  
5CY C1  C2   SING N N 4  
5CY O1  C13  SING N N 5  
5CY C10 C20  SING N N 6  
5CY C10 C9   DOUB N N 7  
5CY C11 C12  SING N N 8  
5CY C12 C13  SING N N 9  
5CY C14 C15  DOUB N N 10 
5CY C14 C19  SING N E 11 
5CY C15 C16  SING N N 12 
5CY C16 C17  DOUB N N 13 
5CY C17 C18  SING N N 14 
5CY C18 C19  DOUB N N 15 
5CY C19 C20  SING N N 16 
5CY O2  C25  SING N N 17 
5CY C2  C3   SING N N 18 
5CY C2  C31  SING N N 19 
5CY C2  C4   SING Y N 20 
5CY N2  C23  SING Y N 21 
5CY N2  C26  SING Y N 22 
5CY N2  C4   DOUB N N 23 
5CY C20 C21  SING Y N 24 
5CY C20 C22  SING N N 25 
5CY C23 C24  SING Y N 26 
5CY C24 C25  SING N N 27 
5CY C26 C27  DOUB Y N 28 
5CY C26 C31  SING N N 29 
5CY C27 C28  SING N N 30 
5CY C28 C29  DOUB N N 31 
5CY C29 C30  SING N N 32 
5CY C30 C31  DOUB N N 33 
5CY C4  C5   SING N N 34 
5CY C5  C6   DOUB N N 35 
5CY C6  C7   SING N N 36 
5CY C7  C8   DOUB N N 37 
5CY C8  C9   SING N N 38 
5CY C1  H1   SING N N 39 
5CY C1  H1A  SING N N 40 
5CY C1  H1B  SING N N 41 
5CY O1  HO1  SING N N 42 
5CY C11 H11  SING N N 43 
5CY C11 H11A SING N N 44 
5CY C12 H12  SING N N 45 
5CY C12 H12A SING N N 46 
5CY C13 H13  SING N N 47 
5CY C13 H13A SING N N 48 
5CY C15 H15  SING N N 49 
5CY C16 H16  SING N N 50 
5CY C17 H17  SING N N 51 
5CY C18 H18  SING N N 52 
5CY O2  HO2  SING N N 53 
5CY C21 H21  SING N N 54 
5CY C21 H21A SING Y N 55 
5CY C21 H21B SING Y N 56 
5CY C22 H22  SING Y N 57 
5CY C22 H22A SING N N 58 
5CY C22 H22B SING Y N 59 
5CY C23 H23  SING N N 60 
5CY C23 H23A SING Y N 61 
5CY C24 H24  SING N N 62 
5CY C24 H24A SING N N 63 
5CY C25 H25  SING N N 64 
5CY C25 H25A SING N N 65 
5CY C27 H27  SING Y N 66 
5CY C28 H28  SING N N 67 
5CY C29 H29  SING N N 68 
5CY C3  H3   SING N N 69 
5CY C3  H3A  SING N E 70 
5CY C3  H3B  SING N N 71 
5CY C30 H30  SING N N 72 
5CY C5  H5   SING N Z 73 
5CY C6  H6   SING N N 74 
5CY C7  H7   SING N N 75 
5CY C8  H8   SING N N 76 
5CY C9  H9   SING N N 77 
# 
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 
5CY SMILES           ACDLabs              10.04 OCCC[N+]=2c1ccccc1C(C=2\C=C\C=C/C=C4/N(c3ccccc3C4(C)C)CCCO)(C)C                                                                                                            
5CY InChI            InChI                1.02b InChI=1/C31H39N2O2/c1-30(2)24-14-8-10-16-26(24)32(20-12-22-34)28(30)18-6-5-7-19-29-31(3,4)25-15-9-11-17-27(25)33(29)21-13-23-35/h5-11,14-19,34-35H,12-13,20-23H2,1-4H3/q+1 
5CY InChIKey         InChI                1.02b VFBDPICHYNKCQJ-UHFFFAOYAT                                                                                                                                                  
5CY SMILES_CANONICAL CACTVS               3.341 CC1(C)C(=C\C=C/C=C/C2=[N+](CCCO)c3ccccc3C2(C)C)/N(CCCO)c4ccccc14                                                                                                           
5CY SMILES           CACTVS               3.341 CC1(C)C(=CC=CC=CC2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14                                                                                                               
5CY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(c2ccccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3CCCO)(C)C)CCCO)C                                                                                                                 
5CY SMILES           "OpenEye OEToolkits" 1.5.0 CC1(c2ccccc2[N+](=C1C=CC=CC=C3C(c4ccccc4N3CCCO)(C)C)CCCO)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 
5CY "SYSTEMATIC NAME" ACDLabs              10.04 1-(3-hydroxypropyl)-2-{(1E,3Z,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-3H-indolium 
5CY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[2-[5-[1-(3-hydroxypropyl)-3,3-dimethyl-indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol                              
# 
