data_0UF
# 
_chem_comp.id                                    0UF 
_chem_comp.name                                  "3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H33 N3 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-06-15 
_chem_comp.pdbx_modified_date                    2013-06-28 
_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                        547.687 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0UF 
_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        4FJR 
_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 
0UF O5  O5  O 0 1 N N N -6.543 31.603 0.272  3.046  3.656  -1.604 O5  LIG 1  
0UF S1  S1  S 0 1 N N N -5.620 31.850 1.467  4.193  3.752  -0.770 S1  LIG 2  
0UF O4  O4  O 0 1 N N N -4.219 31.316 1.158  5.502  3.761  -1.323 O4  LIG 3  
0UF O6  O6  O 0 1 N N N -5.540 33.351 1.755  4.059  5.113  -0.102 O6  LIG 4  
0UF C13 C13 C 0 1 N N N -6.284 31.002 2.946  4.088  2.564  0.597  C13 LIG 5  
0UF C4  C4  C 0 1 N N N -6.509 29.508 2.703  4.211  1.141  0.047  C4  LIG 6  
0UF C1  C1  C 0 1 N N N -5.278 28.794 2.138  4.122  0.140  1.200  C1  LIG 7  
0UF N1  N1  N 0 1 N N N -4.173 28.620 2.881  4.241  -1.222 0.674  N1  LIG 8  
0UF C8  C8  C 0 1 Y N N -3.735 29.385 3.884  5.420  -1.942 0.504  C8  LIG 9  
0UF C17 C17 C 0 1 Y N N -4.374 30.247 4.671  6.754  -1.650 0.749  C17 LIG 10 
0UF C23 C23 C 0 1 Y N N -3.689 31.119 5.509  7.725  -2.592 0.471  C23 LIG 11 
0UF C26 C26 C 0 1 Y N N -2.303 31.041 5.545  7.371  -3.824 -0.050 C26 LIG 12 
0UF C20 C20 C 0 1 Y N N -1.691 30.072 4.761  6.045  -4.123 -0.297 C20 LIG 13 
0UF C14 C14 C 0 1 Y N N -2.409 29.278 3.968  5.062  -3.184 -0.021 C14 LIG 14 
0UF O1  O1  O 0 1 N N N -2.011 28.347 3.060  3.714  -3.196 -0.157 O1  LIG 15 
0UF C9  C9  C 0 1 N N N -3.126 27.973 2.375  3.216  -2.022 0.264  C9  LIG 16 
0UF C18 C18 C 0 1 N N N -3.065 27.686 1.077  1.870  -1.677 0.278  C18 LIG 17 
0UF C24 C24 C 0 1 N N N -3.559 26.310 0.620  0.919  -2.580 -0.166 C24 LIG 18 
0UF C25 C25 C 0 1 N N N -2.770 25.094 1.115  -0.430 -2.234 -0.153 C25 LIG 19 
0UF C19 C19 C 0 1 N N N -2.602 25.017 2.632  -0.819 -0.990 0.302  C19 LIG 20 
0UF C10 C10 C 0 1 N N N -1.378 24.577 3.120  -2.166 -0.600 0.216  C10 LIG 21 
0UF C12 C12 C 0 1 N N N -0.839 23.356 2.737  -3.121 -1.414 -0.453 C12 LIG 22 
0UF O3  O3  O 0 1 N N N -1.194 22.806 1.694  -2.785 -2.467 -0.965 O3  LIG 23 
0UF C11 C11 C 0 1 N N N -1.034 25.068 4.371  -2.613 0.615  0.802  C11 LIG 24 
0UF O2  O2  O 0 1 N N N -1.197 26.258 4.626  -1.832 1.342  1.390  O2  LIG 25 
0UF N2  N2  N 0 1 N N N -0.387 24.288 5.246  -3.914 0.952  0.697  N2  LIG 26 
0UF C2  C2  C 0 1 N N N -0.991 24.225 6.594  -4.388 2.202  1.296  C2  LIG 27 
0UF C5  C5  C 0 1 N N N -2.513 24.325 6.463  -4.273 3.334  0.272  C5  LIG 28 
0UF C15 C15 C 0 1 N N N -3.201 24.041 7.799  -4.767 4.640  0.898  C15 LIG 29 
0UF C21 C21 C 0 1 N N N -2.551 24.849 8.923  -4.652 5.771  -0.125 C21 LIG 30 
0UF C7  C7  C 0 1 N N N 0.205  23.167 4.811  -4.783 0.157  0.049  C7  LIG 31 
0UF S2  S2  S 0 1 N N N 1.396  22.382 5.828  -6.424 0.633  -0.055 S2  LIG 32 
0UF N3  N3  N 0 1 N N N 0.000  22.719 3.564  -4.403 -1.003 -0.512 N3  LIG 33 
0UF C3  C3  C 0 1 N N N 0.953  21.735 3.003  -5.397 -1.831 -1.200 C3  LIG 34 
0UF C6  C6  C 0 1 N N N 2.374  22.302 3.011  -6.021 -2.810 -0.204 C6  LIG 35 
0UF C16 C16 C 0 1 N N N 3.338  21.271 2.422  -7.059 -3.676 -0.922 C16 LIG 36 
0UF C22 C22 C 0 1 N N N 2.938  20.988 0.973  -7.683 -4.655 0.074  C22 LIG 37 
0UF H1  H1  H 0 1 N N N -5.570 31.123 3.774  4.896  2.751  1.304  H1  LIG 38 
0UF H2  H2  H 0 1 N N N -7.244 31.465 3.219  3.129  2.676  1.102  H2  LIG 39 
0UF H3  H3  H 0 1 N N N -7.338 29.391 1.990  3.404  0.954  -0.660 H3  LIG 40 
0UF H4  H4  H 0 1 N N N -6.778 29.035 3.659  5.170  1.029  -0.459 H4  LIG 41 
0UF H5  H5  H 0 1 N N N -5.611 27.790 1.835  4.930  0.327  1.907  H5  LIG 42 
0UF H6  H6  H 0 1 N N N -4.969 29.362 1.248  3.163  0.252  1.706  H6  LIG 43 
0UF H7  H7  H 0 1 N N N -5.454 30.270 4.658  7.032  -0.689 1.155  H7  LIG 44 
0UF H8  H8  H 0 1 N N N -4.220 31.838 6.116  8.764  -2.366 0.661  H8  LIG 45 
0UF H9  H9  H 0 1 N N N -1.721 31.711 6.161  8.135  -4.556 -0.266 H9  LIG 46 
0UF H10 H10 H 0 1 N N N -0.617 29.960 4.795  5.775  -5.086 -0.704 H10 LIG 47 
0UF H11 H11 H 0 1 N N N -2.679 28.402 0.367  1.566  -0.703 0.634  H11 LIG 48 
0UF H13 H13 H 0 1 N N N -4.422 26.202 -0.020 1.223  -3.554 -0.522 H13 LIG 49 
0UF H15 H15 H 0 1 N N N -2.365 24.350 0.445  -1.172 -2.939 -0.499 H15 LIG 50 
0UF H17 H17 H 0 1 N N N -3.405 25.294 3.299  -0.088 -0.317 0.724  H17 LIG 51 
0UF H20 H20 H 0 1 N N N -0.724 23.272 7.074  -5.429 2.089  1.597  H20 LIG 52 
0UF H21 H21 H 0 1 N N N -0.618 25.060 7.205  -3.781 2.440  2.169  H21 LIG 53 
0UF H22 H22 H 0 1 N N N -2.779 25.339 6.130  -3.231 3.447  -0.029 H22 LIG 54 
0UF H23 H23 H 0 1 N N N -2.858 23.593 5.718  -4.880 3.097  -0.601 H23 LIG 55 
0UF H24 H24 H 0 1 N N N -4.263 24.316 7.724  -5.809 4.527  1.199  H24 LIG 56 
0UF H25 H25 H 0 1 N N N -3.115 22.969 8.029  -4.160 4.877  1.772  H25 LIG 57 
0UF H26 H26 H 0 1 N N N -3.060 24.631 9.874  -3.610 5.884  -0.426 H26 LIG 58 
0UF H27 H27 H 0 1 N N N -1.489 24.575 9.004  -5.259 5.534  -0.999 H27 LIG 59 
0UF H28 H28 H 0 1 N N N -2.637 25.923 8.700  -5.004 6.701  0.320  H28 LIG 60 
0UF H29 H29 H 0 1 N N N 0.663  21.499 1.968  -6.175 -1.193 -1.619 H29 LIG 61 
0UF H30 H30 H 0 1 N N N 0.926  20.818 3.610  -4.913 -2.388 -2.002 H30 LIG 62 
0UF H31 H31 H 0 1 N N N 2.671  22.533 4.045  -5.243 -3.448 0.215  H31 LIG 63 
0UF H32 H32 H 0 1 N N N 2.406  23.221 2.407  -6.505 -2.253 0.598  H32 LIG 64 
0UF H33 H33 H 0 1 N N N 3.287  20.341 3.007  -7.837 -3.038 -1.341 H33 LIG 65 
0UF H34 H34 H 0 1 N N N 4.364  21.666 2.451  -6.575 -4.233 -1.724 H34 LIG 66 
0UF H35 H35 H 0 1 N N N 3.626  20.247 0.540  -6.905 -5.293 0.492  H35 LIG 67 
0UF H36 H36 H 0 1 N N N 1.911  20.594 0.946  -8.167 -4.098 0.876  H36 LIG 68 
0UF H37 H37 H 0 1 N N N 2.989  21.920 0.390  -8.422 -5.272 -0.438 H37 LIG 69 
0UF H38 H38 H 0 1 N N N -4.638 33.640 1.682  4.097  5.858  -0.717 H38 LIG 70 
# 
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 
0UF O5  S1  DOUB N N 1  
0UF C24 C18 SING N N 2  
0UF C24 C25 DOUB N Z 3  
0UF C22 C16 SING N N 4  
0UF C18 C9  DOUB N E 5  
0UF C25 C19 SING N N 6  
0UF O4  S1  DOUB N N 7  
0UF S1  O6  SING N N 8  
0UF S1  C13 SING N N 9  
0UF O3  C12 DOUB N N 10 
0UF C1  C4  SING N N 11 
0UF C1  N1  SING N N 12 
0UF C9  N1  SING N N 13 
0UF C9  O1  SING N N 14 
0UF C16 C6  SING N N 15 
0UF C19 C10 DOUB N N 16 
0UF C4  C13 SING N N 17 
0UF C12 C10 SING N N 18 
0UF C12 N3  SING N N 19 
0UF N1  C8  SING N N 20 
0UF C3  C6  SING N N 21 
0UF C3  N3  SING N N 22 
0UF O1  C14 SING N N 23 
0UF C10 C11 SING N N 24 
0UF N3  C7  SING N N 25 
0UF C8  C14 DOUB Y N 26 
0UF C8  C17 SING Y N 27 
0UF C14 C20 SING Y N 28 
0UF C11 O2  DOUB N N 29 
0UF C11 N2  SING N N 30 
0UF C17 C23 DOUB Y N 31 
0UF C20 C26 DOUB Y N 32 
0UF C7  N2  SING N N 33 
0UF C7  S2  DOUB N N 34 
0UF N2  C2  SING N N 35 
0UF C23 C26 SING Y N 36 
0UF C5  C2  SING N N 37 
0UF C5  C15 SING N N 38 
0UF C15 C21 SING N N 39 
0UF C13 H1  SING N N 40 
0UF C13 H2  SING N N 41 
0UF C4  H3  SING N N 42 
0UF C4  H4  SING N N 43 
0UF C1  H5  SING N N 44 
0UF C1  H6  SING N N 45 
0UF C17 H7  SING N N 46 
0UF C23 H8  SING N N 47 
0UF C26 H9  SING N N 48 
0UF C20 H10 SING N N 49 
0UF C18 H11 SING N N 50 
0UF C24 H13 SING N N 51 
0UF C25 H15 SING N N 52 
0UF C19 H17 SING N N 53 
0UF C2  H20 SING N N 54 
0UF C2  H21 SING N N 55 
0UF C5  H22 SING N N 56 
0UF C5  H23 SING N N 57 
0UF C15 H24 SING N N 58 
0UF C15 H25 SING N N 59 
0UF C21 H26 SING N N 60 
0UF C21 H27 SING N N 61 
0UF C21 H28 SING N N 62 
0UF C3  H29 SING N N 63 
0UF C3  H30 SING N N 64 
0UF C6  H31 SING N N 65 
0UF C6  H32 SING N N 66 
0UF C16 H33 SING N N 67 
0UF C16 H34 SING N N 68 
0UF C22 H35 SING N N 69 
0UF C22 H36 SING N N 70 
0UF C22 H37 SING N N 71 
0UF O6  H38 SING N N 72 
# 
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 
0UF SMILES           ACDLabs              12.01 "O=S(=O)(O)CCCN1c3ccccc3O/C1=C\C=C\C=C2\C(=O)N(C(=S)N(C2=O)CCCC)CCCC"                                                                                                                  
0UF InChI            InChI                1.03  "InChI=1S/C26H33N3O6S2/c1-3-5-16-28-24(30)20(25(31)29(26(28)36)17-6-4-2)12-7-10-15-23-27(18-11-19-37(32,33)34)21-13-8-9-14-22(21)35-23/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,32,33,34)" 
0UF InChIKey         InChI                1.03  SKDUSRXOWAXOCO-UHFFFAOYSA-N                                                                                                                                                            
0UF SMILES_CANONICAL CACTVS               3.370 "CCCCN1C(=O)C(=C/C=C\C=C/2Oc3ccccc3N/2CCC[S](O)(=O)=O)C(=O)N(CCCC)C1=S"                                                                                                                
0UF SMILES           CACTVS               3.370 "CCCCN1C(=O)C(=CC=CC=C2Oc3ccccc3N2CCC[S](O)(=O)=O)C(=O)N(CCCC)C1=S"                                                                                                                    
0UF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCN1C(=O)C(=CC=CC=C2N(c3ccccc3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC"                                                                                                                    
0UF SMILES           "OpenEye OEToolkits" 1.7.6 "CCCCN1C(=O)C(=CC=CC=C2N(c3ccccc3O2)CCCS(=O)(=O)O)C(=O)N(C1=S)CCCC"                                                                                                                    
# 
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 
0UF "SYSTEMATIC NAME" ACDLabs              12.01 "3-[(2E)-2-[(2Z)-4-(1,3-dibutyl-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)but-2-en-1-ylidene]-1,3-benzoxazol-3(2H)-yl]propane-1-sulfonic acid" 
0UF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[2-[4-[1,3-dibutyl-4,6-bis(oxidanylidene)-2-sulfanylidene-1,3-diazinan-5-ylidene]but-2-enylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0UF "Create component" 2012-06-15 RCSB 
0UF "Initial release"  2013-07-03 RCSB 
# 
