data_5XX
# 
_chem_comp.id                                    5XX 
_chem_comp.name                                  "2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H24 N8 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-30 
_chem_comp.pdbx_modified_date                    2016-05-06 
_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                        520.630 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5XX 
_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        5FI2 
_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 
5XX C10 C1  C 0 1 Y N N 122.641 302.539 173.443 -4.810 -1.396 0.258  C10 5XX 1  
5XX C13 C2  C 0 1 N N N 119.741 305.118 172.689 -7.440 1.279  0.497  C13 5XX 2  
5XX C15 C3  C 0 1 Y N N 117.813 306.372 173.713 -7.589 3.162  -1.145 C15 5XX 3  
5XX C17 C4  C 0 1 Y N N 115.950 305.249 174.747 -7.058 5.411  -0.518 C17 5XX 4  
5XX C22 C5  C 0 1 Y N N 129.562 302.013 176.841 2.665  -2.768 0.264  C22 5XX 5  
5XX C28 C6  C 0 1 N N N 131.241 306.162 177.448 7.425  1.249  -0.147 C28 5XX 6  
5XX C01 C7  C 0 1 N N N 126.879 299.389 176.135 0.154  -4.931 -1.076 C01 5XX 7  
5XX C02 C8  C 0 1 N N N 127.691 300.186 177.195 1.646  -4.561 -0.891 C02 5XX 8  
5XX N03 N1  N 0 1 N N N 128.414 301.286 176.402 1.683  -3.747 0.343  N03 5XX 9  
5XX C04 C9  C 0 1 N N N 128.042 301.116 175.160 0.353  -3.146 0.549  C04 5XX 10 
5XX C05 C10 C 0 1 N N R 126.659 300.263 175.239 -0.553 -3.634 -0.602 C05 5XX 11 
5XX N06 N2  N 0 1 N N N 125.591 301.075 175.724 -1.901 -3.928 -0.111 N06 5XX 12 
5XX C07 C11 C 0 1 Y N N 124.592 301.511 174.773 -2.848 -2.915 -0.032 C07 5XX 13 
5XX N08 N3  N 0 1 Y N N 124.507 301.191 173.473 -2.652 -1.676 -0.364 N08 5XX 14 
5XX N09 N4  N 0 1 Y N N 123.485 301.729 172.770 -3.735 -0.840 -0.203 N09 5XX 15 
5XX N11 N5  N 0 1 N N N 121.496 303.230 172.877 -6.018 -0.745 0.493  N11 5XX 16 
5XX C12 C12 C 0 1 N N N 120.926 304.452 173.391 -6.133 0.575  0.243  C12 5XX 17 
5XX C14 C13 C 0 1 Y N N 118.405 305.148 173.426 -7.303 2.737  0.139  C14 5XX 18 
5XX C16 C14 C 0 1 Y N N 116.591 306.420 174.374 -7.464 4.499  -1.474 C16 5XX 19 
5XX C18 C15 C 0 1 Y N N 116.529 304.022 174.459 -6.767 4.984  0.765  C18 5XX 20 
5XX C19 C16 C 0 1 Y N N 117.748 303.976 173.789 -6.893 3.648  1.094  C19 5XX 21 
5XX O20 O1  O 0 1 N N N 121.383 304.960 174.382 -5.183 1.195  -0.187 O20 5XX 22 
5XX S21 S1  S 0 1 Y N N 123.257 302.572 175.055 -4.503 -3.108 0.534  S21 5XX 23 
5XX N23 N6  N 0 1 Y N N 130.067 302.094 178.087 2.459  -1.490 0.344  N23 5XX 24 
5XX N24 N7  N 0 1 Y N N 131.184 302.850 178.224 3.583  -0.699 0.240  N24 5XX 25 
5XX C25 C17 C 0 1 Y N N 131.659 303.421 177.108 4.701  -1.332 0.076  C25 5XX 26 
5XX N26 N8  N 0 1 N N N 132.820 304.255 177.014 5.954  -0.737 -0.052 N26 5XX 27 
5XX C27 C18 C 0 1 N N N 132.659 305.662 177.173 6.070  0.605  -0.009 C27 5XX 28 
5XX C29 C19 C 0 1 Y N N 130.488 307.024 176.422 7.281  2.747  -0.066 C29 5XX 29 
5XX C30 C20 C 0 1 Y N N 130.573 308.410 176.451 7.360  3.383  1.159  C30 5XX 30 
5XX C31 C21 C 0 1 Y N N 129.857 309.167 175.525 7.227  4.757  1.233  C31 5XX 31 
5XX C32 C22 C 0 1 Y N N 129.048 308.533 174.588 7.015  5.495  0.083  C32 5XX 32 
5XX C33 C23 C 0 1 Y N N 128.953 307.151 174.569 6.936  4.858  -1.141 C33 5XX 33 
5XX C34 C24 C 0 1 Y N N 129.668 306.393 175.490 7.075  3.485  -1.217 C34 5XX 34 
5XX O35 O2  O 0 1 N N N 133.620 306.400 177.127 5.083  1.295  0.141  O35 5XX 35 
5XX S36 S2  S 0 1 Y N N 130.586 302.949 175.835 4.386  -3.064 0.047  S36 5XX 36 
5XX H1  H1  H 0 1 N N N 120.025 306.160 172.482 -8.222 0.827  -0.113 H1  5XX 37 
5XX H2  H2  H 0 1 N N N 119.580 304.586 171.740 -7.703 1.188  1.551  H2  5XX 38 
5XX H3  H3  H 0 1 N N N 118.304 307.289 173.422 -7.906 2.450  -1.892 H3  5XX 39 
5XX H4  H4  H 0 1 N N N 115.001 305.292 175.261 -6.960 6.455  -0.775 H4  5XX 40 
5XX H5  H5  H 0 1 N N N 131.293 306.753 178.374 8.076  0.902  0.656  H5  5XX 41 
5XX H6  H6  H 0 1 N N N 130.623 305.268 177.618 7.860  0.977  -1.109 H6  5XX 42 
5XX H7  H7  H 0 1 N N N 125.938 299.010 176.559 -0.071 -5.138 -2.123 H7  5XX 43 
5XX H8  H8  H 0 1 N N N 127.466 298.549 175.735 -0.119 -5.778 -0.446 H8  5XX 44 
5XX H9  H9  H 0 1 N N N 127.018 300.629 177.944 2.249  -5.461 -0.770 H9  5XX 45 
5XX H10 H10 H 0 1 N N N 128.418 299.531 177.697 2.001  -3.979 -1.742 H10 5XX 46 
5XX H11 H11 H 0 1 N N N 128.808 300.558 174.601 -0.057 -3.471 1.505  H11 5XX 47 
5XX H12 H12 H 0 1 N N N 127.868 302.087 174.673 0.429  -2.059 0.525  H12 5XX 48 
5XX H13 H13 H 0 1 N N N 126.437 299.851 174.244 -0.588 -2.897 -1.404 H13 5XX 49 
5XX H14 H14 H 0 1 N N N 125.998 301.895 176.126 -2.133 -4.831 0.159  H14 5XX 50 
5XX H15 H15 H 0 1 N N N 121.069 302.827 172.067 -6.778 -1.241 0.837  H15 5XX 51 
5XX H16 H16 H 0 1 N N N 116.139 307.375 174.598 -7.682 4.831  -2.478 H16 5XX 52 
5XX H17 H17 H 0 1 N N N 116.036 303.107 174.753 -6.442 5.696  1.510  H17 5XX 53 
5XX H18 H18 H 0 1 N N N 118.189 303.020 173.548 -6.670 3.315  2.097  H18 5XX 54 
5XX H19 H19 H 0 1 N N N 133.722 303.859 176.841 6.742  -1.288 -0.171 H19 5XX 55 
5XX H20 H20 H 0 1 N N N 131.192 308.900 177.188 7.525  2.807  2.057  H20 5XX 56 
5XX H21 H21 H 0 1 N N N 129.930 310.244 175.535 7.288  5.254  2.190  H21 5XX 57 
5XX H22 H22 H 0 1 N N N 128.492 309.120 173.872 6.910  6.568  0.142  H22 5XX 58 
5XX H23 H23 H 0 1 N N N 128.324 306.663 173.839 6.770  5.434  -2.040 H23 5XX 59 
5XX H24 H24 H 0 1 N N N 129.587 305.316 175.482 7.014  2.987  -2.173 H24 5XX 60 
# 
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 
5XX C13 C12 SING N N 1  
5XX C13 C14 SING N N 2  
5XX N09 C10 DOUB Y N 3  
5XX N09 N08 SING Y N 4  
5XX N11 C12 SING N N 5  
5XX N11 C10 SING N N 6  
5XX C12 O20 DOUB N N 7  
5XX C14 C15 DOUB Y N 8  
5XX C14 C19 SING Y N 9  
5XX C10 S21 SING Y N 10 
5XX N08 C07 DOUB Y N 11 
5XX C15 C16 SING Y N 12 
5XX C19 C18 DOUB Y N 13 
5XX C16 C17 DOUB Y N 14 
5XX C18 C17 SING Y N 15 
5XX C33 C32 DOUB Y N 16 
5XX C33 C34 SING Y N 17 
5XX C32 C31 SING Y N 18 
5XX C07 S21 SING Y N 19 
5XX C07 N06 SING N N 20 
5XX C04 C05 SING N N 21 
5XX C04 N03 SING N N 22 
5XX C05 N06 SING N N 23 
5XX C05 C01 SING N N 24 
5XX C34 C29 DOUB Y N 25 
5XX C31 C30 DOUB Y N 26 
5XX S36 C22 SING Y N 27 
5XX S36 C25 SING Y N 28 
5XX C01 C02 SING N N 29 
5XX N03 C22 SING N N 30 
5XX N03 C02 SING N N 31 
5XX C29 C30 SING Y N 32 
5XX C29 C28 SING N N 33 
5XX C22 N23 DOUB Y N 34 
5XX N26 C25 SING N N 35 
5XX N26 C27 SING N N 36 
5XX C25 N24 DOUB Y N 37 
5XX O35 C27 DOUB N N 38 
5XX C27 C28 SING N N 39 
5XX N23 N24 SING Y N 40 
5XX C13 H1  SING N N 41 
5XX C13 H2  SING N N 42 
5XX C15 H3  SING N N 43 
5XX C17 H4  SING N N 44 
5XX C28 H5  SING N N 45 
5XX C28 H6  SING N N 46 
5XX C01 H7  SING N N 47 
5XX C01 H8  SING N N 48 
5XX C02 H9  SING N N 49 
5XX C02 H10 SING N N 50 
5XX C04 H11 SING N N 51 
5XX C04 H12 SING N N 52 
5XX C05 H13 SING N N 53 
5XX N06 H14 SING N N 54 
5XX N11 H15 SING N N 55 
5XX C16 H16 SING N N 56 
5XX C18 H17 SING N N 57 
5XX C19 H18 SING N N 58 
5XX N26 H19 SING N N 59 
5XX C30 H20 SING N N 60 
5XX C31 H21 SING N N 61 
5XX C32 H22 SING N N 62 
5XX C33 H23 SING N N 63 
5XX C34 H24 SING N N 64 
# 
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 
5XX InChI            InChI                1.03  "InChI=1S/C24H24N8O2S2/c33-19(13-16-7-3-1-4-8-16)26-22-29-28-21(35-22)25-18-11-12-32(15-18)24-31-30-23(36-24)27-20(34)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,28)(H,26,29,33)(H,27,30,34)/t18-/m1/s1" 
5XX InChIKey         InChI                1.03  XKAUHJUBYCZSGD-GOSISDBHSA-N                                                                                                                                                                               
5XX SMILES_CANONICAL CACTVS               3.385 "O=C(Cc1ccccc1)Nc2sc(N[C@@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2"                                                                                                                                         
5XX SMILES           CACTVS               3.385 "O=C(Cc1ccccc1)Nc2sc(N[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2"                                                                                                                                           
5XX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@@H]3CCN(C3)c4nnc(s4)NC(=O)Cc5ccccc5"                                                                                                                                       
5XX SMILES           "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)CC(=O)Nc2nnc(s2)NC3CCN(C3)c4nnc(s4)NC(=O)Cc5ccccc5"                                                                                                                                            
# 
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 
5XX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5XX "Create component" 2015-12-30 RCSB 
5XX "Initial release"  2016-05-11 RCSB 
# 
