data_5XY # _chem_comp.id 5XY _chem_comp.name "2-phenyl-~{N}-[5-[[(3~{S})-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 5XY _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 5FI6 _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 5XY C10 C1 C 0 1 N N N 118.656 157.646 42.396 0.025 4.102 -1.564 C10 5XY 1 5XY N12 N1 N 0 1 N N N 119.637 159.447 43.341 1.433 2.777 -0.146 N12 5XY 2 5XY C13 C2 C 0 1 N N N 118.028 159.609 43.382 0.330 1.880 -0.578 C13 5XY 3 5XY C17 C3 C 0 1 Y N N 121.988 162.115 45.071 4.953 1.205 0.235 C17 5XY 4 5XY C20 C4 C 0 1 N N N 124.616 164.476 46.656 8.243 -0.594 0.514 C20 5XY 5 5XY C21 C5 C 0 1 Y N N 124.314 165.951 46.538 8.519 -2.050 0.244 C21 5XY 6 5XY C22 C6 C 0 1 Y N N 123.178 166.488 47.142 8.884 -2.461 -1.024 C22 5XY 7 5XY C24 C7 C 0 1 Y N N 123.787 168.664 46.299 9.026 -4.723 -0.251 C24 5XY 8 5XY C26 C8 C 0 1 Y N N 125.186 166.759 45.815 8.413 -2.975 1.267 C26 5XY 9 5XY C01 C9 C 0 1 N N N 112.371 165.142 39.825 -8.052 -0.941 1.126 C01 5XY 10 5XY C02 C10 C 0 1 N N N 113.118 164.141 40.677 -6.745 -0.416 0.590 C02 5XY 11 5XY N03 N2 N 0 1 N N N 113.723 163.034 40.030 -6.192 0.690 1.126 N03 5XY 12 5XY C04 C11 C 0 1 Y N N 114.463 162.054 40.743 -4.984 1.175 0.630 C04 5XY 13 5XY N05 N3 N 0 1 Y N N 114.644 161.911 42.065 -4.305 0.648 -0.339 N05 5XY 14 5XY N06 N4 N 0 1 Y N N 115.419 160.880 42.451 -3.134 1.295 -0.667 N06 5XY 15 5XY C07 C12 C 0 1 Y N N 115.948 160.117 41.484 -2.860 2.349 0.037 C07 5XY 16 5XY N08 N5 N 0 1 N N N 116.784 158.972 41.563 -1.737 3.152 -0.119 N08 5XY 17 5XY C09 C13 C 0 1 N N S 117.468 158.539 42.785 -0.745 2.832 -1.147 C09 5XY 18 5XY C11 C14 C 0 1 N N N 119.755 158.140 43.406 1.500 3.811 -1.210 C11 5XY 19 5XY C14 C15 C 0 1 Y N N 120.511 160.453 43.824 2.631 2.081 -0.052 C14 5XY 20 5XY N15 N6 N 0 1 Y N N 121.000 161.469 43.104 2.791 0.821 -0.311 N15 5XY 21 5XY N16 N7 N 0 1 Y N N 121.785 162.344 43.756 4.071 0.338 -0.149 N16 5XY 22 5XY N18 N8 N 0 1 N N N 122.755 162.886 45.985 6.303 0.940 0.456 N18 5XY 23 5XY C19 C16 C 0 1 N N N 123.872 163.683 45.615 6.783 -0.307 0.275 C19 5XY 24 5XY C23 C17 C 0 1 Y N N 122.918 167.850 47.018 9.137 -3.797 -1.272 C23 5XY 25 5XY C25 C18 C 0 1 Y N N 124.921 168.119 45.700 8.667 -4.311 1.019 C25 5XY 26 5XY O27 O1 O 0 1 N N N 124.246 163.741 44.466 6.040 -1.197 -0.079 O27 5XY 27 5XY S28 S1 S 0 1 Y N N 121.101 160.677 45.435 4.178 2.774 0.426 S28 5XY 28 5XY S29 S2 S 0 1 Y N N 115.376 160.798 40.017 -4.141 2.605 1.217 S29 5XY 29 5XY O30 O2 O 0 1 N N N 113.201 164.288 41.886 -6.191 -0.989 -0.325 O30 5XY 30 5XY C31 C19 C 0 1 Y N N 110.981 165.437 40.347 -8.449 -2.176 0.360 C31 5XY 31 5XY C32 C20 C 0 1 Y N N 109.973 164.477 40.227 -9.222 -2.063 -0.780 C32 5XY 32 5XY C33 C21 C 0 1 Y N N 108.686 164.740 40.689 -9.587 -3.196 -1.483 C33 5XY 33 5XY C34 C22 C 0 1 Y N N 108.414 165.967 41.277 -9.179 -4.442 -1.045 C34 5XY 34 5XY C35 C23 C 0 1 Y N N 109.421 166.926 41.398 -8.405 -4.555 0.095 C35 5XY 35 5XY C36 C24 C 0 1 Y N N 110.710 166.668 40.935 -8.036 -3.421 0.795 C36 5XY 36 5XY H1 H1 H 0 1 N N N 118.424 156.581 42.542 -0.080 4.275 -2.635 H1 5XY 37 5XY H2 H2 H 0 1 N N N 118.962 157.815 41.353 -0.336 4.964 -1.003 H2 5XY 38 5XY H3 H3 H 0 1 N N N 117.735 160.525 42.849 0.677 1.194 -1.349 H3 5XY 39 5XY H4 H4 H 0 1 N N N 117.689 159.669 44.427 -0.064 1.325 0.274 H4 5XY 40 5XY H5 H5 H 0 1 N N N 124.316 164.127 47.655 8.494 -0.362 1.549 H5 5XY 41 5XY H6 H6 H 0 1 N N N 125.696 164.319 46.522 8.848 0.021 -0.153 H6 5XY 42 5XY H7 H7 H 0 1 N N N 122.506 165.853 47.701 8.971 -1.738 -1.822 H7 5XY 43 5XY H8 H8 H 0 1 N N N 123.582 169.720 46.205 9.223 -5.767 -0.444 H8 5XY 44 5XY H9 H9 H 0 1 N N N 126.061 166.333 45.347 8.133 -2.653 2.259 H9 5XY 45 5XY H10 H10 H 0 1 N N N 112.285 164.740 38.805 -7.938 -1.188 2.181 H10 5XY 46 5XY H11 H11 H 0 1 N N N 112.944 166.081 39.802 -8.823 -0.179 1.013 H11 5XY 47 5XY H12 H12 H 0 1 N N N 113.625 162.940 39.039 -6.635 1.148 1.857 H12 5XY 48 5XY H13 H13 H 0 1 N N N 116.213 158.200 41.284 -1.611 3.925 0.453 H13 5XY 49 5XY H14 H14 H 0 1 N N N 116.783 157.988 43.446 -1.230 2.382 -2.014 H14 5XY 50 5XY H15 H15 H 0 1 N N N 119.553 157.773 44.423 2.031 3.427 -2.081 H15 5XY 51 5XY H16 H16 H 0 1 N N N 120.758 157.816 43.091 1.985 4.712 -0.835 H16 5XY 52 5XY H17 H17 H 0 1 N N N 122.492 162.867 46.950 6.897 1.652 0.739 H17 5XY 53 5XY H18 H18 H 0 1 N N N 122.040 168.275 47.481 9.417 -4.119 -2.264 H18 5XY 54 5XY H19 H19 H 0 1 N N N 125.595 168.754 45.145 8.585 -5.033 1.818 H19 5XY 55 5XY H20 H20 H 0 1 N N N 110.194 163.523 39.772 -9.541 -1.090 -1.122 H20 5XY 56 5XY H21 H21 H 0 1 N N N 107.908 163.997 40.591 -10.191 -3.108 -2.374 H21 5XY 57 5XY H22 H22 H 0 1 N N N 107.420 166.181 41.642 -9.464 -5.328 -1.594 H22 5XY 58 5XY H23 H23 H 0 1 N N N 109.199 167.879 41.856 -8.086 -5.529 0.437 H23 5XY 59 5XY H24 H24 H 0 1 N N N 111.486 167.412 41.031 -7.429 -3.509 1.683 H24 5XY 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 5XY C01 C31 SING N N 1 5XY C01 C02 SING N N 2 5XY S29 C04 SING Y N 3 5XY S29 C07 SING Y N 4 5XY N03 C02 SING N N 5 5XY N03 C04 SING N N 6 5XY C32 C31 DOUB Y N 7 5XY C32 C33 SING Y N 8 5XY C31 C36 SING Y N 9 5XY C02 O30 DOUB N N 10 5XY C33 C34 DOUB Y N 11 5XY C04 N05 DOUB Y N 12 5XY C36 C35 DOUB Y N 13 5XY C34 C35 SING Y N 14 5XY C07 N08 SING N N 15 5XY C07 N06 DOUB Y N 16 5XY N08 C09 SING N N 17 5XY N05 N06 SING Y N 18 5XY C10 C09 SING N N 19 5XY C10 C11 SING N N 20 5XY C09 C13 SING N N 21 5XY N15 N16 SING Y N 22 5XY N15 C14 DOUB Y N 23 5XY N12 C13 SING N N 24 5XY N12 C11 SING N N 25 5XY N12 C14 SING N N 26 5XY N16 C17 DOUB Y N 27 5XY C14 S28 SING Y N 28 5XY O27 C19 DOUB N N 29 5XY C17 S28 SING Y N 30 5XY C17 N18 SING N N 31 5XY C19 N18 SING N N 32 5XY C19 C20 SING N N 33 5XY C25 C26 DOUB Y N 34 5XY C25 C24 SING Y N 35 5XY C26 C21 SING Y N 36 5XY C24 C23 DOUB Y N 37 5XY C21 C20 SING N N 38 5XY C21 C22 DOUB Y N 39 5XY C23 C22 SING Y N 40 5XY C10 H1 SING N N 41 5XY C10 H2 SING N N 42 5XY C13 H3 SING N N 43 5XY C13 H4 SING N N 44 5XY C20 H5 SING N N 45 5XY C20 H6 SING N N 46 5XY C22 H7 SING N N 47 5XY C24 H8 SING N N 48 5XY C26 H9 SING N N 49 5XY C01 H10 SING N N 50 5XY C01 H11 SING N N 51 5XY N03 H12 SING N N 52 5XY N08 H13 SING N N 53 5XY C09 H14 SING N N 54 5XY C11 H15 SING N N 55 5XY C11 H16 SING N N 56 5XY N18 H17 SING N N 57 5XY C23 H18 SING N N 58 5XY C25 H19 SING N N 59 5XY C32 H20 SING N N 60 5XY C33 H21 SING N N 61 5XY C34 H22 SING N N 62 5XY C35 H23 SING N N 63 5XY C36 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 5XY 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-/m0/s1" 5XY InChIKey InChI 1.03 XKAUHJUBYCZSGD-SFHVURJKSA-N 5XY SMILES_CANONICAL CACTVS 3.385 "O=C(Cc1ccccc1)Nc2sc(N[C@H]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2" 5XY SMILES CACTVS 3.385 "O=C(Cc1ccccc1)Nc2sc(N[CH]3CCN(C3)c4sc(NC(=O)Cc5ccccc5)nn4)nn2" 5XY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@H]3CCN(C3)c4nnc(s4)NC(=O)Cc5ccccc5" 5XY 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 5XY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-phenyl-~{N}-[5-[[(3~{S})-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 5XY "Create component" 2015-12-30 RCSB 5XY "Initial release" 2016-05-11 RCSB #