data_LH4 # _chem_comp.id LH4 _chem_comp.name ;5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4- d]imidazolidin-4-yl]-N'-{2,6-bis[4-(morpholine-4- sulfonyl)phenyl]phenyl}pentanehydrazide ; _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H44 N6 O8 S3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-02-06 _chem_comp.pdbx_modified_date 2014-08-01 _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 784.965 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LH4 _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 4CPH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 LH4 O7 O7 O 0 1 N N N 102.909 -7.215 119.170 2.829 8.461 -1.134 O7 LH4 1 LH4 C35 C35 C 0 1 N N N 101.926 -7.723 119.704 3.745 7.728 -0.812 C35 LH4 2 LH4 N5 N5 N 0 1 N N N 101.142 -7.135 120.633 4.713 8.098 0.036 N5 LH4 3 LH4 C C C 0 1 N N R 99.982 -7.937 120.980 5.655 6.981 0.206 C LH4 4 LH4 N4 N4 N 0 1 N N N 101.417 -8.935 119.410 3.873 6.476 -1.270 N4 LH4 5 LH4 C34 C34 C 0 1 N N S 100.196 -9.234 120.135 5.084 5.874 -0.689 C34 LH4 6 LH4 C2 C2 C 0 1 N N S 98.976 -9.455 119.226 4.687 4.619 0.112 C2 LH4 7 LH4 S S S 0 1 N N N 98.394 -7.784 118.824 4.379 5.292 1.795 S LH4 8 LH4 C1 C1 C 0 1 N N N 98.706 -7.245 120.523 5.696 6.572 1.692 C1 LH4 9 LH4 C3 C3 C 0 1 N N N 99.194 -10.260 117.945 3.415 3.990 -0.461 C3 LH4 10 LH4 C4 C4 C 0 1 N N N 97.871 -10.700 117.316 3.117 2.681 0.273 C4 LH4 11 LH4 C5 C5 C 0 1 N N N 98.010 -11.627 116.100 1.845 2.053 -0.300 C5 LH4 12 LH4 C6 C6 C 0 1 N N N 98.048 -13.110 116.447 1.548 0.744 0.435 C6 LH4 13 LH4 C7 C7 C 0 1 N N N 96.735 -13.814 116.192 0.295 0.124 -0.129 C7 LH4 14 LH4 O O O 0 1 N N N 95.667 -13.203 116.155 -0.301 0.676 -1.030 O LH4 15 LH4 N N N 0 1 N N N 96.798 -15.144 116.036 -0.163 -1.042 0.367 N LH4 16 LH4 N1 N1 N 0 1 N N N 97.653 -15.885 115.217 -1.327 -1.617 -0.158 N1 LH4 17 LH4 C8 C8 C 0 1 Y N N 97.345 -16.124 113.830 -1.739 -2.875 0.276 C8 LH4 18 LH4 C13 C13 C 0 1 Y N N 96.340 -17.074 113.562 -3.101 -3.173 0.377 C13 LH4 19 LH4 C14 C14 C 0 1 Y N N 95.805 -17.992 114.604 -4.115 -2.151 0.023 C14 LH4 20 LH4 C19 C19 C 0 1 Y N N 95.044 -17.512 115.665 -5.157 -2.471 -0.846 C19 LH4 21 LH4 C18 C18 C 0 1 Y N N 94.620 -18.348 116.681 -6.098 -1.515 -1.172 C18 LH4 22 LH4 C17 C17 C 0 1 Y N N 94.955 -19.690 116.638 -6.007 -0.241 -0.640 C17 LH4 23 LH4 S1 S1 S 0 1 N N N 94.511 -20.741 117.977 -7.212 0.974 -1.062 S1 LH4 24 LH4 O2 O2 O 0 1 N N N 93.348 -20.193 118.600 -7.766 0.574 -2.308 O2 LH4 25 LH4 N2 N2 N 0 1 N N N 94.071 -22.179 117.343 -8.432 0.861 0.051 N2 LH4 26 LH4 C23 C23 C 0 1 N N N 92.840 -22.235 116.532 -8.401 1.649 1.293 C23 LH4 27 LH4 C22 C22 C 0 1 N N N 91.675 -22.510 117.454 -9.744 2.372 1.442 C22 LH4 28 LH4 O3 O3 O 0 1 N N N 91.865 -23.702 118.209 -10.806 1.422 1.320 O3 LH4 29 LH4 C21 C21 C 0 1 N N N 93.031 -23.585 119.009 -10.868 0.774 0.047 C21 LH4 30 LH4 C20 C20 C 0 1 N N N 94.261 -23.389 118.164 -9.585 -0.026 -0.176 C20 LH4 31 LH4 O1 O1 O 0 1 N N N 95.687 -20.979 118.755 -6.596 2.238 -0.855 O1 LH4 32 LH4 C16 C16 C 0 1 Y N N 95.684 -20.201 115.580 -4.975 0.082 0.222 C16 LH4 33 LH4 C15 C15 C 0 1 Y N N 96.104 -19.350 114.576 -4.032 -0.867 0.560 C15 LH4 34 LH4 C12 C12 C 0 1 Y N N 95.917 -17.238 112.244 -3.503 -4.434 0.812 C12 LH4 35 LH4 C11 C11 C 0 1 Y N N 96.491 -16.501 111.223 -2.561 -5.388 1.143 C11 LH4 36 LH4 C10 C10 C 0 1 Y N N 97.508 -15.602 111.487 -1.213 -5.103 1.046 C10 LH4 37 LH4 C9 C9 C 0 1 Y N N 97.965 -15.409 112.788 -0.792 -3.849 0.608 C9 LH4 38 LH4 C24 C24 C 0 1 Y N N 99.180 -14.576 113.005 0.656 -3.547 0.500 C24 LH4 39 LH4 C29 C29 C 0 1 Y N N 99.166 -13.203 112.789 1.497 -3.749 1.593 C29 LH4 40 LH4 C28 C28 C 0 1 Y N N 100.318 -12.448 112.904 2.843 -3.466 1.487 C28 LH4 41 LH4 C27 C27 C 0 1 Y N N 101.508 -13.073 113.236 3.359 -2.983 0.298 C27 LH4 42 LH4 C26 C26 C 0 1 Y N N 101.542 -14.431 113.487 2.529 -2.780 -0.790 C26 LH4 43 LH4 C25 C25 C 0 1 Y N N 100.382 -15.170 113.372 1.182 -3.065 -0.697 C25 LH4 44 LH4 S2 S2 S 0 1 N N N 103.001 -12.149 113.290 5.079 -2.623 0.169 S2 LH4 45 LH4 O4 O4 O 0 1 N N N 104.086 -13.075 113.216 5.214 -1.674 -0.880 O4 LH4 46 LH4 O5 O5 O 0 1 N N N 102.906 -11.086 112.339 5.540 -2.389 1.492 O5 LH4 47 LH4 N3 N3 N 0 1 N N N 103.075 -11.455 114.764 5.831 -4.004 -0.351 N3 LH4 48 LH4 C33 C33 C 0 1 N N N 102.155 -10.331 115.016 6.010 -4.275 -1.786 C33 LH4 49 LH4 C32 C32 C 0 1 N N N 102.602 -9.628 116.270 7.481 -4.631 -2.031 C32 LH4 50 LH4 O6 O6 O 0 1 N N N 102.651 -10.515 117.384 7.868 -5.675 -1.135 O6 LH4 51 LH4 C31 C31 C 0 1 N N N 103.561 -11.577 117.123 7.795 -5.317 0.247 C31 LH4 52 LH4 C30 C30 C 0 1 N N N 103.150 -12.373 115.915 6.345 -4.994 0.609 C30 LH4 53 LH4 H5 H5 H 0 1 N N N 101.339 -6.243 121.039 4.783 8.964 0.469 H5 LH4 54 LH4 H4 H4 H 0 1 N N N 101.838 -9.565 118.758 3.267 6.036 -1.887 H4 LH4 55 LH4 H H H 0 1 N N N 99.944 -8.175 122.053 6.649 7.269 -0.138 H LH4 56 LH4 H34 H34 H 0 1 N N N 100.329 -10.096 120.805 5.796 5.617 -1.473 H34 LH4 57 LH4 H11C H11C H 0 0 N N N 97.866 -7.534 121.172 6.667 6.150 1.950 H11C LH4 58 LH4 H12C H12C H 0 0 N N N 98.836 -6.153 120.556 5.460 7.422 2.332 H12C LH4 59 LH4 H2 H2 H 0 1 N N N 98.172 -9.923 119.813 5.503 3.896 0.128 H2 LH4 60 LH4 H31C H31C H 0 0 N N N 99.742 -9.637 117.222 2.579 4.678 -0.331 H31C LH4 61 LH4 H32C H32C H 0 0 N N N 99.789 -11.154 118.184 3.556 3.787 -1.523 H32C LH4 62 LH4 H41C H41C H 0 0 N N N 97.287 -11.229 118.084 3.953 1.993 0.143 H41C LH4 63 LH4 H42C H42C H 0 0 N N N 97.327 -9.798 116.998 2.976 2.884 1.335 H42C LH4 64 LH4 H51C H51C H 0 0 N N N 97.154 -11.451 115.432 1.010 2.740 -0.170 H51C LH4 65 LH4 H52C H52C H 0 0 N N N 98.943 -11.371 115.576 1.987 1.849 -1.361 H52C LH4 66 LH4 H61C H61C H 0 0 N N N 98.827 -13.592 115.838 2.384 0.056 0.305 H61C LH4 67 LH4 H62C H62C H 0 0 N N N 98.299 -13.214 117.513 1.406 0.947 1.496 H62C LH4 68 LH4 HA HA H 0 1 N N N 96.147 -15.676 116.578 0.314 -1.483 1.088 HA LH4 69 LH4 H1 H1 H 0 1 N N N 98.536 -15.416 115.233 -1.847 -1.140 -0.823 H1 LH4 70 LH4 H12 H12 H 0 1 N N N 95.134 -17.947 112.018 -4.555 -4.666 0.891 H12 LH4 71 LH4 H19 H19 H 0 1 N N N 94.779 -16.465 115.696 -5.229 -3.465 -1.262 H19 LH4 72 LH4 H15 H15 H 0 1 N N N 96.677 -19.748 113.751 -3.229 -0.615 1.237 H15 LH4 73 LH4 H18 H18 H 0 1 N N N 94.033 -17.958 117.500 -6.906 -1.762 -1.845 H18 LH4 74 LH4 H16 H16 H 0 1 N N N 95.922 -21.254 115.539 -4.909 1.078 0.635 H16 LH4 75 LH4 H231 H231 H 0 0 N N N 92.689 -21.274 116.019 -8.244 0.986 2.145 H231 LH4 76 LH4 H232 H232 H 0 0 N N N 92.922 -23.040 115.787 -7.594 2.380 1.244 H232 LH4 77 LH4 H201 H201 H 0 0 N N N 94.407 -24.262 117.511 -9.562 -0.404 -1.198 H201 LH4 78 LH4 H202 H202 H 0 0 N N N 95.141 -23.264 118.812 -9.549 -0.860 0.525 H202 LH4 79 LH4 H221 H221 H 0 0 N N N 91.563 -21.664 118.148 -9.794 2.850 2.421 H221 LH4 80 LH4 H222 H222 H 0 0 N N N 90.761 -22.613 116.851 -9.839 3.127 0.662 H222 LH4 81 LH4 H211 H211 H 0 0 N N N 92.918 -22.722 119.682 -11.726 0.103 0.022 H211 LH4 82 LH4 H212 H212 H 0 0 N N N 93.149 -24.502 119.605 -10.967 1.524 -0.738 H212 LH4 83 LH4 H11 H11 H 0 1 N N N 96.141 -16.629 110.209 -2.880 -6.364 1.479 H11 LH4 84 LH4 H10 H10 H 0 1 N N N 97.952 -15.044 110.676 -0.483 -5.855 1.307 H10 LH4 85 LH4 H29 H29 H 0 1 N N N 98.238 -12.717 112.526 1.095 -4.126 2.522 H29 LH4 86 LH4 H25 H25 H 0 1 N N N 100.409 -16.231 113.571 0.536 -2.911 -1.549 H25 LH4 87 LH4 H28 H28 H 0 1 N N N 100.290 -11.381 112.737 3.495 -3.622 2.333 H28 LH4 88 LH4 H26 H26 H 0 1 N N N 102.468 -14.910 113.771 2.937 -2.401 -1.716 H26 LH4 89 LH4 H331 H331 H 0 0 N N N 102.181 -9.631 114.168 5.376 -5.110 -2.084 H331 LH4 90 LH4 H332 H332 H 0 0 N N N 101.131 -10.710 115.147 5.745 -3.389 -2.363 H332 LH4 91 LH4 H301 H301 H 0 0 N N N 102.166 -12.833 116.089 6.303 -4.583 1.618 H301 LH4 92 LH4 H302 H302 H 0 0 N N N 103.893 -13.160 115.717 5.745 -5.903 0.557 H302 LH4 93 LH4 H321 H321 H 0 0 N N N 103.605 -9.208 116.105 7.607 -4.969 -3.060 H321 LH4 94 LH4 H322 H322 H 0 0 N N N 101.896 -8.814 116.493 8.101 -3.752 -1.857 H322 LH4 95 LH4 H311 H311 H 0 0 N N N 104.562 -11.155 116.949 8.147 -6.148 0.858 H311 LH4 96 LH4 H312 H312 H 0 0 N N N 103.591 -12.244 117.997 8.417 -4.441 0.430 H312 LH4 97 # 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 LH4 O7 C35 DOUB N N 1 LH4 C35 N5 SING N N 2 LH4 C35 N4 SING N N 3 LH4 N5 C SING N N 4 LH4 C C34 SING N N 5 LH4 C C1 SING N N 6 LH4 N4 C34 SING N N 7 LH4 C34 C2 SING N N 8 LH4 C2 S SING N N 9 LH4 C2 C3 SING N N 10 LH4 S C1 SING N N 11 LH4 C3 C4 SING N N 12 LH4 C4 C5 SING N N 13 LH4 C5 C6 SING N N 14 LH4 C6 C7 SING N N 15 LH4 C7 O DOUB N N 16 LH4 C7 N SING N N 17 LH4 N N1 SING N N 18 LH4 N1 C8 SING N N 19 LH4 C8 C13 SING Y N 20 LH4 C8 C9 DOUB Y N 21 LH4 C13 C14 SING N N 22 LH4 C13 C12 DOUB Y N 23 LH4 C14 C19 SING Y N 24 LH4 C14 C15 DOUB Y N 25 LH4 C19 C18 DOUB Y N 26 LH4 C18 C17 SING Y N 27 LH4 C17 S1 SING N N 28 LH4 C17 C16 DOUB Y N 29 LH4 S1 O2 DOUB N N 30 LH4 S1 N2 SING N N 31 LH4 S1 O1 DOUB N N 32 LH4 N2 C23 SING N N 33 LH4 N2 C20 SING N N 34 LH4 C23 C22 SING N N 35 LH4 C22 O3 SING N N 36 LH4 O3 C21 SING N N 37 LH4 C21 C20 SING N N 38 LH4 C16 C15 SING Y N 39 LH4 C12 C11 SING Y N 40 LH4 C11 C10 DOUB Y N 41 LH4 C10 C9 SING Y N 42 LH4 C9 C24 SING N N 43 LH4 C24 C29 SING Y N 44 LH4 C24 C25 DOUB Y N 45 LH4 C29 C28 DOUB Y N 46 LH4 C28 C27 SING Y N 47 LH4 C27 C26 DOUB Y N 48 LH4 C27 S2 SING N N 49 LH4 C26 C25 SING Y N 50 LH4 S2 O4 DOUB N N 51 LH4 S2 O5 DOUB N N 52 LH4 S2 N3 SING N N 53 LH4 N3 C33 SING N N 54 LH4 N3 C30 SING N N 55 LH4 C33 C32 SING N N 56 LH4 C32 O6 SING N N 57 LH4 O6 C31 SING N N 58 LH4 C31 C30 SING N N 59 LH4 N5 H5 SING N N 60 LH4 N4 H4 SING N N 61 LH4 C H SING N N 62 LH4 C34 H34 SING N N 63 LH4 C1 H11C SING N N 64 LH4 C1 H12C SING N N 65 LH4 C2 H2 SING N N 66 LH4 C3 H31C SING N N 67 LH4 C3 H32C SING N N 68 LH4 C4 H41C SING N N 69 LH4 C4 H42C SING N N 70 LH4 C5 H51C SING N N 71 LH4 C5 H52C SING N N 72 LH4 C6 H61C SING N N 73 LH4 C6 H62C SING N N 74 LH4 N HA SING N N 75 LH4 N1 H1 SING N N 76 LH4 C12 H12 SING N N 77 LH4 C19 H19 SING N N 78 LH4 C15 H15 SING N N 79 LH4 C18 H18 SING N N 80 LH4 C16 H16 SING N N 81 LH4 C23 H231 SING N N 82 LH4 C23 H232 SING N N 83 LH4 C20 H201 SING N N 84 LH4 C20 H202 SING N N 85 LH4 C22 H221 SING N N 86 LH4 C22 H222 SING N N 87 LH4 C21 H211 SING N N 88 LH4 C21 H212 SING N N 89 LH4 C11 H11 SING N N 90 LH4 C10 H10 SING N N 91 LH4 C29 H29 SING N N 92 LH4 C25 H25 SING N N 93 LH4 C28 H28 SING N N 94 LH4 C26 H26 SING N N 95 LH4 C33 H331 SING N N 96 LH4 C33 H332 SING N N 97 LH4 C30 H301 SING N N 98 LH4 C30 H302 SING N N 99 LH4 C32 H321 SING N N 100 LH4 C32 H322 SING N N 101 LH4 C31 H311 SING N N 102 LH4 C31 H312 SING N N 103 # 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 LH4 SMILES ACDLabs 12.01 "O=C1NC2C(SCC2N1)CCCCC(=O)NNc7c(c3ccc(cc3)S(=O)(=O)N4CCOCC4)cccc7c5ccc(cc5)S(=O)(=O)N6CCOCC6" LH4 InChI InChI 1.03 ;InChI=1S/C36H44N6O8S3/c43-33(7-2-1-6-32-35-31(24-51-32)37-36(44)38-35)39-40-34-29(25-8-12-27(13-9-25)52(45,46)41-16-20-49-21-17-41)4-3-5-30(34)26-10-14-28(15-11-26)53(47,48)42-18-22-50-23-19-42/h3-5,8-15,31-32,35,40H,1-2,6-7,16-24H2,(H,39,43)(H2,37,38,44)/t31-,32-,35-/m0/s1 ; LH4 InChIKey InChI 1.03 VJIGZSIHTAESLS-QVXXBSHFSA-N LH4 SMILES_CANONICAL CACTVS 3.385 "O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NNc3c(cccc3c4ccc(cc4)[S](=O)(=O)N5CCOCC5)c6ccc(cc6)[S](=O)(=O)N7CCOCC7" LH4 SMILES CACTVS 3.385 "O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NNc3c(cccc3c4ccc(cc4)[S](=O)(=O)N5CCOCC5)c6ccc(cc6)[S](=O)(=O)N7CCOCC7" LH4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)c2ccc(cc2)S(=O)(=O)N3CCOCC3)NNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)c6ccc(cc6)S(=O)(=O)N7CCOCC7" LH4 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)c2ccc(cc2)S(=O)(=O)N3CCOCC3)NNC(=O)CCCCC4C5C(CS4)NC(=O)N5)c6ccc(cc6)S(=O)(=O)N7CCOCC7" # 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 LH4 "SYSTEMATIC NAME" ACDLabs 12.01 "N'-[4,4''-bis(morpholin-4-ylsulfonyl)-1,1':3',1''-terphenyl-2'-yl]-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanehydrazide" LH4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N'-[2,6-bis(4-morpholin-4-ylsulfonylphenyl)phenyl]pentanehydrazide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LH4 "Create component" 2014-02-06 EBI LH4 "Initial release" 2014-08-06 RCSB #