data_8Z0 # _chem_comp.id 8Z0 _chem_comp.name ;(4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-3-[[(2S)-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3R)-oxolan-3 -yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide ; _chem_comp.type peptide-like _chem_comp.pdbx_type HETAIN _chem_comp.formula "C41 H48 N4 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms KNI-1657 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 756.907 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5YOJ _chem_comp.pdbx_subcomponent_list "8YO 8YR 005 00B 8YU" _chem_comp.pdbx_processing_site PDBJ # # 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 8Z0 C1 C1 C 0 1 Y N N 24.963 23.239 19.471 -7.708 -2.641 1.469 C1 8YO 1 8Z0 C2 C2 C 0 1 Y N N 25.878 23.181 20.525 -8.745 -3.522 1.225 C2 8YO 2 8Z0 C3 C3 C 0 1 Y N N 25.902 24.206 21.477 -9.314 -3.613 -0.037 C3 8YO 3 8Z0 C4 C4 C 0 1 Y N N 25.028 25.317 21.415 -8.859 -2.832 -1.061 C4 8YO 4 8Z0 C5 C5 C 0 1 Y N N 24.103 25.385 20.352 -7.812 -1.934 -0.837 C5 8YO 5 8Z0 C6 C6 C 0 1 Y N N 24.119 24.307 19.404 -7.228 -1.834 0.438 C6 8YO 6 8Z0 C7 C7 C 0 1 N N N 25.272 21.018 18.674 -7.708 -3.410 3.720 C7 8YO 7 8Z0 C8 C8 C 0 1 Y N N 23.142 26.117 19.844 -7.096 -0.973 -1.677 C8 8YO 8 8Z0 C9 C9 C 0 1 Y N N 22.563 25.762 18.785 -6.170 -0.389 -0.874 C9 8YO 9 8Z0 C10 C10 C 0 1 N N N 21.415 26.372 17.986 -5.217 0.647 -1.298 C10 8YO 10 8Z0 O1 O1 O 0 1 N N N 24.807 22.311 18.436 -7.162 -2.557 2.712 O1 8YO 11 8Z0 O3 O2 O 0 1 N N N 20.948 27.471 18.174 -5.221 1.044 -2.447 O3 8YO 12 8Z0 O7 O8 O 0 1 Y N N 23.054 24.568 18.326 -6.255 -0.904 0.370 O7 8YO 13 8Z0 C11 C11 C 0 1 N N S 19.821 25.817 16.142 -3.318 2.110 -0.857 CA 8YR 14 8Z0 N2 N1 N 0 1 N N N 20.928 25.487 16.975 -4.339 1.158 -0.412 N 8YR 15 8Z0 C12 C13 C 0 1 N N R 20.156 25.814 14.655 -3.426 3.395 -0.035 CB 8YR 16 8Z0 C13 C15 C 0 1 N N N 18.901 26.011 13.881 -4.778 4.096 -0.301 CG2 8YR 17 8Z0 C15 C17 C 0 1 N N N 21.033 26.996 14.384 -3.458 3.072 1.475 CG1 8YR 18 8Z0 C16 C19 C 0 1 N N N 18.837 24.711 16.486 -1.951 1.505 -0.667 C 8YR 19 8Z0 C14 C21 C 0 1 N N N 19.005 27.432 13.396 -5.470 4.112 1.081 CD2 8YR 20 8Z0 O O6 O 0 1 N N N 18.652 23.766 15.746 -1.840 0.390 -0.205 O 8YR 21 8Z0 O8 O7 O 0 1 N N N 20.037 28.076 14.261 -4.386 4.024 2.037 OD1 8YR 22 8Z0 C26 C12 C 0 1 N N N 14.809 23.251 17.863 2.861 2.134 -0.375 C 005 23 8Z0 N3 N2 N 0 1 N N N 18.149 24.803 17.788 -0.851 2.205 -1.011 N 005 24 8Z0 O4 O3 O 0 1 N N N 14.203 22.888 18.863 3.693 2.035 -1.253 O 005 25 8Z0 C25 C33 C 0 1 N N S 15.818 24.397 17.878 1.513 2.735 -0.680 CA 005 26 8Z0 C19 C28 C 0 1 Y N N 18.763 23.236 20.089 -0.119 -0.416 -2.112 CD 005 27 8Z0 C18 C27 C 0 1 N N N 17.299 23.548 19.666 0.827 0.754 -2.039 CG 005 28 8Z0 C22 C30 C 0 1 Y N N 21.452 22.656 20.887 -1.855 -2.564 -2.246 CH 005 29 8Z0 C17 C16 C 0 1 N N S 17.195 23.805 18.190 0.478 1.618 -0.826 CB1 005 30 8Z0 O2 O4 O 0 1 N N N 15.441 25.353 18.813 1.587 3.478 -1.898 OB2 005 31 8Z0 C20 C26 C 0 1 Y N N 19.474 24.151 20.744 -1.301 -0.307 -2.821 CE1 005 32 8Z0 C24 C32 C 0 1 Y N N 19.373 21.880 19.765 0.197 -1.602 -1.475 CE2 005 33 8Z0 C21 C29 C 0 1 Y N N 20.908 23.854 21.168 -2.169 -1.380 -2.888 CZ1 005 34 8Z0 C23 C31 C 0 1 Y N N 20.650 21.625 20.159 -0.668 -2.677 -1.547 CZ2 005 35 8Z0 C32 C25 C 0 1 N N N 14.270 20.223 17.080 4.799 0.035 0.358 C 00B 36 8Z0 N4 N3 N 0 1 N N N 14.568 22.581 16.560 3.143 1.706 0.871 N 00B 37 8Z0 O5 O5 O 0 1 N N N 15.471 19.990 16.995 3.922 -0.542 -0.251 O 00B 38 8Z0 C27 C14 C 0 1 N N R 13.666 21.481 16.450 4.456 1.203 1.246 CA 00B 39 8Z0 C28 C18 C 0 1 N N N 13.325 21.350 14.958 4.533 0.745 2.720 CB 00B 40 8Z0 C31 C20 C 0 1 N N N 15.258 22.970 15.351 2.143 1.719 1.957 CD 00B 41 8Z0 C29 C22 C 0 1 N N N 12.254 22.343 14.542 5.071 1.864 3.615 CG1 00B 42 8Z0 C30 C24 C 0 1 N N N 12.897 19.965 14.619 5.381 -0.521 2.859 CG2 00B 43 8Z0 S2 S1 S 0 1 N N N 14.855 21.754 14.128 2.761 0.399 3.086 SG3 00B 44 8Z0 C33 C23 C 0 1 N N N 13.945 18.128 18.413 6.413 -1.504 -0.624 C2 8YU 45 8Z0 N5 N4 N 0 1 N N N 13.389 19.329 17.804 6.079 -0.369 0.240 N1 8YU 46 8Z0 C41 C34 C 0 1 N N N 15.112 19.362 20.775 8.149 -0.192 -2.524 C41 8YU 47 8Z0 C35 C35 C 0 1 Y N N 13.889 18.512 20.904 8.729 -1.124 -1.491 C4 8YU 48 8Z0 C36 C36 C 0 1 Y N N 13.267 18.287 22.298 10.093 -1.348 -1.451 C5 8YU 49 8Z0 C37 C37 C 0 1 Y N N 12.149 17.502 22.417 10.625 -2.203 -0.504 C6 8YU 50 8Z0 C38 C38 C 0 1 Y N N 11.519 16.862 21.184 9.794 -2.832 0.403 C7 8YU 51 8Z0 C39 C39 C 0 1 Y N N 12.084 17.066 19.945 8.431 -2.608 0.363 C8 8YU 52 8Z0 C40 C40 C 0 1 N N N 11.479 16.435 18.706 7.524 -3.295 1.352 C81 8YU 53 8Z0 C34 C41 C 0 1 Y N N 13.333 17.934 19.810 7.899 -1.749 -0.580 C3 8YU 54 8Z0 H1 H1 H 0 1 N N N 26.563 22.350 20.605 -9.115 -4.147 2.025 H1 8YO 55 8Z0 H2 H2 H 0 1 N N N 26.613 24.147 22.288 -10.123 -4.307 -0.211 H2 8YO 56 8Z0 H3 H3 H 0 1 N N N 25.068 26.094 22.164 -9.307 -2.909 -2.041 H3 8YO 57 8Z0 H4 H4 H 0 1 N N N 25.090 20.393 17.787 -7.183 -3.243 4.660 H4 8YO 58 8Z0 H5 H5 H 0 1 N N N 26.351 21.050 18.885 -8.767 -3.187 3.850 H5 8YO 59 8Z0 H6 H6 H 0 1 N N N 24.742 20.591 19.538 -7.590 -4.451 3.418 H6 8YO 60 8Z0 H7 H7 H 0 1 N N N 22.845 27.031 20.338 -7.270 -0.771 -2.723 H7 8YO 61 8Z0 H8 H8 H 0 1 N N N 19.394 26.791 16.421 -3.471 2.339 -1.912 H8 8YR 62 8Z0 H9 H9 H 0 1 N N N 21.381 24.604 16.848 -4.383 0.895 0.521 H9 8YR 63 8Z0 H10 H10 H 0 1 N N N 20.656 24.876 14.371 -2.598 4.065 -0.265 H10 8YR 64 8Z0 H12 H12 H 0 1 N N N 18.018 25.879 14.524 -4.617 5.112 -0.659 H12 8YR 65 8Z0 H13 H13 H 0 1 N N N 18.847 25.310 13.035 -5.368 3.527 -1.019 H13 8YR 66 8Z0 H16 H16 H 0 1 N N N 21.604 26.868 13.453 -3.814 2.054 1.638 H16 8YR 67 8Z0 H17 H17 H 0 1 N N N 21.727 27.182 15.217 -2.468 3.201 1.912 H17 8YR 68 8Z0 H20 H20 H 0 1 N N N 19.318 27.456 12.342 -6.024 5.041 1.217 H20 8YR 69 8Z0 H21 H21 H 0 1 N N N 18.039 27.946 13.503 -6.135 3.254 1.181 H21 8YR 70 8Z0 H15 H15 H 0 1 N N N 18.349 25.569 18.399 -0.940 3.097 -1.380 HN 005 71 8Z0 H39 H39 H 0 1 N N N 15.853 24.841 16.872 1.220 3.398 0.134 HA 005 72 8Z0 H32 H32 H 0 1 N N N 16.952 24.439 20.209 1.850 0.389 -1.944 HG 005 73 8Z0 H33 H33 H 0 1 N N N 16.662 22.690 19.925 0.738 1.350 -2.947 HGA 005 74 8Z0 H36 H36 H 0 1 N N N 22.467 22.439 21.187 -2.533 -3.403 -2.298 HH 005 75 8Z0 H14 H14 H 0 1 N N N 17.336 22.870 17.629 0.481 1.000 0.072 HB1 005 76 8Z0 H22 H22 H 0 1 N N N 14.763 24.997 19.375 1.844 2.950 -2.666 HOB2 005 77 8Z0 H31 H31 H 0 1 N N N 19.033 25.109 20.976 -1.546 0.618 -3.322 HE1 005 78 8Z0 H38 H38 H 0 1 N N N 18.803 21.134 19.232 1.121 -1.688 -0.922 HE2 005 79 8Z0 H34 H34 H 0 1 N N N 21.485 24.602 21.692 -3.096 -1.292 -3.434 HZ1 005 80 8Z0 H37 H37 H 0 1 N N N 21.091 20.663 19.943 -0.421 -3.603 -1.049 HZ2 005 81 8Z0 H11 H11 H 0 1 N N N 12.737 21.717 16.989 5.191 1.991 1.087 HA 00B 82 8Z0 H18 H18 H 0 1 N N N 16.344 22.990 15.523 2.131 2.686 2.460 HD 00B 83 8Z0 H19 H19 H 0 1 N N N 14.920 23.964 15.024 1.153 1.472 1.574 HDA 00B 84 8Z0 H23 H23 H 0 1 N N N 11.310 22.099 15.050 4.410 2.729 3.552 HG1 00B 85 8Z0 H24 H24 H 0 1 N N N 12.568 23.360 14.821 5.115 1.515 4.647 HG1A 00B 86 8Z0 H25 H25 H 0 1 N N N 12.108 22.290 13.453 6.070 2.146 3.284 HG1B 00B 87 8Z0 H28 H28 H 0 1 N N N 11.955 19.734 15.138 6.392 -0.322 2.502 HG2 00B 88 8Z0 H29 H29 H 0 1 N N N 12.746 19.884 13.532 5.419 -0.820 3.907 HG2A 00B 89 8Z0 H30 H30 H 0 1 N N N 13.674 19.253 14.936 4.938 -1.322 2.268 HG2B 00B 90 8Z0 H26 H26 H 0 1 N N N 13.710 17.256 17.785 5.888 -2.393 -0.274 H26 8YU 91 8Z0 H27 H27 H 0 1 N N N 15.036 18.233 18.502 6.111 -1.283 -1.648 H27 8YU 92 8Z0 H35 H35 H 0 1 N N N 12.413 19.533 17.884 6.780 0.093 0.726 H35 8YU 93 8Z0 H40 H40 H 0 1 N N N 14.816 20.408 20.608 7.898 -0.756 -3.422 H40 8YU 94 8Z0 H41 H41 H 0 1 N N N 15.706 19.292 21.698 7.249 0.276 -2.126 H41 8YU 95 8Z0 H42 H42 H 0 1 N N N 15.714 19.011 19.924 8.880 0.578 -2.771 H42 8YU 96 8Z0 H43 H43 H 0 1 N N N 13.708 18.743 23.172 10.742 -0.856 -2.160 H43 8YU 97 8Z0 H44 H44 H 0 1 N N N 11.712 17.336 23.390 11.690 -2.378 -0.473 H44 8YU 98 8Z0 H45 H45 H 0 1 N N N 10.634 16.251 21.282 10.210 -3.500 1.143 H45 8YU 99 8Z0 H46 H46 H 0 1 N N N 11.929 15.445 18.541 7.417 -2.672 2.240 H46 8YU 100 8Z0 H47 H47 H 0 1 N N N 10.393 16.325 18.843 6.546 -3.454 0.899 H47 8YU 101 8Z0 H48 H48 H 0 1 N N N 11.675 17.077 17.835 7.955 -4.256 1.633 H48 8YU 102 # # 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 8Z0 C14 C13 SING N N 1 8Z0 C14 O8 SING N N 2 8Z0 C13 C12 SING N N 3 8Z0 S2 C28 SING N N 4 8Z0 S2 C31 SING N N 5 8Z0 O8 C15 SING N N 6 8Z0 C15 C12 SING N N 7 8Z0 C29 C28 SING N N 8 8Z0 C30 C28 SING N N 9 8Z0 C12 C11 SING N N 10 8Z0 C28 C27 SING N N 11 8Z0 C31 N4 SING N N 12 8Z0 O C16 DOUB N N 13 8Z0 C11 C16 SING N N 14 8Z0 C11 N2 SING N N 15 8Z0 C27 N4 SING N N 16 8Z0 C27 C32 SING N N 17 8Z0 C16 N3 SING N N 18 8Z0 N4 C26 SING N N 19 8Z0 N2 C10 SING N N 20 8Z0 O5 C32 DOUB N N 21 8Z0 C32 N5 SING N N 22 8Z0 N3 C17 SING N N 23 8Z0 N5 C33 SING N N 24 8Z0 C26 C25 SING N N 25 8Z0 C26 O4 DOUB N N 26 8Z0 C25 C17 SING N N 27 8Z0 C25 O2 SING N N 28 8Z0 C10 O3 DOUB N N 29 8Z0 C10 C9 SING N N 30 8Z0 C17 C18 SING N N 31 8Z0 O7 C9 SING Y N 32 8Z0 O7 C6 SING Y N 33 8Z0 C33 C34 SING N N 34 8Z0 O1 C7 SING N N 35 8Z0 O1 C1 SING N N 36 8Z0 C40 C39 SING N N 37 8Z0 C9 C8 DOUB Y N 38 8Z0 C6 C1 DOUB Y N 39 8Z0 C6 C5 SING Y N 40 8Z0 C1 C2 SING Y N 41 8Z0 C18 C19 SING N N 42 8Z0 C24 C19 DOUB Y N 43 8Z0 C24 C23 SING Y N 44 8Z0 C34 C39 DOUB Y N 45 8Z0 C34 C35 SING Y N 46 8Z0 C8 C5 SING Y N 47 8Z0 C39 C38 SING Y N 48 8Z0 C19 C20 SING Y N 49 8Z0 C23 C22 DOUB Y N 50 8Z0 C5 C4 DOUB Y N 51 8Z0 C2 C3 DOUB Y N 52 8Z0 C20 C21 DOUB Y N 53 8Z0 C41 C35 SING N N 54 8Z0 C22 C21 SING Y N 55 8Z0 C35 C36 DOUB Y N 56 8Z0 C38 C37 DOUB Y N 57 8Z0 C4 C3 SING Y N 58 8Z0 C36 C37 SING Y N 59 8Z0 C2 H1 SING N N 60 8Z0 C3 H2 SING N N 61 8Z0 C4 H3 SING N N 62 8Z0 C7 H4 SING N N 63 8Z0 C7 H5 SING N N 64 8Z0 C7 H6 SING N N 65 8Z0 C8 H7 SING N N 66 8Z0 C11 H8 SING N N 67 8Z0 N2 H9 SING N N 68 8Z0 C12 H10 SING N N 69 8Z0 C27 H11 SING N N 70 8Z0 C13 H12 SING N N 71 8Z0 C13 H13 SING N N 72 8Z0 C17 H14 SING N N 73 8Z0 N3 H15 SING N N 74 8Z0 C15 H16 SING N N 75 8Z0 C15 H17 SING N N 76 8Z0 C31 H18 SING N N 77 8Z0 C31 H19 SING N N 78 8Z0 C14 H20 SING N N 79 8Z0 C14 H21 SING N N 80 8Z0 O2 H22 SING N N 81 8Z0 C29 H23 SING N N 82 8Z0 C29 H24 SING N N 83 8Z0 C29 H25 SING N N 84 8Z0 C33 H26 SING N N 85 8Z0 C33 H27 SING N N 86 8Z0 C30 H28 SING N N 87 8Z0 C30 H29 SING N N 88 8Z0 C30 H30 SING N N 89 8Z0 C20 H31 SING N N 90 8Z0 C18 H32 SING N N 91 8Z0 C18 H33 SING N N 92 8Z0 C21 H34 SING N N 93 8Z0 N5 H35 SING N N 94 8Z0 C22 H36 SING N N 95 8Z0 C23 H37 SING N N 96 8Z0 C24 H38 SING N N 97 8Z0 C25 H39 SING N N 98 8Z0 C41 H40 SING N N 99 8Z0 C41 H41 SING N N 100 8Z0 C41 H42 SING N N 101 8Z0 C36 H43 SING N N 102 8Z0 C37 H44 SING N N 103 8Z0 C38 H45 SING N N 104 8Z0 C40 H46 SING N N 105 8Z0 C40 H47 SING N N 106 8Z0 C40 H48 SING N N 107 # # 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 8Z0 InChI InChI 1.03 "InChI=1S/C41H48N4O8S/c1-24-11-9-12-25(2)29(24)21-42-39(49)36-41(3,4)54-23-45(36)40(50)34(46)30(19-26-13-7-6-8-14-26)43-38(48)33(28-17-18-52-22-28)44-37(47)32-20-27-15-10-16-31(51-5)35(27)53-32/h6-16,20,28,30,33-34,36,46H,17-19,21-23H2,1-5H3,(H,42,49)(H,43,48)(H,44,47)/t28-,30-,33-,34-,36+/m0/s1" 8Z0 InChIKey InChI 1.03 ZNVSERMHCCYPMY-JZILQDPNSA-N 8Z0 SMILES_CANONICAL CACTVS 3.385 "COc1cccc2cc(oc12)C(=O)N[C@@H]([C@H]3CCOC3)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C(=O)N5CSC(C)(C)[C@H]5C(=O)NCc6c(C)cccc6C" 8Z0 SMILES CACTVS 3.385 "COc1cccc2cc(oc12)C(=O)N[CH]([CH]3CCOC3)C(=O)N[CH](Cc4ccccc4)[CH](O)C(=O)N5CSC(C)(C)[CH]5C(=O)NCc6c(C)cccc6C" 8Z0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H]([C@H]4CCOC4)NC(=O)c5cc6cccc(c6o5)OC)O)(C)C)C" 8Z0 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1CNC(=O)C2C(SCN2C(=O)C(C(Cc3ccccc3)NC(=O)C(C4CCOC4)NC(=O)c5cc6cccc(c6o5)OC)O)(C)C)C" # _pdbx_chem_comp_identifier.comp_id 8Z0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(4~{R})-~{N}-[(2,6-dimethylphenyl)methyl]-3-[(2~{S},3~{S})-3-[[(2~{S})-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3~{R})-oxolan-3-yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8Z0 "Create component" 2017-11-09 PDBJ 8Z0 "Initial release" 2018-07-11 RCSB 8Z0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 8Z0 _pdbx_chem_comp_synonyms.name KNI-1657 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##