data_Z9Z # _chem_comp.id Z9Z _chem_comp.name "pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C39 H50 N6 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-12-07 _chem_comp.pdbx_modified_date 2013-04-19 _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 698.917 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z9Z _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 4I4H _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 Z9Z O30 O30 O 0 1 N N N -18.441 20.218 -6.203 6.307 0.891 1.238 O30 Z9Z 1 Z9Z C29 C29 C 0 1 N N N -18.002 19.953 -7.312 6.052 0.098 0.353 C29 Z9Z 2 Z9Z O31 O31 O 0 1 N N N -18.382 20.790 -8.392 6.933 -0.873 0.045 O31 Z9Z 3 Z9Z C32 C32 C 0 1 N N N -18.714 22.139 -8.198 8.166 -0.912 0.810 C32 Z9Z 4 Z9Z C33 C33 C 0 1 Y N N -19.415 22.366 -9.494 9.020 -2.056 0.328 C33 Z9Z 5 Z9Z C38 C38 C 0 1 Y N N -20.786 22.637 -9.444 9.934 -1.865 -0.691 C38 Z9Z 6 Z9Z N37 N37 N 0 1 Y N N -21.496 22.861 -10.552 10.685 -2.862 -1.118 N37 Z9Z 7 Z9Z C36 C36 C 0 1 Y N N -20.826 22.784 -11.707 10.597 -4.069 -0.597 C36 Z9Z 8 Z9Z C35 C35 C 0 1 Y N N -19.460 22.477 -11.830 9.706 -4.335 0.426 C35 Z9Z 9 Z9Z C34 C34 C 0 1 Y N N -18.711 22.255 -10.693 8.904 -3.311 0.905 C34 Z9Z 10 Z9Z N28 N28 N 0 1 N N N -17.224 18.938 -7.678 4.886 0.187 -0.316 N28 Z9Z 11 Z9Z C20 C20 C 0 1 N N R -16.092 18.419 -6.944 3.925 1.240 0.024 C20 Z9Z 12 Z9Z C21 C21 C 0 1 N N N -15.985 19.005 -5.556 4.286 2.522 -0.729 C21 Z9Z 13 Z9Z C22 C22 C 0 1 Y N N -14.785 19.888 -5.563 5.620 3.029 -0.247 C22 Z9Z 14 Z9Z C27 C27 C 0 1 Y N N -14.267 20.338 -4.360 6.783 2.612 -0.867 C27 Z9Z 15 Z9Z C26 C26 C 0 1 Y N N -13.146 21.161 -4.380 8.007 3.077 -0.424 C26 Z9Z 16 Z9Z C25 C25 C 0 1 Y N N -12.556 21.518 -5.594 8.068 3.959 0.640 C25 Z9Z 17 Z9Z C24 C24 C 0 1 Y N N -13.085 21.060 -6.798 6.905 4.375 1.260 C24 Z9Z 18 Z9Z C23 C23 C 0 1 Y N N -14.208 20.237 -6.782 5.681 3.915 0.812 C23 Z9Z 19 Z9Z C19 C19 C 0 1 N N N -16.334 16.944 -6.725 2.517 0.793 -0.375 C19 Z9Z 20 Z9Z C18 C18 C 0 1 N N N -15.753 16.208 -7.903 2.107 -0.416 0.468 C18 Z9Z 21 Z9Z C17 C17 C 0 1 N N S -16.789 15.743 -8.934 0.699 -0.863 0.069 C17 Z9Z 22 Z9Z C39 C39 C 0 1 N N N -18.231 16.159 -8.608 0.338 -2.145 0.822 C39 Z9Z 23 Z9Z C40 C40 C 0 1 Y N N -18.908 16.956 -9.708 -0.996 -2.652 0.339 C40 Z9Z 24 Z9Z C45 C45 C 0 1 Y N N -19.868 17.893 -9.362 -1.057 -3.534 -0.724 C45 Z9Z 25 Z9Z C44 C44 C 0 1 Y N N -20.497 18.643 -10.357 -2.281 -3.999 -1.167 C44 Z9Z 26 Z9Z C43 C43 C 0 1 Y N N -20.190 18.459 -11.705 -3.444 -3.582 -0.547 C43 Z9Z 27 Z9Z C42 C42 C 0 1 Y N N -19.239 17.513 -12.063 -3.383 -2.700 0.516 C42 Z9Z 28 Z9Z C41 C41 C 0 1 Y N N -18.617 16.767 -11.061 -2.159 -2.240 0.963 C41 Z9Z 29 Z9Z N16 N16 N 0 1 N N N -16.410 16.158 -10.283 -0.261 0.190 0.409 N16 Z9Z 30 Z9Z C14 C14 C 0 1 N N N -15.227 16.637 -10.678 -1.428 0.279 -0.261 C14 Z9Z 31 Z9Z O15 O15 O 0 1 N N N -14.925 17.950 -10.666 -1.682 -0.512 -1.144 O15 Z9Z 32 Z9Z C13 C13 C 0 1 N N R -14.156 15.675 -11.161 -2.416 1.362 0.089 C13 Z9Z 33 Z9Z C46 C46 C 0 1 N N N -14.123 14.424 -10.259 -1.766 2.731 -0.117 C46 Z9Z 34 Z9Z C48 C48 C 0 1 N N N -14.727 13.121 -10.819 -1.456 2.930 -1.602 C48 Z9Z 35 Z9Z C47 C47 C 0 1 N N N -12.709 14.144 -9.805 -2.724 3.827 0.355 C47 Z9Z 36 Z9Z N12 N12 N 0 1 N N N -14.220 15.424 -12.611 -3.594 1.245 -0.775 N12 Z9Z 37 Z9Z C10 C10 C 0 1 N N N -15.323 15.100 -13.349 -4.783 1.727 -0.362 C10 Z9Z 38 Z9Z O11 O11 O 0 1 N N N -16.374 15.749 -13.355 -4.878 2.260 0.728 O11 Z9Z 39 Z9Z N08 N08 N 0 1 N N N -15.250 14.008 -14.113 -5.866 1.620 -1.156 N08 Z9Z 40 Z9Z C09 C09 C 0 1 N N N -16.035 12.751 -13.783 -5.752 0.979 -2.468 C09 Z9Z 41 Z9Z C07 C07 C 0 1 N N N -14.401 13.976 -15.313 -7.158 2.145 -0.707 C07 Z9Z 42 Z9Z C06 C06 C 0 1 Y N N -13.177 13.150 -14.959 -7.907 1.068 0.034 C06 Z9Z 43 Z9Z N05 N05 N 0 1 Y N N -13.029 11.839 -15.356 -8.647 0.164 -0.577 N05 Z9Z 44 Z9Z C49 C49 C 0 1 Y N N -12.127 13.652 -14.172 -7.872 0.947 1.365 C49 Z9Z 45 Z9Z S50 S50 S 0 1 Y N N -10.969 12.368 -14.009 -8.876 -0.430 1.812 S50 Z9Z 46 Z9Z C04 C04 C 0 1 Y N N -11.877 11.244 -14.955 -9.241 -0.709 0.165 C04 Z9Z 47 Z9Z C02 C02 C 0 1 N N N -11.327 9.878 -15.160 -10.126 -1.816 -0.347 C02 Z9Z 48 Z9Z C03 C03 C 0 1 N N N -9.770 9.919 -15.225 -9.542 -3.169 0.065 C03 Z9Z 49 Z9Z C01 C01 C 0 1 N N N -11.834 9.000 -13.978 -11.528 -1.664 0.247 C01 Z9Z 50 Z9Z H1 H1 H 0 1 N N N -17.824 22.776 -8.088 8.705 0.026 0.678 H1 Z9Z 51 Z9Z H2 H2 H 0 1 N N N -19.378 22.285 -7.333 7.933 -1.052 1.866 H2 Z9Z 52 Z9Z H3 H3 H 0 1 N N N -21.283 22.666 -8.485 10.034 -0.890 -1.143 H3 Z9Z 53 Z9Z H4 H4 H 0 1 N N N -21.378 22.972 -12.616 11.229 -4.861 -0.973 H4 Z9Z 54 Z9Z H5 H5 H 0 1 N N N -19.001 22.415 -12.806 9.639 -5.327 0.848 H5 Z9Z 55 Z9Z H6 H6 H 0 1 N N N -17.659 22.013 -10.729 8.198 -3.489 1.704 H6 Z9Z 56 Z9Z H7 H7 H 0 1 N N N -17.444 18.491 -8.545 4.682 -0.446 -1.023 H7 Z9Z 57 Z9Z H8 H8 H 0 1 N N N -15.154 18.574 -7.497 3.956 1.427 1.097 H8 Z9Z 58 Z9Z H9 H9 H 0 1 N N N -16.886 19.590 -5.320 4.341 2.312 -1.798 H9 Z9Z 59 Z9Z H10 H10 H 0 1 N N N -15.863 18.203 -4.813 3.522 3.277 -0.547 H10 Z9Z 60 Z9Z H11 H11 H 0 1 N N N -14.725 20.055 -3.424 6.736 1.923 -1.697 H11 Z9Z 61 Z9Z H12 H12 H 0 1 N N N -12.730 21.526 -3.452 8.916 2.752 -0.908 H12 Z9Z 62 Z9Z H13 H13 H 0 1 N N N -11.683 22.154 -5.599 9.025 4.322 0.986 H13 Z9Z 63 Z9Z H14 H14 H 0 1 N N N -12.628 21.341 -7.736 6.952 5.068 2.087 H14 Z9Z 64 Z9Z H15 H15 H 0 1 N N N -14.628 19.872 -7.707 4.772 4.241 1.297 H15 Z9Z 65 Z9Z H16 H16 H 0 1 N N N -17.414 16.747 -6.655 1.815 1.609 -0.205 H16 Z9Z 66 Z9Z H17 H17 H 0 1 N N N -15.841 16.617 -5.798 2.508 0.520 -1.431 H17 Z9Z 67 Z9Z H18 H18 H 0 1 N N N -15.221 15.322 -7.527 2.809 -1.233 0.298 H18 Z9Z 68 Z9Z H19 H19 H 0 1 N N N -15.041 16.876 -8.409 2.117 -0.143 1.523 H19 Z9Z 69 Z9Z H20 H20 H 0 1 N N N -16.773 14.643 -8.915 0.668 -1.051 -1.004 H20 Z9Z 70 Z9Z H21 H21 H 0 1 N N N -18.216 16.773 -7.695 1.102 -2.901 0.639 H21 Z9Z 71 Z9Z H22 H22 H 0 1 N N N -18.821 15.248 -8.427 0.283 -1.936 1.890 H22 Z9Z 72 Z9Z H23 H23 H 0 1 N N N -20.129 18.043 -8.325 -0.148 -3.860 -1.208 H23 Z9Z 73 Z9Z H24 H24 H 0 1 N N N -21.236 19.380 -10.078 -2.329 -4.688 -1.997 H24 Z9Z 74 Z9Z H25 H25 H 0 1 N N N -20.687 19.047 -12.463 -4.400 -3.945 -0.893 H25 Z9Z 75 Z9Z H26 H26 H 0 1 N N N -18.985 17.357 -13.101 -4.292 -2.374 1.000 H26 Z9Z 76 Z9Z H27 H27 H 0 1 N N N -17.888 16.021 -11.340 -2.111 -1.551 1.793 H27 Z9Z 77 Z9Z H28 H28 H 0 1 N N N -17.114 16.074 -10.988 -0.058 0.823 1.115 H28 Z9Z 78 Z9Z H29 H29 H 0 1 N N N -13.198 16.186 -10.983 -2.718 1.256 1.131 H29 Z9Z 79 Z9Z H30 H30 H 0 1 N N N -14.703 14.674 -9.358 -0.841 2.785 0.457 H30 Z9Z 80 Z9Z H31 H31 H 0 1 N N N -14.633 12.321 -10.070 -2.381 2.876 -2.177 H31 Z9Z 81 Z9Z H32 H32 H 0 1 N N N -15.790 13.281 -11.053 -0.993 3.906 -1.750 H32 Z9Z 82 Z9Z H33 H33 H 0 1 N N N -14.190 12.832 -11.734 -0.774 2.150 -1.939 H33 Z9Z 83 Z9Z H34 H34 H 0 1 N N N -12.699 13.251 -9.163 -2.945 3.685 1.413 H34 Z9Z 84 Z9Z H35 H35 H 0 1 N N N -12.069 13.971 -10.683 -2.261 4.802 0.208 H35 Z9Z 85 Z9Z H36 H36 H 0 1 N N N -12.328 15.006 -9.238 -3.649 3.773 -0.220 H36 Z9Z 86 Z9Z H37 H37 H 0 1 N N N -13.358 15.499 -13.112 -3.518 0.820 -1.643 H37 Z9Z 87 Z9Z H38 H38 H 0 1 N N N -16.622 12.915 -12.867 -5.945 -0.089 -2.369 H38 Z9Z 88 Z9Z H39 H39 H 0 1 N N N -16.713 12.513 -14.616 -6.479 1.418 -3.151 H39 Z9Z 89 Z9Z H40 H40 H 0 1 N N N -15.338 11.914 -13.627 -4.746 1.131 -2.861 H40 Z9Z 90 Z9Z H41 H41 H 0 1 N N N -14.102 14.997 -15.593 -6.995 2.995 -0.045 H41 Z9Z 91 Z9Z H42 H42 H 0 1 N N N -14.944 13.511 -16.149 -7.741 2.463 -1.571 H42 Z9Z 92 Z9Z H43 H43 H 0 1 N N N -12.054 14.644 -13.750 -7.324 1.581 2.046 H43 Z9Z 93 Z9Z H44 H44 H 0 1 N N N -11.710 9.460 -16.103 -10.184 -1.762 -1.434 H44 Z9Z 94 Z9Z H45 H45 H 0 1 N N N -9.382 8.901 -15.377 -9.484 -3.223 1.153 H45 Z9Z 95 Z9Z H46 H46 H 0 1 N N N -9.455 10.560 -16.062 -10.182 -3.969 -0.305 H46 Z9Z 96 Z9Z H47 H47 H 0 1 N N N -9.374 10.325 -14.282 -8.543 -3.277 -0.358 H47 Z9Z 97 Z9Z H48 H48 H 0 1 N N N -12.934 8.998 -13.968 -11.470 -1.718 1.334 H48 Z9Z 98 Z9Z H49 H49 H 0 1 N N N -11.466 7.971 -14.102 -11.944 -0.700 -0.047 H49 Z9Z 99 Z9Z H50 H50 H 0 1 N N N -11.460 9.411 -13.029 -12.168 -2.464 -0.123 H50 Z9Z 100 # 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 Z9Z N05 C06 SING Y N 1 Z9Z N05 C04 DOUB Y N 2 Z9Z C07 C06 SING N N 3 Z9Z C07 N08 SING N N 4 Z9Z C03 C02 SING N N 5 Z9Z C02 C04 SING N N 6 Z9Z C02 C01 SING N N 7 Z9Z C06 C49 DOUB Y N 8 Z9Z C04 S50 SING Y N 9 Z9Z C49 S50 SING Y N 10 Z9Z N08 C09 SING N N 11 Z9Z N08 C10 SING N N 12 Z9Z O11 C10 DOUB N N 13 Z9Z C10 N12 SING N N 14 Z9Z N12 C13 SING N N 15 Z9Z C42 C43 DOUB Y N 16 Z9Z C42 C41 SING Y N 17 Z9Z C35 C36 DOUB Y N 18 Z9Z C35 C34 SING Y N 19 Z9Z C36 N37 SING Y N 20 Z9Z C43 C44 SING Y N 21 Z9Z C13 C14 SING N N 22 Z9Z C13 C46 SING N N 23 Z9Z C41 C40 DOUB Y N 24 Z9Z C48 C46 SING N N 25 Z9Z C34 C33 DOUB Y N 26 Z9Z C14 O15 DOUB N N 27 Z9Z C14 N16 SING N N 28 Z9Z N37 C38 DOUB Y N 29 Z9Z C44 C45 DOUB Y N 30 Z9Z N16 C17 SING N N 31 Z9Z C46 C47 SING N N 32 Z9Z C40 C45 SING Y N 33 Z9Z C40 C39 SING N N 34 Z9Z C33 C38 SING Y N 35 Z9Z C33 C32 SING N N 36 Z9Z C17 C39 SING N N 37 Z9Z C17 C18 SING N N 38 Z9Z O31 C32 SING N N 39 Z9Z O31 C29 SING N N 40 Z9Z C18 C19 SING N N 41 Z9Z N28 C29 SING N N 42 Z9Z N28 C20 SING N N 43 Z9Z C29 O30 DOUB N N 44 Z9Z C20 C19 SING N N 45 Z9Z C20 C21 SING N N 46 Z9Z C24 C23 DOUB Y N 47 Z9Z C24 C25 SING Y N 48 Z9Z C23 C22 SING Y N 49 Z9Z C25 C26 DOUB Y N 50 Z9Z C22 C21 SING N N 51 Z9Z C22 C27 DOUB Y N 52 Z9Z C26 C27 SING Y N 53 Z9Z C32 H1 SING N N 54 Z9Z C32 H2 SING N N 55 Z9Z C38 H3 SING N N 56 Z9Z C36 H4 SING N N 57 Z9Z C35 H5 SING N N 58 Z9Z C34 H6 SING N N 59 Z9Z N28 H7 SING N N 60 Z9Z C20 H8 SING N N 61 Z9Z C21 H9 SING N N 62 Z9Z C21 H10 SING N N 63 Z9Z C27 H11 SING N N 64 Z9Z C26 H12 SING N N 65 Z9Z C25 H13 SING N N 66 Z9Z C24 H14 SING N N 67 Z9Z C23 H15 SING N N 68 Z9Z C19 H16 SING N N 69 Z9Z C19 H17 SING N N 70 Z9Z C18 H18 SING N N 71 Z9Z C18 H19 SING N N 72 Z9Z C17 H20 SING N N 73 Z9Z C39 H21 SING N N 74 Z9Z C39 H22 SING N N 75 Z9Z C45 H23 SING N N 76 Z9Z C44 H24 SING N N 77 Z9Z C43 H25 SING N N 78 Z9Z C42 H26 SING N N 79 Z9Z C41 H27 SING N N 80 Z9Z N16 H28 SING N N 81 Z9Z C13 H29 SING N N 82 Z9Z C46 H30 SING N N 83 Z9Z C48 H31 SING N N 84 Z9Z C48 H32 SING N N 85 Z9Z C48 H33 SING N N 86 Z9Z C47 H34 SING N N 87 Z9Z C47 H35 SING N N 88 Z9Z C47 H36 SING N N 89 Z9Z N12 H37 SING N N 90 Z9Z C09 H38 SING N N 91 Z9Z C09 H39 SING N N 92 Z9Z C09 H40 SING N N 93 Z9Z C07 H41 SING N N 94 Z9Z C07 H42 SING N N 95 Z9Z C49 H43 SING N N 96 Z9Z C02 H44 SING N N 97 Z9Z C03 H45 SING N N 98 Z9Z C03 H46 SING N N 99 Z9Z C03 H47 SING N N 100 Z9Z C01 H48 SING N N 101 Z9Z C01 H49 SING N N 102 Z9Z C01 H50 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 Z9Z SMILES ACDLabs 12.01 "O=C(OCc1cccnc1)NC(Cc2ccccc2)CCC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4" Z9Z InChI InChI 1.03 ;InChI=1S/C39H50N6O4S/c1-27(2)35(44-38(47)45(5)24-34-26-50-37(42-34)28(3)4)36(46)41-32(21-29-13-8-6-9-14-29)18-19-33(22-30-15-10-7-11-16-30)43-39(48)49-25-31-17-12-20-40-23-31/h6-17,20,23,26-28,32-33,35H,18-19,21-22,24-25H2,1-5H3,(H,41,46)(H,43,48)(H,44,47)/t32-,33+,35+/m0/s1 ; Z9Z InChIKey InChI 1.03 DXYIYKUZINROPB-VUHKNJSWSA-N Z9Z SMILES_CANONICAL CACTVS 3.370 "CC(C)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@@H](CC[C@H](Cc2ccccc2)NC(=O)OCc3cccnc3)Cc4ccccc4" Z9Z SMILES CACTVS 3.370 "CC(C)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[CH](CC[CH](Cc2ccccc2)NC(=O)OCc3cccnc3)Cc4ccccc4" Z9Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)c1nc(cs1)CN(C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC[C@H](Cc2ccccc2)NC(=O)OCc3cccnc3)Cc4ccccc4" Z9Z SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc3cccnc3)Cc4ccccc4" # 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 Z9Z "SYSTEMATIC NAME" ACDLabs 12.01 "pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate" Z9Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "pyridin-3-ylmethyl N-[(2R,5S)-5-[[(2R)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z9Z "Create component" 2012-12-07 RCSB Z9Z "Initial release" 2013-04-24 RCSB #