data_KS8 # _chem_comp.id KS8 _chem_comp.name fosinoprilat _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H34 N O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-19 _chem_comp.pdbx_modified_date 2019-11-08 _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 435.494 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KS8 _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 6S1Z _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 KS8 C04 C1 C 0 1 N N N 19.924 -64.139 -21.717 2.325 0.535 -0.793 C04 KS8 1 KS8 C05 C2 C 0 1 N N N 20.024 -62.822 -20.831 3.339 0.565 0.353 C05 KS8 2 KS8 C06 C3 C 0 1 N N N 21.451 -62.662 -20.162 4.672 -0.011 -0.130 C06 KS8 3 KS8 C07 C4 C 0 1 N N N 22.320 -61.619 -20.878 5.685 0.020 1.015 C07 KS8 4 KS8 C08 C5 C 0 1 Y N N 23.758 -61.464 -20.197 6.998 -0.548 0.540 C08 KS8 5 KS8 C09 C6 C 0 1 Y N N 23.924 -60.614 -19.111 7.950 0.286 -0.017 C09 KS8 6 KS8 C10 C7 C 0 1 Y N N 25.172 -60.481 -18.520 9.154 -0.234 -0.453 C10 KS8 7 KS8 C11 C8 C 0 1 Y N N 26.272 -61.210 -19.021 9.406 -1.588 -0.333 C11 KS8 8 KS8 C12 C9 C 0 1 Y N N 26.108 -62.051 -20.093 8.454 -2.422 0.224 C12 KS8 9 KS8 C13 C10 C 0 1 Y N N 24.850 -62.187 -20.693 7.252 -1.901 0.665 C13 KS8 10 KS8 C14 C11 C 0 1 N N N 17.863 -66.091 -22.646 -0.424 1.323 -1.619 C14 KS8 11 KS8 C15 C12 C 0 1 N N N 17.302 -66.625 -21.282 -1.692 2.003 -1.172 C15 KS8 12 KS8 C18 C13 C 0 1 N N N 15.768 -68.364 -22.330 -2.865 -0.204 -0.924 C18 KS8 13 KS8 C19 C14 C 0 1 N N S 14.315 -68.792 -21.916 -4.000 -0.574 0.064 C19 KS8 14 KS8 C20 C15 C 0 1 N N N 14.311 -68.590 -20.364 -5.001 0.590 -0.162 C20 KS8 15 KS8 C21 C16 C 0 1 N N S 15.624 -68.382 -19.988 -4.075 1.797 -0.418 C21 KS8 16 KS8 C22 C17 C 0 1 N N N 16.320 -69.680 -19.629 -3.895 2.584 0.854 C22 KS8 17 KS8 C25 C18 C 0 1 N N N 13.270 -67.967 -22.554 -4.630 -1.919 -0.303 C25 KS8 18 KS8 C26 C19 C 0 1 N N N 13.357 -68.090 -24.097 -3.570 -3.019 -0.220 C26 KS8 19 KS8 C27 C20 C 0 1 N N N 12.792 -69.399 -24.655 -4.200 -4.364 -0.587 C27 KS8 20 KS8 C28 C21 C 0 1 N N N 11.351 -69.582 -24.222 -5.338 -4.677 0.387 C28 KS8 21 KS8 C29 C22 C 0 1 N N N 11.276 -69.605 -22.690 -6.398 -3.577 0.303 C29 KS8 22 KS8 C30 C23 C 0 1 N N N 11.867 -68.335 -22.060 -5.768 -2.232 0.670 C30 KS8 23 KS8 N17 N1 N 0 1 N N N 16.288 -67.738 -21.262 -2.779 1.267 -0.866 N17 KS8 24 KS8 O01 O1 O 0 1 N N N 17.242 -63.641 -21.674 0.121 0.265 0.922 O01 KS8 25 KS8 O03 O2 O 0 1 N N N 18.279 -63.658 -23.941 0.958 2.574 0.340 O03 KS8 26 KS8 O16 O3 O 0 1 N N N 17.685 -66.148 -20.261 -1.735 3.212 -1.088 O16 KS8 27 KS8 O23 O4 O 0 1 N N N 16.554 -70.558 -20.524 -2.895 2.440 1.517 O23 KS8 28 KS8 O24 O5 O 0 1 N N N 16.655 -69.880 -18.491 -4.845 3.446 1.251 O24 KS8 29 KS8 P02 P1 P 0 1 N N N 18.257 -64.303 -22.518 0.738 1.221 -0.218 P02 KS8 30 KS8 H042 H1 H 0 0 N N N 20.099 -65.015 -21.075 2.699 1.132 -1.625 H042 KS8 31 KS8 H041 H2 H 0 0 N N N 20.694 -64.100 -22.501 2.179 -0.494 -1.122 H041 KS8 32 KS8 H051 H3 H 0 0 N N N 19.832 -61.948 -21.471 3.486 1.594 0.681 H051 KS8 33 KS8 H052 H4 H 0 0 N N N 19.263 -62.869 -20.038 2.965 -0.032 1.184 H052 KS8 34 KS8 H062 H5 H 0 0 N N N 21.967 -63.633 -20.194 4.525 -1.039 -0.459 H062 KS8 35 KS8 H061 H6 H 0 0 N N N 21.317 -62.352 -19.115 5.046 0.587 -0.962 H061 KS8 36 KS8 H072 H7 H 0 0 N N N 21.806 -60.647 -20.846 5.832 1.049 1.344 H072 KS8 37 KS8 H071 H8 H 0 0 N N N 22.455 -61.928 -21.925 5.312 -0.577 1.847 H071 KS8 38 KS8 H091 H9 H 0 0 N N N 23.082 -60.057 -18.727 7.753 1.344 -0.111 H091 KS8 39 KS8 H101 H10 H 0 0 N N N 25.302 -59.819 -17.676 9.898 0.417 -0.888 H101 KS8 40 KS8 H111 H11 H 0 0 N N N 27.243 -61.106 -18.560 10.347 -1.995 -0.674 H111 KS8 41 KS8 H121 H12 H 0 0 N N N 26.950 -62.609 -20.474 8.651 -3.480 0.318 H121 KS8 42 KS8 H131 H13 H 0 0 N N N 24.722 -62.849 -21.537 6.510 -2.551 1.104 H131 KS8 43 KS8 H142 H14 H 0 0 N N N 17.108 -66.241 -23.432 -0.655 0.318 -1.973 H142 KS8 44 KS8 H141 H15 H 0 0 N N N 18.777 -66.646 -22.905 0.031 1.897 -2.427 H141 KS8 45 KS8 H182 H16 H 0 0 N N N 16.369 -69.249 -22.584 -1.924 -0.652 -0.605 H182 KS8 46 KS8 H181 H17 H 0 0 N N N 15.734 -67.683 -23.193 -3.119 -0.530 -1.932 H181 KS8 47 KS8 H191 H18 H 0 0 N N N 14.167 -69.857 -22.148 -3.636 -0.582 1.092 H191 KS8 48 KS8 H201 H19 H 0 0 N N N 13.697 -67.717 -20.097 -5.630 0.394 -1.031 H201 KS8 49 KS8 H202 H20 H 0 0 N N N 13.911 -69.486 -19.866 -5.610 0.753 0.727 H202 KS8 50 KS8 H211 H21 H 0 0 N N N 15.701 -67.675 -19.149 -4.504 2.436 -1.191 H211 KS8 51 KS8 H251 H22 H 0 0 N N N 13.451 -66.914 -22.295 -5.024 -1.870 -1.319 H251 KS8 52 KS8 H262 H23 H 0 0 N N N 14.415 -68.018 -24.390 -2.759 -2.795 -0.914 H262 KS8 53 KS8 H261 H24 H 0 0 N N N 12.796 -67.255 -24.542 -3.176 -3.067 0.795 H261 KS8 54 KS8 H271 H25 H 0 0 N N N 13.392 -70.241 -24.281 -4.594 -4.315 -1.603 H271 KS8 55 KS8 H272 H26 H 0 0 N N N 12.840 -69.375 -25.754 -3.444 -5.147 -0.528 H272 KS8 56 KS8 H281 H27 H 0 0 N N N 10.744 -68.749 -24.606 -5.786 -5.635 0.125 H281 KS8 57 KS8 H282 H28 H 0 0 N N N 10.966 -70.531 -24.622 -4.944 -4.725 1.402 H282 KS8 58 KS8 H292 H29 H 0 0 N N N 10.222 -69.692 -22.388 -6.792 -3.528 -0.712 H292 KS8 59 KS8 H291 H30 H 0 0 N N N 11.836 -70.477 -22.321 -7.208 -3.800 0.997 H291 KS8 60 KS8 H302 H31 H 0 0 N N N 11.193 -67.495 -22.286 -5.374 -2.281 1.686 H302 KS8 61 KS8 H301 H32 H 0 0 N N N 11.915 -68.484 -20.971 -6.523 -1.448 0.611 H301 KS8 62 KS8 H1 H33 H 0 1 N N N 16.811 -62.957 -22.174 -0.049 -0.640 0.626 H1 KS8 63 KS8 H2 H34 H 0 1 N N N 17.076 -70.729 -18.429 -4.684 3.928 2.074 H2 KS8 64 # # 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 KS8 C27 C28 SING N N 1 KS8 C27 C26 SING N N 2 KS8 C28 C29 SING N N 3 KS8 C26 C25 SING N N 4 KS8 O03 P02 DOUB N N 5 KS8 C29 C30 SING N N 6 KS8 C14 P02 SING N N 7 KS8 C14 C15 SING N N 8 KS8 C25 C30 SING N N 9 KS8 C25 C19 SING N N 10 KS8 P02 C04 SING N N 11 KS8 P02 O01 SING N N 12 KS8 C18 C19 SING N N 13 KS8 C18 N17 SING N N 14 KS8 C19 C20 SING N N 15 KS8 C04 C05 SING N N 16 KS8 C15 N17 SING N N 17 KS8 C15 O16 DOUB N N 18 KS8 N17 C21 SING N N 19 KS8 C07 C08 SING N N 20 KS8 C07 C06 SING N N 21 KS8 C05 C06 SING N N 22 KS8 C13 C08 DOUB Y N 23 KS8 C13 C12 SING Y N 24 KS8 O23 C22 DOUB N N 25 KS8 C20 C21 SING N N 26 KS8 C08 C09 SING Y N 27 KS8 C12 C11 DOUB Y N 28 KS8 C21 C22 SING N N 29 KS8 C22 O24 SING N N 30 KS8 C09 C10 DOUB Y N 31 KS8 C11 C10 SING Y N 32 KS8 C04 H042 SING N N 33 KS8 C04 H041 SING N N 34 KS8 C05 H051 SING N N 35 KS8 C05 H052 SING N N 36 KS8 C06 H062 SING N N 37 KS8 C06 H061 SING N N 38 KS8 C07 H072 SING N N 39 KS8 C07 H071 SING N N 40 KS8 C09 H091 SING N N 41 KS8 C10 H101 SING N N 42 KS8 C11 H111 SING N N 43 KS8 C12 H121 SING N N 44 KS8 C13 H131 SING N N 45 KS8 C14 H142 SING N N 46 KS8 C14 H141 SING N N 47 KS8 C18 H182 SING N N 48 KS8 C18 H181 SING N N 49 KS8 C19 H191 SING N N 50 KS8 C20 H201 SING N N 51 KS8 C20 H202 SING N N 52 KS8 C21 H211 SING N N 53 KS8 C25 H251 SING N N 54 KS8 C26 H262 SING N N 55 KS8 C26 H261 SING N N 56 KS8 C27 H271 SING N N 57 KS8 C27 H272 SING N N 58 KS8 C28 H281 SING N N 59 KS8 C28 H282 SING N N 60 KS8 C29 H292 SING N N 61 KS8 C29 H291 SING N N 62 KS8 C30 H302 SING N N 63 KS8 C30 H301 SING N N 64 KS8 O01 H1 SING N N 65 KS8 O24 H2 SING N N 66 # # 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 KS8 InChI InChI 1.03 "InChI=1S/C23H34NO5P/c25-22(17-30(28,29)14-8-7-11-18-9-3-1-4-10-18)24-16-20(15-21(24)23(26)27)19-12-5-2-6-13-19/h1,3-4,9-10,19-21H,2,5-8,11-17H2,(H,26,27)(H,28,29)/t20-,21+/m1/s1" KS8 InChIKey InChI 1.03 WOIWWYDXDVSWAZ-RTWAWAEBSA-N KS8 SMILES_CANONICAL CACTVS 3.385 "OC(=O)[C@@H]1C[C@H](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCCC3" KS8 SMILES CACTVS 3.385 "OC(=O)[CH]1C[CH](CN1C(=O)C[P](O)(=O)CCCCc2ccccc2)C3CCCCC3" KS8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCCP(=O)(CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3)O" KS8 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCCP(=O)(CC(=O)N2CC(CC2C(=O)O)C3CCCCC3)O" # _pdbx_chem_comp_identifier.comp_id KS8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S},4~{S})-4-cyclohexyl-1-[2-[oxidanyl(4-phenylbutyl)phosphoryl]ethanoyl]pyrrolidine-2-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KS8 "Create component" 2019-06-19 EBI KS8 "Initial release" 2019-11-13 RCSB ##