data_ZED # _chem_comp.id ZED _chem_comp.name "L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-(PHENYLTHIO)-, 4S" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ZOFENOPRILAT _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-11-11 _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 325.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZED _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2EWB _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 ZED CZ1 CZ1 C 0 1 Y N N 70.892 50.934 21.691 -4.962 -1.238 0.857 CZ1 ZED 1 ZED CZ2 CZ2 C 0 1 Y N N 69.549 50.646 21.988 -3.750 -0.916 0.258 CZ2 ZED 2 ZED CZ3 CZ3 C 0 1 Y N N 69.240 49.454 22.675 -3.735 -0.370 -1.020 CZ3 ZED 3 ZED CZ4 CZ4 C 0 1 Y N N 70.263 48.546 23.064 -4.921 -0.161 -1.694 CZ4 ZED 4 ZED CZ5 CZ5 C 0 1 Y N N 71.615 48.842 22.762 -6.125 -0.482 -1.094 CZ5 ZED 5 ZED CZ6 CZ6 C 0 1 Y N N 71.933 50.041 22.075 -6.145 -1.019 0.180 CZ6 ZED 6 ZED CZ7 CZ7 C 0 1 N N S 66.240 49.921 19.600 0.249 1.557 -0.441 CZ7 ZED 7 ZED CZ8 CZ8 C 0 1 N N N 65.897 49.413 21.015 0.686 2.758 0.357 CZ8 ZED 8 ZED CZ9 CZ9 C 0 1 N N N 67.742 49.984 19.307 -1.159 1.113 0.007 CZ9 ZED 9 ZED CZA CZ10 C 0 1 N N S 68.106 51.410 19.700 -1.070 -0.436 -0.044 CZA ZED 10 ZED CZB CZ11 C 0 1 N N N 66.976 52.160 19.045 0.393 -0.678 0.401 CZB ZED 11 ZED CZC CZ12 C 0 1 N N N 62.668 53.286 19.320 3.232 -1.116 1.322 CZC ZED 12 ZED CZD CZ13 C 0 1 N N S 64.038 52.936 18.694 3.295 -0.821 -0.178 CZD ZED 13 ZED CZE CZ14 C 0 1 N N N 64.492 51.510 19.041 2.478 0.408 -0.483 CZE ZED 14 ZED CZF CZ15 C 0 1 N N N 64.002 53.211 17.185 4.749 -0.582 -0.591 CZF ZED 15 ZED OZ1 OZ1 O 0 1 N N N 66.182 48.254 21.331 -0.017 3.899 0.291 OZ1 ZED 16 ZED OZ2 OZ2 O 0 1 N N N 65.342 50.180 21.811 1.669 2.694 1.056 OZ2 ZED 17 ZED OZ3 OZ3 O 0 1 N N N 63.661 50.594 19.062 3.006 1.379 -0.981 OZ3 ZED 18 ZED NZ1 NZ1 N 0 1 N N N 65.804 51.301 19.330 1.160 0.427 -0.202 NZ1 ZED 19 ZED SZ1 SZ1 S 0 1 N N N 68.235 51.789 21.479 -2.238 -1.194 1.119 SZ1 ZED 20 ZED SZ2 SZ2 S 0 1 N N N 63.065 52.051 16.204 5.701 -2.109 -0.361 SZ2 ZED 21 ZED HZ1 HZ1 H 0 1 N N N 71.138 51.844 21.165 -4.979 -1.659 1.852 HZ1 ZED 22 ZED HZ3 HZ3 H 0 1 N N N 68.210 49.227 22.909 -2.795 -0.120 -1.489 HZ3 ZED 23 ZED HZ4 HZ4 H 0 1 N N N 70.010 47.635 23.587 -4.909 0.259 -2.689 HZ4 ZED 24 ZED HZ5 HZ5 H 0 1 N N N 72.399 48.159 23.053 -7.052 -0.312 -1.622 HZ5 ZED 25 ZED HZ6 HZ6 H 0 1 N N N 72.961 50.276 21.844 -7.087 -1.269 0.645 HZ6 ZED 26 ZED HZ7 HZ7 H 0 1 N N N 65.713 49.180 18.981 0.240 1.801 -1.503 HZ7 ZED 27 ZED HZ91 1HZ9 H 0 0 N N N 67.988 49.748 18.261 -1.919 1.478 -0.683 HZ91 ZED 28 ZED HZ92 2HZ9 H 0 0 N N N 68.303 49.244 19.896 -1.362 1.454 1.022 HZ92 ZED 29 ZED H100 H100 H 0 0 N N N 69.128 51.666 19.385 -1.236 -0.803 -1.057 H100 ZED 30 ZED H111 1H11 H 0 0 N N N 67.136 52.332 17.970 0.750 -1.637 0.026 H111 ZED 31 ZED H112 2H11 H 0 0 N N N 66.856 53.168 19.469 0.470 -0.643 1.488 H112 ZED 32 ZED H121 1H12 H 0 0 N N N 61.943 52.494 19.081 3.632 -0.267 1.876 H121 ZED 33 ZED H122 2H12 H 0 0 N N N 62.313 54.244 18.912 2.196 -1.286 1.616 H122 ZED 34 ZED H123 3H12 H 0 0 N N N 62.774 53.369 20.412 3.823 -2.005 1.542 H123 ZED 35 ZED H133 H133 H 0 0 N N N 64.805 53.589 19.135 2.895 -1.670 -0.732 H133 ZED 36 ZED H151 1H15 H 0 0 N N N 65.043 53.128 16.838 4.785 -0.285 -1.639 H151 ZED 37 ZED H152 2H15 H 0 0 N N N 63.549 54.203 17.042 5.176 0.208 0.026 H152 ZED 38 ZED HOZ1 HOZ1 H 0 0 N N N 65.911 48.094 22.227 0.263 4.670 0.803 HOZ1 ZED 39 ZED HSZ2 HSZ2 H 0 0 N N N 62.837 52.560 15.030 6.913 -1.692 -0.770 HSZ2 ZED 40 # # 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 ZED CZ1 CZ2 DOUB Y N 1 ZED CZ1 CZ6 SING Y N 2 ZED CZ1 HZ1 SING N N 3 ZED CZ2 CZ3 SING Y N 4 ZED CZ2 SZ1 SING N N 5 ZED CZ3 CZ4 DOUB Y N 6 ZED CZ3 HZ3 SING N N 7 ZED CZ4 CZ5 SING Y N 8 ZED CZ4 HZ4 SING N N 9 ZED CZ5 CZ6 DOUB Y N 10 ZED CZ5 HZ5 SING N N 11 ZED CZ6 HZ6 SING N N 12 ZED CZ7 CZ8 SING N N 13 ZED CZ7 CZ9 SING N N 14 ZED CZ7 NZ1 SING N N 15 ZED CZ7 HZ7 SING N N 16 ZED CZ8 OZ1 SING N N 17 ZED CZ8 OZ2 DOUB N N 18 ZED CZ9 CZA SING N N 19 ZED CZ9 HZ91 SING N N 20 ZED CZ9 HZ92 SING N N 21 ZED CZA CZB SING N N 22 ZED CZA SZ1 SING N N 23 ZED CZA H100 SING N N 24 ZED CZB NZ1 SING N N 25 ZED CZB H111 SING N N 26 ZED CZB H112 SING N N 27 ZED CZC CZD SING N N 28 ZED CZC H121 SING N N 29 ZED CZC H122 SING N N 30 ZED CZC H123 SING N N 31 ZED CZD CZE SING N N 32 ZED CZD CZF SING N N 33 ZED CZD H133 SING N N 34 ZED CZE OZ3 DOUB N N 35 ZED CZE NZ1 SING N N 36 ZED CZF SZ2 SING N N 37 ZED CZF H151 SING N N 38 ZED CZF H152 SING N N 39 ZED OZ1 HOZ1 SING N N 40 ZED SZ2 HSZ2 SING N N 41 # # 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 ZED SMILES ACDLabs 10.04 "O=C(N2C(C(=O)O)CC(Sc1ccccc1)C2)C(C)CS" ZED SMILES_CANONICAL CACTVS 3.341 "C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(O)=O)Sc2ccccc2" ZED SMILES CACTVS 3.341 "C[CH](CS)C(=O)N1C[CH](C[CH]1C(O)=O)Sc2ccccc2" ZED SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)Sc2ccccc2" ZED SMILES "OpenEye OEToolkits" 1.5.0 "CC(CS)C(=O)N1CC(CC1C(=O)O)Sc2ccccc2" ZED InChI InChI 1.03 "InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1" ZED InChIKey InChI 1.03 UQWLOWFDKAFKAP-WXHSDQCUSA-N # # 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 ZED "SYSTEMATIC NAME" ACDLabs 10.04 "(4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(phenylsulfanyl)-L-proline" ZED "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]-4-phenylsulfanyl-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 ZED "Create component" 2005-11-11 EBI ZED "Modify descriptor" 2011-06-04 RCSB ZED "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZED _pdbx_chem_comp_synonyms.name ZOFENOPRILAT _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##