data_YT4 # _chem_comp.id YT4 _chem_comp.name "methyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H15 N O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-03-20 _chem_comp.pdbx_modified_date 2019-03-15 _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 269.317 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YT4 _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 5ZJ1 _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 YT4 CAB C1 C 0 1 N N N 0.291 1.037 -15.810 5.667 2.064 -0.179 CAB YT4 1 YT4 OAA O1 O 0 1 N N N -1.084 0.790 -15.752 4.813 0.938 0.154 OAA YT4 2 YT4 C C2 C 0 1 N N N -1.450 -0.533 -15.591 3.502 1.070 -0.105 C YT4 3 YT4 O O2 O 0 1 N N N -0.644 -1.406 -15.552 3.083 2.092 -0.593 O YT4 4 YT4 CA C3 C 0 1 N N R -2.942 -0.800 -15.493 2.554 -0.057 0.214 CA YT4 5 YT4 CB C4 C 0 1 N N N -3.253 -1.917 -16.476 2.962 -1.305 -0.572 CB YT4 6 YT4 SG S1 S 0 1 N N N -4.982 -2.486 -16.434 1.821 -2.662 -0.188 SG YT4 7 YT4 N N1 N 0 1 N N N -3.679 0.388 -15.841 1.191 0.331 -0.159 N YT4 8 YT4 CAI C5 C 0 1 N N N -4.490 1.031 -14.845 0.136 -0.243 0.454 CAI YT4 9 YT4 OAJ O3 O 0 1 N N N -4.702 0.526 -13.785 0.315 -1.081 1.315 OAJ YT4 10 YT4 OAK O4 O 0 1 N N N -5.000 2.264 -15.227 -1.116 0.114 0.111 OAK YT4 11 YT4 CAL C6 C 0 1 N N N -5.622 3.016 -14.227 -2.204 -0.544 0.812 CAL YT4 12 YT4 CAM C7 C 0 1 Y N N -6.823 3.652 -14.917 -3.521 -0.022 0.299 CAM YT4 13 YT4 CAN C8 C 0 1 Y N N -6.629 4.439 -16.042 -4.106 1.081 0.894 CAN YT4 14 YT4 CAO C9 C 0 1 Y N N -7.717 5.009 -16.683 -5.311 1.563 0.420 CAO YT4 15 YT4 CAP C10 C 0 1 Y N N -8.995 4.788 -16.199 -5.932 0.944 -0.649 CAP YT4 16 YT4 CAR C11 C 0 1 Y N N -9.190 3.997 -15.078 -5.347 -0.158 -1.243 CAR YT4 17 YT4 CAQ C12 C 0 1 Y N N -8.103 3.424 -14.439 -4.142 -0.641 -0.769 CAQ YT4 18 YT4 H1 H1 H 0 1 N N N 0.465 2.115 -15.939 5.598 2.269 -1.247 H1 YT4 19 YT4 H2 H2 H 0 1 N N N 0.764 0.698 -14.877 5.345 2.942 0.380 H2 YT4 20 YT4 H3 H3 H 0 1 N N N 0.726 0.491 -16.660 6.699 1.826 0.080 H3 YT4 21 YT4 H4 H4 H 0 1 N N N -3.192 -1.127 -14.473 2.591 -0.272 1.282 H4 YT4 22 YT4 H5 H5 H 0 1 N N N -2.602 -2.773 -16.243 2.925 -1.090 -1.640 H5 YT4 23 YT4 H6 H6 H 0 1 N N N -3.033 -1.555 -17.491 3.976 -1.593 -0.294 H6 YT4 24 YT4 H7 H7 H 0 1 N N N -4.983 -3.416 -17.342 2.293 -3.675 -0.936 H7 YT4 25 YT4 H8 H8 H 0 1 N N N -3.626 0.761 -16.767 1.049 1.000 -0.846 H8 YT4 26 YT4 H9 H9 H 0 1 N N N -5.947 2.368 -13.399 -2.148 -1.620 0.641 H9 YT4 27 YT4 H10 H10 H 0 1 N N N -4.941 3.789 -13.842 -2.123 -0.342 1.880 H10 YT4 28 YT4 H11 H11 H 0 1 N N N -5.631 4.607 -16.418 -3.621 1.565 1.728 H11 YT4 29 YT4 H12 H12 H 0 1 N N N -7.568 5.624 -17.558 -5.768 2.424 0.885 H12 YT4 30 YT4 H13 H13 H 0 1 N N N -9.843 5.234 -16.697 -6.874 1.320 -1.018 H13 YT4 31 YT4 H14 H14 H 0 1 N N N -10.189 3.828 -14.703 -5.832 -0.642 -2.078 H14 YT4 32 YT4 H15 H15 H 0 1 N N N -8.253 2.801 -13.570 -3.683 -1.500 -1.237 H15 YT4 33 # # 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 YT4 CAO CAP DOUB Y N 1 YT4 CAO CAN SING Y N 2 YT4 CB SG SING N N 3 YT4 CB CA SING N N 4 YT4 CAP CAR SING Y N 5 YT4 CAN CAM DOUB Y N 6 YT4 N CA SING N N 7 YT4 N CAI SING N N 8 YT4 CAB OAA SING N N 9 YT4 OAA C SING N N 10 YT4 C O DOUB N N 11 YT4 C CA SING N N 12 YT4 OAK CAI SING N N 13 YT4 OAK CAL SING N N 14 YT4 CAR CAQ DOUB Y N 15 YT4 CAM CAQ SING Y N 16 YT4 CAM CAL SING N N 17 YT4 CAI OAJ DOUB N N 18 YT4 CAB H1 SING N N 19 YT4 CAB H2 SING N N 20 YT4 CAB H3 SING N N 21 YT4 CA H4 SING N N 22 YT4 CB H5 SING N N 23 YT4 CB H6 SING N N 24 YT4 SG H7 SING N N 25 YT4 N H8 SING N N 26 YT4 CAL H9 SING N N 27 YT4 CAL H10 SING N N 28 YT4 CAN H11 SING N N 29 YT4 CAO H12 SING N N 30 YT4 CAP H13 SING N N 31 YT4 CAR H14 SING N N 32 YT4 CAQ H15 SING N N 33 # # 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 YT4 InChI InChI 1.03 "InChI=1S/C12H15NO4S/c1-16-11(14)10(8-18)13-12(15)17-7-9-5-3-2-4-6-9/h2-6,10,18H,7-8H2,1H3,(H,13,15)/t10-/m0/s1" YT4 InChIKey InChI 1.03 FEADQZMKQOMOMD-JTQLQIEISA-N YT4 SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@H](CS)NC(=O)OCc1ccccc1" YT4 SMILES CACTVS 3.385 "COC(=O)[CH](CS)NC(=O)OCc1ccccc1" YT4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)[C@H](CS)NC(=O)OCc1ccccc1" YT4 SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)C(CS)NC(=O)OCc1ccccc1" # _pdbx_chem_comp_identifier.comp_id YT4 _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 "methyl (2~{R})-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YT4 "Create component" 2018-03-20 RCSB YT4 "Initial release" 2019-03-20 RCSB ##