data_SEM # _chem_comp.id SEM _chem_comp.name O-benzyl-L-serine _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C10 H13 N O3" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms "(2S)-2-azanyl-3-phenylmethoxy-propanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 195.215 _chem_comp.one_letter_code S _chem_comp.three_letter_code SEM _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 1THE _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 SEM C C2 C 0 1 N N N Y N Y 10.547 60.124 62.465 3.849 0.147 -0.126 C SEM 1 SEM O O2 O 0 1 N N N Y N Y 10.805 60.046 63.664 4.549 -0.748 0.285 O SEM 2 SEM CA C3 C 0 1 N N S Y N N 11.478 59.508 61.426 2.436 -0.141 -0.564 CA SEM 3 SEM N N3 N 0 1 N N N Y Y N 10.781 59.452 60.104 2.296 -1.575 -0.853 N SEM 4 SEM CB C4 C 0 1 N N N N N N 12.743 60.348 61.332 1.467 0.251 0.553 CB SEM 5 SEM OG "O'" O 0 1 N N N N N N 12.420 61.738 61.369 0.123 0.087 0.096 OG SEM 6 SEM "C'" "C'" C 0 1 N N N N N N 13.197 62.495 60.438 -0.868 0.429 1.068 "C'" SEM 7 SEM "C1'" "C1'" C 0 1 Y N N N N N 12.678 63.888 60.629 -2.240 0.219 0.482 "C1'" SEM 8 SEM "C2'" "C2'" C 0 1 Y N N N N N 11.323 64.154 60.522 -2.868 -1.005 0.612 "C2'" SEM 9 SEM "C3'" "C3'" C 0 1 Y N N N N N 10.819 65.417 60.730 -4.127 -1.197 0.074 "C3'" SEM 10 SEM "C4'" "C4'" C 0 1 Y N N N N N 11.681 66.451 61.043 -4.758 -0.164 -0.593 "C4'" SEM 11 SEM "C5'" "C5'" C 0 1 Y N N N N N 13.052 66.203 61.141 -4.131 1.061 -0.722 "C5'" SEM 12 SEM "C6'" "C6'" C 0 1 Y N N N N N 13.536 64.926 60.937 -2.874 1.254 -0.180 "C6'" SEM 13 SEM OXT OXT O 0 1 N Y N Y N Y 9.418 61.027 62.005 4.331 1.398 -0.194 OXT SEM 14 SEM HXT HXT H 0 1 N Y N Y N Y 9.023 61.450 62.758 5.242 1.534 0.098 HXT SEM 15 SEM HA H3 H 0 1 N N N Y N N 11.751 58.484 61.721 2.209 0.434 -1.461 HA SEM 16 SEM H HN31 H 0 1 N N N Y Y N 11.391 59.048 59.422 2.501 -2.130 -0.036 H SEM 17 SEM H2 HN32 H 0 1 N Y N Y Y N 9.956 58.893 60.186 1.375 -1.783 -1.210 H2 SEM 18 SEM HB2 H41 H 0 1 N N N N N N 13.401 60.107 62.180 1.635 -0.386 1.421 HB2 SEM 19 SEM HB3 H42 H 0 1 N N N N N N 13.258 60.122 60.387 1.632 1.292 0.828 HB3 SEM 20 SEM "H'1" "H'1" H 0 1 N N N N N N 14.273 62.427 60.655 -0.747 -0.205 1.947 "H'1" SEM 21 SEM "H'2" "H'2" H 0 1 N N N N N N 13.053 62.144 59.406 -0.750 1.474 1.354 "H'2" SEM 22 SEM "H2'" "H2'" H 0 1 N N N N N N 10.646 63.351 60.269 -2.374 -1.812 1.133 "H2'" SEM 23 SEM "H3'" "H3'" H 0 1 N N N N N N 9.758 65.599 60.649 -4.617 -2.155 0.175 "H3'" SEM 24 SEM "H4'" "H4'" H 0 1 N N N N N N 11.296 67.446 61.211 -5.742 -0.315 -1.013 "H4'" SEM 25 SEM "H5'" "H5'" H 0 1 N N N N N N 13.732 67.008 61.376 -4.625 1.868 -1.243 "H5'" SEM 26 SEM "H6'" "H6'" H 0 1 N N N N N N 14.596 64.737 61.019 -2.386 2.212 -0.278 "H6'" SEM 27 # 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 SEM OXT C SING N N 1 SEM OXT HXT SING N N 2 SEM C O DOUB N N 3 SEM C CA SING N N 4 SEM CA N SING N N 5 SEM CA CB SING N N 6 SEM CA HA SING N N 7 SEM N H SING N N 8 SEM N H2 SING N N 9 SEM CB OG SING N N 10 SEM CB HB2 SING N N 11 SEM CB HB3 SING N N 12 SEM OG "C'" SING N N 13 SEM "C'" "C1'" SING N N 14 SEM "C'" "H'1" SING N N 15 SEM "C'" "H'2" SING N N 16 SEM "C1'" "C2'" DOUB Y N 17 SEM "C1'" "C6'" SING Y N 18 SEM "C2'" "C3'" SING Y N 19 SEM "C2'" "H2'" SING N N 20 SEM "C3'" "C4'" DOUB Y N 21 SEM "C3'" "H3'" SING N N 22 SEM "C4'" "C5'" SING Y N 23 SEM "C4'" "H4'" SING N N 24 SEM "C5'" "C6'" DOUB Y N 25 SEM "C5'" "H5'" SING N N 26 SEM "C6'" "H6'" SING N N 27 # 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 SEM SMILES ACDLabs 12.01 "O=C(O)C(N)COCc1ccccc1" SEM SMILES_CANONICAL CACTVS 3.370 "N[C@@H](COCc1ccccc1)C(O)=O" SEM SMILES CACTVS 3.370 "N[CH](COCc1ccccc1)C(O)=O" SEM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COC[C@@H](C(=O)O)N" SEM SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)COCC(C(=O)O)N" SEM InChI InChI 1.03 "InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1" SEM InChIKey InChI 1.03 IDGQXGPQOGUGIX-VIFPVBQESA-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 SEM "SYSTEMATIC NAME" ACDLabs 12.01 O-benzyl-L-serine SEM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanyl-3-phenylmethoxy-propanoic 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 SEM "Create component" 1999-07-08 RCSB SEM "Other modification" 2011-01-14 RCSB SEM "Modify descriptor" 2011-06-04 RCSB SEM "Modify synonyms" 2020-06-05 PDBE SEM "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SEM _pdbx_chem_comp_synonyms.name "(2S)-2-azanyl-3-phenylmethoxy-propanoic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #