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         ? 
# 
