data_A1EIC
# 
_chem_comp.id                                    A1EIC 
_chem_comp.name                                  O-Methylcarbamoyl-L-Serine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H10 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-23 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        162.144 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EIC 
_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        9L2B 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              Y 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1EIC N   N1  N 0 1 N N N Y Y N 34.271 -0.320 6.435 1.565  1.851  -0.105 N   A1EIC 1  
A1EIC CA  C1  C 0 1 N N S N Y N 35.691 -0.016 6.668 1.522  0.489  0.444  CA  A1EIC 2  
A1EIC C   C2  C 0 1 N N N N Y Y 36.367 0.686  5.504 2.772  -0.253 0.045  C   A1EIC 3  
A1EIC O   O1  O 0 1 N N N N Y Y 37.402 1.336  5.729 3.429  0.131  -0.893 O   A1EIC 4  
A1EIC CB  C3  C 0 1 N N N N N N 36.448 -1.315 7.002 0.296  -0.244 -0.106 CB  A1EIC 5  
A1EIC OG  O2  O 0 1 N N N N N N 36.314 -2.256 5.920 -0.911 0.402  0.375  OG  A1EIC 6  
A1EIC N1  N2  N 0 1 N N N N N N 35.418 -4.262 5.090 -3.244 0.428  0.391  N1  A1EIC 7  
A1EIC C1  C4  C 0 1 N N N N N N 35.343 -3.243 5.926 -2.086 -0.124 -0.020 C1  A1EIC 8  
A1EIC C2  C5  C 0 1 N N N N N N 36.530 -4.435 4.183 -4.522 -0.144 -0.039 C2  A1EIC 9  
A1EIC O1  O3  O 0 1 N N N N N N 34.454 -3.178 6.771 -2.101 -1.097 -0.748 O1  A1EIC 10 
A1EIC OXT O4  O 0 1 N Y N N Y Y 35.815 0.621  4.294 3.155  -1.340 0.733  O2  A1EIC 11 
A1EIC H   H1  H 0 1 N N N Y Y N 33.892 -0.779 7.238 1.623  1.833  -1.112 H1  A1EIC 12 
A1EIC H2  H2  H 0 1 N Y N Y Y N 33.771 0.530  6.270 0.768  2.389  0.201  H2  A1EIC 13 
A1EIC HA  H4  H 0 1 N N N N Y N 35.764 0.644  7.545 1.459  0.537  1.531  H4  A1EIC 14 
A1EIC HB2 H5  H 0 1 N N N N N N 36.031 -1.754 7.920 0.314  -0.215 -1.196 H5  A1EIC 15 
A1EIC HB3 H6  H 0 1 N N N N N N 37.513 -1.087 7.156 0.312  -1.281 0.229  H6  A1EIC 16 
A1EIC H7  H7  H 0 1 N N N N N N 34.680 -4.937 5.084 -3.232 1.205  0.972  H7  A1EIC 17 
A1EIC H8  H8  H 0 1 N N N N N N 36.379 -5.347 3.587 -4.587 -0.112 -1.127 H8  A1EIC 18 
A1EIC H9  H9  H 0 1 N N N N N N 36.595 -3.565 3.513 -4.589 -1.178 0.299  H9  A1EIC 19 
A1EIC H10 H10 H 0 1 N N N N N N 37.463 -4.524 4.759 -5.341 0.432  0.391  H10 A1EIC 20 
A1EIC HXT H11 H 0 1 N Y N N Y Y 36.331 1.132  3.682 3.963  -1.782 0.440  H11 A1EIC 21 
# 
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 
A1EIC C2  N1  SING N N 1  
A1EIC N1  C1  SING N N 2  
A1EIC C   O   DOUB N N 3  
A1EIC C   CA  SING N N 4  
A1EIC OG  C1  SING N N 5  
A1EIC OG  CB  SING N N 6  
A1EIC C1  O1  DOUB N N 7  
A1EIC N   CA  SING N N 8  
A1EIC CA  CB  SING N N 9  
A1EIC C   OXT SING N N 10 
A1EIC N   H   SING N N 11 
A1EIC N   H2  SING N N 12 
A1EIC CA  HA  SING N N 13 
A1EIC CB  HB2 SING N N 14 
A1EIC CB  HB3 SING N N 15 
A1EIC N1  H7  SING N N 16 
A1EIC C2  H8  SING N N 17 
A1EIC C2  H9  SING N N 18 
A1EIC C2  H10 SING N N 19 
A1EIC OXT HXT SING N N 20 
# 
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 
A1EIC InChI            InChI                1.06  "InChI=1S/C5H10N2O4/c1-7-5(10)11-2-3(6)4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1" 
A1EIC InChIKey         InChI                1.06  DUQBRSJOTVCYIT-VKHMYHEASA-N                                                           
A1EIC SMILES_CANONICAL CACTVS               3.385 "CNC(=O)OC[C@H](N)C(O)=O"                                                             
A1EIC SMILES           CACTVS               3.385 "CNC(=O)OC[CH](N)C(O)=O"                                                              
A1EIC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)OC[C@@H](C(=O)O)N"                                                            
A1EIC SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)OCC(C(=O)O)N"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1EIC 
_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})-2-azanyl-3-(methylcarbamoyloxy)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 
A1EIC "Create component" 2024-12-24 PDBC 
A1EIC "Initial release"  2025-10-29 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1EIC 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               N-methylcarbamoylation 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
