data_A1BC5
# 
_chem_comp.id                                    A1BC5 
_chem_comp.name                                  "L-seryl-N-[(2S)-2-amino-2-carboxyethyl]glycinamide" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C8 H16 N4 O5" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-11 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        248.236 
_chem_comp.one_letter_code                       S 
_chem_comp.three_letter_code                     A1BC5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9DXB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BC5 C10 C1  C 0 1 N N N N N N 1.505  19.666 15.939 3.221  -0.662 0.188  C10 A1BC5 1  
A1BC5 C13 C2  C 0 1 N N N N N N 3.148  21.539 16.327 4.776  0.956  -0.868 C13 A1BC5 2  
A1BC5 C02 C3  C 0 1 N N N N N N -0.960 19.821 15.800 0.798  -0.895 0.073  C02 A1BC5 3  
A1BC5 C03 C4  C 0 1 N N N N N N -1.749 20.993 15.284 -0.421 -0.025 0.233  C03 A1BC5 4  
A1BC5 CB  C5  C 0 1 N N N N N N -1.958 23.411 14.831 -2.837 0.292  0.240  CB  A1BC5 5  
A1BC5 CA  C6  C 0 1 N N S N Y N -1.085 24.663 14.805 -4.096 -0.549 0.021  CA  A1BC5 6  
A1BC5 C   C7  C 0 1 N N N N Y Y -1.710 25.635 13.813 -5.310 0.344  0.059  C   A1BC5 7  
A1BC5 C12 C8  C 0 1 N N S N N N 2.836  20.057 16.565 4.462  0.167  0.404  C12 A1BC5 8  
A1BC5 N01 N1  N 0 1 N N N N N N -1.179 22.307 15.355 -1.651 -0.554 0.084  N01 A1BC5 9  
A1BC5 N   N2  N 0 1 N N N Y Y N -1.069 25.302 16.123 -4.019 -1.214 -1.287 N   A1BC5 10 
A1BC5 N09 N3  N 0 1 N N N N N N 0.291  20.265 16.394 2.004  -0.090 0.283  N09 A1BC5 11 
A1BC5 N15 N4  N 0 1 N N N N N N 3.861  19.205 15.998 5.591  -0.717 0.724  N15 A1BC5 12 
A1BC5 O   O1  O 0 1 N N N N Y Y -2.036 25.268 12.736 -5.826 0.707  -0.971 O   A1BC5 13 
A1BC5 O11 O2  O 0 1 N N N N N N 1.448  18.864 15.065 3.318  -1.842 -0.075 O11 A1BC5 14 
A1BC5 O14 O3  O 0 1 N N N N N N -2.827 20.831 14.819 -0.296 1.153  0.497  O14 A1BC5 15 
A1BC5 O16 O4  O 0 1 N N N N N N 3.512  21.739 14.972 5.881  1.828  -0.627 O16 A1BC5 16 
A1BC5 H1  H1  H 0 1 N N N N N N 3.979  21.847 16.978 5.027  0.264  -1.672 H1  A1BC5 17 
A1BC5 H19 H2  H 0 1 N N N N N N 2.258  22.142 16.559 3.904  1.544  -1.155 H2  A1BC5 18 
A1BC5 H3  H3  H 0 1 N N N N N N -1.554 19.293 16.561 0.768  -1.702 0.805  H3  A1BC5 19 
A1BC5 H4  H4  H 0 1 N N N N N N -0.741 19.138 14.966 0.814  -1.317 -0.932 H4  A1BC5 20 
A1BC5 HB3 H5  H 0 1 N N N N N N -2.833 23.584 15.475 -2.807 1.099  -0.493 H5  A1BC5 21 
A1BC5 HB2 H6  H 0 1 N N N N N N -2.295 23.174 13.811 -2.852 0.714  1.245  H6  A1BC5 22 
A1BC5 HA  H7  H 0 1 N N N N N N -0.065 24.403 14.485 -4.173 -1.300 0.807  H7  A1BC5 23 
A1BC5 H9  H9  H 0 1 N N N N N N 2.775  19.886 17.650 4.297  0.859  1.230  H9  A1BC5 24 
A1BC5 H10 H10 H 0 1 N N N N N N -0.274 22.457 15.753 -1.752 -1.496 -0.127 H10 A1BC5 25 
A1BC5 H   H11 H 0 1 N N N Y Y N -0.662 24.679 16.791 -3.948 -0.538 -2.033 H11 A1BC5 26 
A1BC5 H2  H12 H 0 1 N N N Y Y N -0.530 26.143 16.079 -3.251 -1.867 -1.315 H12 A1BC5 27 
A1BC5 H14 H14 H 0 1 N N N N N N 0.301  20.971 17.102 1.927  0.854  0.489  H14 A1BC5 28 
A1BC5 H15 H15 H 0 1 N N N N N N 4.748  19.442 16.394 5.764  -1.369 -0.027 H15 A1BC5 29 
A1BC5 H16 H16 H 0 1 N N N N N N 3.650  18.249 16.202 6.419  -0.182 0.936  H16 A1BC5 30 
A1BC5 H18 H18 H 0 1 N N N N N N 3.705  22.658 14.828 6.136  2.361  -1.393 H18 A1BC5 31 
A1BC5 OXT OXT O 0 1 N Y N N Y Y ?      ?      ?      -5.817 0.736  1.239  OXT A1BC5 32 
A1BC5 HXT H8  H 0 1 N N N N Y Y ?      ?      ?      -6.596 1.309  1.213  H8  A1BC5 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 
A1BC5 O   C   DOUB N N 1  
A1BC5 C   CA  SING N N 2  
A1BC5 CA  CB  SING N N 3  
A1BC5 CA  N   SING N N 4  
A1BC5 O14 C03 DOUB N N 5  
A1BC5 CB  N01 SING N N 6  
A1BC5 O16 C13 SING N N 7  
A1BC5 O11 C10 DOUB N N 8  
A1BC5 C03 N01 SING N N 9  
A1BC5 C03 C02 SING N N 10 
A1BC5 C02 N09 SING N N 11 
A1BC5 C10 N09 SING N N 12 
A1BC5 C10 C12 SING N N 13 
A1BC5 N15 C12 SING N N 14 
A1BC5 C13 C12 SING N N 15 
A1BC5 C13 H1  SING N N 16 
A1BC5 C13 H19 SING N N 17 
A1BC5 C02 H3  SING N N 18 
A1BC5 C02 H4  SING N N 19 
A1BC5 CB  HB3 SING N N 20 
A1BC5 CB  HB2 SING N N 21 
A1BC5 CA  HA  SING N N 22 
A1BC5 C12 H9  SING N N 23 
A1BC5 N01 H10 SING N N 24 
A1BC5 N   H   SING N N 25 
A1BC5 N   H2  SING N N 26 
A1BC5 N09 H14 SING N N 27 
A1BC5 N15 H15 SING N N 28 
A1BC5 N15 H16 SING N N 29 
A1BC5 O16 H18 SING N N 30 
A1BC5 C   OXT SING N N 31 
A1BC5 OXT HXT SING N N 32 
# 
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 
A1BC5 SMILES           ACDLabs              14.52   "O=C(NCC(=O)NCC(N)C(=O)O)C(N)CO"                                                                                             
A1BC5 InChI            InChI                1.06    "InChI=1S/C8H16N4O5/c9-4(8(16)17)1-11-6(14)2-12-7(15)5(10)3-13/h4-5,13H,1-3,9-10H2,(H,11,14)(H,12,15)(H,16,17)/t4-,5-/m0/s1" 
A1BC5 InChIKey         InChI                1.06    AIZJRGKGNVWXDI-WHFBIAKZSA-N                                                                                                  
A1BC5 SMILES_CANONICAL CACTVS               3.385   "N[C@@H](CNC(=O)CNC(=O)[C@@H](N)CO)C(O)=O"                                                                                   
A1BC5 SMILES           CACTVS               3.385   "N[CH](CNC(=O)CNC(=O)[CH](N)CO)C(O)=O"                                                                                       
A1BC5 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C([C@@H](C(=O)O)N)NC(=O)CNC(=O)[C@H](CO)N"                                                                                  
A1BC5 SMILES           "OpenEye OEToolkits" 3.1.0.0 "C(C(C(=O)O)N)NC(=O)CNC(=O)C(CO)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 
A1BC5 "SYSTEMATIC NAME" ACDLabs              14.52   "L-seryl-N-[(2S)-2-amino-2-carboxyethyl]glycinamide"                                               
A1BC5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-azanyl-3-[2-[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]ethanoylamino]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 
A1BC5 "Create component" 2024-10-11 RCSB 
A1BC5 "Initial release"  2025-06-04 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BC5 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_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      ? 
# 
