data_A1D8S
# 
_chem_comp.id                                    A1D8S 
_chem_comp.name                                  "(2~{S},4~{S})-4-[(2~{S})-2-azanyl-3-azanylidene-propyl]-5-oxidanylidene-pyrrolidine-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H13 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-06 
_chem_comp.pdbx_modified_date                    2025-10-06 
_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                        199.207 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8S 
_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        8ZQ8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1D8S C19 C19 C 0 1 N N N N N N 5.894 3.378  20.944 3.312  0.328  0.234  C19 A1D8S 1  
A1D8S O4  O4  O 0 1 N N N N N N 5.125 4.116  21.586 3.429  -0.183 1.322  O4  A1D8S 2  
A1D8S C20 C20 C 0 1 N N S N N N 5.316 2.305  20.024 2.150  -0.043 -0.652 C20 A1D8S 3  
A1D8S N4  N4  N 0 1 N N N N N N 5.662 2.445  18.609 1.526  -1.283 -0.178 N4  A1D8S 4  
A1D8S C21 C21 C 0 1 N N N N N N 6.458 1.477  18.146 0.185  -1.188 -0.185 C21 A1D8S 5  
A1D8S C22 C22 C 0 1 N N S N N N 6.303 0.286  19.079 -0.237 0.179  -0.675 C22 A1D8S 6  
A1D8S C23 C23 C 0 1 N N N N N N 5.869 0.913  20.398 1.046  1.034  -0.566 C23 A1D8S 7  
A1D8S C24 C24 C 0 1 N N N N N N 7.296 -0.823 18.810 -1.340 0.752  0.218  C24 A1D8S 8  
A1D8S C25 C25 C 0 1 N N S N N N 7.655 -1.828 19.912 -2.607 -0.093 0.069  C25 A1D8S 9  
A1D8S C26 C26 C 0 1 N N N N N N 7.688 -3.221 19.316 -3.652 0.395  1.038  C26 A1D8S 10 
A1D8S N5  N5  N 0 1 N N N N N N 8.968 -1.474 20.422 -3.117 0.028  -1.304 N5  A1D8S 11 
A1D8S O6  O6  O 0 1 N N N N N N 7.071 1.467  17.083 -0.576 -2.071 0.151  O6  A1D8S 12 
A1D8S N6  N6  N 0 1 N N N N N N 6.779 -4.111 19.642 -4.776 0.826  0.604  N6  A1D8S 13 
A1D8S H24 H24 H 0 1 N N N N N N 4.222 2.291  20.138 2.485  -0.158 -1.683 H24 A1D8S 14 
A1D8S H25 H25 H 0 1 N N N N N N 5.332 3.198  18.040 2.017  -2.070 0.105  H25 A1D8S 15 
A1D8S H26 H26 H 0 1 N N N N N N 5.363 -0.160 18.722 -0.573 0.127  -1.711 H26 A1D8S 16 
A1D8S H27 H27 H 0 1 N N N N N N 5.088 0.304  20.876 1.086  1.558  0.389  H27 A1D8S 17 
A1D8S H28 H28 H 0 1 N N N N N N 6.727 1.010  21.080 1.120  1.736  -1.397 H28 A1D8S 18 
A1D8S H29 H29 H 0 1 N N N N N N 6.896 -1.407 17.968 -1.011 0.733  1.257  H29 A1D8S 19 
A1D8S H30 H30 H 0 1 N N N N N N 8.236 -0.338 18.506 -1.551 1.779  -0.078 H30 A1D8S 20 
A1D8S H31 H31 H 0 1 N N N N N N 6.901 -1.782 20.712 -2.375 -1.137 0.279  H31 A1D8S 21 
A1D8S H32 H32 H 0 1 N N N N N N 8.467 -3.484 18.616 -3.453 0.381  2.099  H32 A1D8S 22 
A1D8S H33 H33 H 0 1 N N N N N N 9.229 -2.114 21.144 -3.917 -0.570 -1.446 H33 A1D8S 23 
A1D8S H34 H34 H 0 1 N N N N N N 6.924 -4.983 19.174 -5.449 1.140  1.228  H34 A1D8S 24 
A1D8S H2  H2  H 0 1 N Y N N N N 9.637 -1.518 19.680 -3.339 0.988  -1.523 H2  A1D8S 25 
A1D8S OXT OXT O 0 1 N Y N N N N 7.230 3.407  21.071 4.213  1.231  -0.184 OXT A1D8S 26 
A1D8S HXT HXT H 0 1 N Y N N N N 7.473 4.064  21.712 4.938  1.440  0.421  HXT A1D8S 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 
A1D8S O6  C21 DOUB N N 1  
A1D8S C21 N4  SING N N 2  
A1D8S C21 C22 SING N N 3  
A1D8S N4  C20 SING N N 4  
A1D8S C24 C22 SING N N 5  
A1D8S C24 C25 SING N N 6  
A1D8S C22 C23 SING N N 7  
A1D8S C26 N6  DOUB N N 8  
A1D8S C26 C25 SING N N 9  
A1D8S C25 N5  SING N N 10 
A1D8S C20 C23 SING N N 11 
A1D8S C20 C19 SING N N 12 
A1D8S C19 O4  DOUB N N 13 
A1D8S C20 H24 SING N N 14 
A1D8S N4  H25 SING N N 15 
A1D8S C22 H26 SING N N 16 
A1D8S C23 H27 SING N N 17 
A1D8S C23 H28 SING N N 18 
A1D8S C24 H29 SING N N 19 
A1D8S C24 H30 SING N N 20 
A1D8S C25 H31 SING N N 21 
A1D8S C26 H32 SING N N 22 
A1D8S N5  H33 SING N N 23 
A1D8S N6  H34 SING N N 24 
A1D8S N5  H2  SING N N 25 
A1D8S C19 OXT SING N N 26 
A1D8S OXT HXT 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 
A1D8S InChI            InChI                1.06  "InChI=1S/C8H13N3O3/c9-3-5(10)1-4-2-6(8(13)14)11-7(4)12/h3-6,9H,1-2,10H2,(H,11,12)(H,13,14)/b9-3-/t4-,5-,6-/m0/s1" 
A1D8S InChIKey         InChI                1.06  XOIOGZLOYQIXIP-BWWWCELDSA-N                                                                                        
A1D8S SMILES_CANONICAL CACTVS               3.385 "N[C@@H](C[C@H]1C[C@H](NC1=O)C(O)=O)C=N"                                                                           
A1D8S SMILES           CACTVS               3.385 "N[CH](C[CH]1C[CH](NC1=O)C(O)=O)C=N"                                                                               
A1D8S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C\[C@H](C[C@H]1C[C@H](NC1=O)C(=O)O)N"                                                                       
A1D8S SMILES           "OpenEye OEToolkits" 2.0.7 "C1C(C(=O)NC1C(=O)O)CC(C=N)N"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1D8S 
_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},4~{S})-4-[(2~{S})-2-azanyl-3-azanylidene-propyl]-5-oxidanylidene-pyrrolidine-2-carboxylic 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 
A1D8S "Create component" 2024-06-06 PDBC 
A1D8S "Initial release"  2025-06-11 RCSB 
A1D8S "Modify synonyms"  2025-10-06 PDBC 
# 
