data_A1ECN
# 
_chem_comp.id                                    A1ECN 
_chem_comp.name                                  "(3~{S})-1,2-diazinane-3-carboxylic acid" 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C5 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(S)-Hexahydropyridazine-3-carboxylic acid; S-Piperazic acid; (3S)-piperazate; (3S)-Pyridazin-3-carboxylate" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-29 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        130.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ECN 
_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        9JN6 
_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 
A1ECN OXT O1  O 0 1 N Y N N Y Y -33.602 9.985  40.669 -2.625 -0.764 -0.526 OXT A1ECN 1  
A1ECN C   C1  C 0 1 N N N N Y Y -32.362 10.188 40.519 -1.709 0.065  -0.002 C   A1ECN 2  
A1ECN O   O2  O 0 1 N N N N Y Y -31.495 9.308  40.537 -2.047 0.922  0.780  O   A1ECN 3  
A1ECN CA  C2  C 0 1 N N S N Y N -31.913 11.687 40.236 -0.259 -0.072 -0.390 CA  A1ECN 4  
A1ECN CB  C3  C 0 1 N N N N N N -30.936 12.226 41.178 0.378  -1.212 0.409  CB  A1ECN 5  
A1ECN CAC C4  C 0 1 N N N N N N -31.640 12.547 42.564 1.865  -1.305 0.051  CAC A1ECN 6  
A1ECN CAD C5  C 0 1 N N N N N N -33.081 12.434 42.731 2.532  0.046  0.323  CAD A1ECN 7  
A1ECN NAG N1  N 0 1 N N N N N N -33.837 12.566 41.484 1.852  1.089  -0.457 NAG A1ECN 8  
A1ECN N   N2  N 0 1 N N N Y Y N -33.107 12.538 40.287 0.448  1.183  -0.096 N   A1ECN 9  
A1ECN HXT H1  H 0 1 N Y N N Y Y -33.758 9.057  40.796 -3.542 -0.638 -0.248 HXT A1ECN 10 
A1ECN HA  H2  H 0 1 N N N N Y N -31.491 11.720 39.221 -0.186 -0.288 -1.456 HA  A1ECN 11 
A1ECN H3  H3  H 0 1 N N N N N N -30.137 11.487 41.338 0.272  -1.014 1.475  H3  A1ECN 12 
A1ECN H4  H4  H 0 1 N N N N N N -30.504 13.150 40.766 -0.116 -2.151 0.160  H4  A1ECN 13 
A1ECN H5  H5  H 0 1 N N N N N N -31.188 11.871 43.305 2.338  -2.075 0.661  H5  A1ECN 14 
A1ECN H6  H6  H 0 1 N N N N N N -31.380 13.587 42.810 1.970  -1.558 -1.004 H6  A1ECN 15 
A1ECN H7  H7  H 0 1 N N N N N N -33.412 13.224 43.422 2.459  0.280  1.385  H7  A1ECN 16 
A1ECN H1  H8  H 0 1 N N N N N N -33.302 11.449 43.167 3.581  -0.001 0.032  H1  A1ECN 17 
A1ECN H9  H9  H 0 1 N N N N N N -34.325 13.438 41.519 1.962  0.929  -1.447 H9  A1ECN 18 
A1ECN H   H10 H 0 1 N Y N Y Y N -32.815 13.475 40.093 0.007  1.963  -0.558 H   A1ECN 19 
# 
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 
A1ECN CA  N   SING N N 1  
A1ECN CA  C   SING N N 2  
A1ECN CA  CB  SING N N 3  
A1ECN N   NAG SING N N 4  
A1ECN C   O   DOUB N N 5  
A1ECN C   OXT SING N N 6  
A1ECN CB  CAC SING N N 7  
A1ECN NAG CAD SING N N 8  
A1ECN CAC CAD SING N N 9  
A1ECN OXT HXT SING N N 10 
A1ECN CA  HA  SING N N 11 
A1ECN CB  H3  SING N N 12 
A1ECN CB  H4  SING N N 13 
A1ECN CAC H5  SING N N 14 
A1ECN CAC H6  SING N N 15 
A1ECN CAD H7  SING N N 16 
A1ECN CAD H1  SING N N 17 
A1ECN NAG H9  SING N N 18 
A1ECN N   H   SING N N 19 
# 
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 
A1ECN InChI            InChI                1.06  "InChI=1S/C5H10N2O2/c8-5(9)4-2-1-3-6-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1" 
A1ECN InChIKey         InChI                1.06  BZIBRGSBQKLEDC-BYPYZUCNSA-N                                               
A1ECN SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H]1CCCNN1"                                                     
A1ECN SMILES           CACTVS               3.385 "OC(=O)[CH]1CCCNN1"                                                       
A1ECN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@H](NNC1)C(=O)O"                                                    
A1ECN SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(NNC1)C(=O)O"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1ECN 
_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        "(3~{S})-1,2-diazinane-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1ECN "(S)-Hexahydropyridazine-3-carboxylic acid" PUBCHEM ? 
2 A1ECN "S-Piperazic acid"                          PUBCHEM ? 
3 A1ECN "(3S)-piperazate"                           PUBCHEM ? 
4 A1ECN "(3S)-Pyridazin-3-carboxylate"              PUBCHEM ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ECN "Create component" 2024-09-29 PDBC 
A1ECN "Initial release"  2025-01-29 RCSB 
# 
