data_A1D9S
# 
_chem_comp.id                                    A1D9S 
_chem_comp.name                                  "3-carbamimidamidopropanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H9 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "beta-Guanidinopropionic acid; Guanidinopropionic acid; ompenaclid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-09 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        131.133 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D9S 
_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        ? 
_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 
A1D9S C1 C1 C 0 1 N N N N N N ? ? ? 2.452  -0.018 0.002  C1 A1D9S 1  
A1D9S N1 N1 N 0 1 N N N N N N ? ? ? -1.264 0.616  0.001  N1 A1D9S 2  
A1D9S O1 O1 O 0 1 N N N N N N ? ? ? 3.639  0.608  -0.003 O1 A1D9S 3  
A1D9S C2 C2 C 0 1 N N N N N N ? ? ? 1.176  0.784  0.002  C2 A1D9S 4  
A1D9S N2 N2 N 0 1 N N N N N N ? ? ? -2.529 -1.328 -0.001 N2 A1D9S 5  
A1D9S O2 O2 O 0 1 N N N N N N ? ? ? 2.405  -1.226 0.001  O2 A1D9S 6  
A1D9S C3 C3 C 0 1 N N N N N N ? ? ? -0.024 -0.165 0.001  C3 A1D9S 7  
A1D9S N3 N3 N 0 1 N N N N N N ? ? ? -3.643 0.707  -0.000 N3 A1D9S 8  
A1D9S C4 C4 C 0 1 N N N N N N ? ? ? -2.480 -0.026 -0.000 C4 A1D9S 9  
A1D9S H1 H1 H 0 1 N N N N N N ? ? ? -1.227 1.585  0.001  H1 A1D9S 10 
A1D9S H2 H2 H 0 1 N N N N N N ? ? ? 4.429  0.051  -0.007 H2 A1D9S 11 
A1D9S H3 H3 H 0 1 N N N N N N ? ? ? 1.142  1.412  0.892  H3 A1D9S 12 
A1D9S H4 H4 H 0 1 N N N N N N ? ? ? 1.143  1.413  -0.888 H4 A1D9S 13 
A1D9S H5 H5 H 0 1 N N N N N N ? ? ? -3.387 -1.781 -0.002 H5 A1D9S 14 
A1D9S H6 H6 H 0 1 N N N N N N ? ? ? 0.010  -0.794 0.890  H6 A1D9S 15 
A1D9S H7 H7 H 0 1 N N N N N N ? ? ? 0.010  -0.793 -0.890 H7 A1D9S 16 
A1D9S H8 H8 H 0 1 N N N N N N ? ? ? -3.606 1.676  0.000  H8 A1D9S 17 
A1D9S H9 H9 H 0 1 N N N N N N ? ? ? -4.501 0.254  -0.001 H9 A1D9S 18 
# 
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 
A1D9S N1 C3 SING N N 1  
A1D9S N1 C4 SING N N 2  
A1D9S C3 C2 SING N N 3  
A1D9S C4 N2 DOUB N N 4  
A1D9S C4 N3 SING N N 5  
A1D9S C2 C1 SING N N 6  
A1D9S C1 O2 DOUB N N 7  
A1D9S C1 O1 SING N N 8  
A1D9S N1 H1 SING N N 9  
A1D9S O1 H2 SING N N 10 
A1D9S C2 H3 SING N N 11 
A1D9S C2 H4 SING N N 12 
A1D9S N2 H5 SING N N 13 
A1D9S C3 H6 SING N N 14 
A1D9S C3 H7 SING N N 15 
A1D9S N3 H8 SING N N 16 
A1D9S N3 H9 SING N N 17 
# 
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 
A1D9S InChI            InChI                1.06  "InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)" 
A1D9S InChIKey         InChI                1.06  KMXXSJLYVJEBHI-UHFFFAOYSA-N                                     
A1D9S SMILES_CANONICAL CACTVS               3.385 "NC(=N)NCCC(O)=O"                                               
A1D9S SMILES           CACTVS               3.385 "NC(=N)NCCC(O)=O"                                               
A1D9S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/NCCC(=O)O"                                         
A1D9S SMILES           "OpenEye OEToolkits" 2.0.7 "C(CNC(=N)N)C(=O)O"                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1D9S 
_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-carbamimidamidopropanoic 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 
A1D9S "Create component"   2024-07-09 PDBC 
A1D9S "Modify synonyms"    2024-07-10 PDBC 
A1D9S "Modify coordinates" 2025-05-15 RCSB 
A1D9S "Initial release"    2025-05-21 RCSB 
# 
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 A1D9S "beta-Guanidinopropionic acid" PUBCHEM ? 
2 A1D9S "Guanidinopropionic acid"      PUBCHEM ? 
3 A1D9S ompenaclid                     AUTHOR  ? 
# 
