data_A1A3M
# 
_chem_comp.id                                    A1A3M 
_chem_comp.name                                  "(5S)-4,5-dihydro-1H-pyrazole-5-carboxylic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C4 H6 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               PRO 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-27 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        114.103 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3M 
_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        9D9C 
_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 
A1A3M N   N1 N 0 1 N N N Y Y N -8.754  5.194 6.925 -0.893 0.933  0.654  N   A1A3M 1  
A1A3M CA  C1 C 0 1 N N S N Y N -7.768  5.804 6.026 0.010  -0.229 0.663  CA  A1A3M 2  
A1A3M C   C2 C 0 1 N N N N Y Y -6.381  5.876 6.667 1.313  0.106  -0.017 C   A1A3M 3  
A1A3M O   O1 O 0 1 N N N N Y Y -6.229  6.384 7.782 1.382  1.059  -0.757 O   A1A3M 4  
A1A3M CB  C3 C 0 1 N N N N N N -8.336  7.219 5.808 -0.768 -1.288 -0.143 CB  A1A3M 5  
A1A3M CG  C4 C 0 1 N N N N N N -9.632  7.165 6.569 -2.051 -0.583 -0.522 CG  A1A3M 6  
A1A3M ND  N2 N 0 1 N N N N N N -9.830  6.062 7.182 -2.043 0.599  -0.060 ND  A1A3M 7  
A1A3M H   H1 H 0 1 N Y N Y Y N -9.105  4.359 6.502 -0.720 1.788  1.077  H1  A1A3M 8  
A1A3M HA  H2 H 0 1 N N N N Y N -7.717  5.265 5.068 0.187  -0.570 1.683  HA  A1A3M 9  
A1A3M HB1 H4 H 0 1 N N N N N N -7.664  7.986 6.220 -0.211 -1.576 -1.035 HB1 A1A3M 10 
A1A3M HB2 H5 H 0 1 N N N N N N -8.509  7.419 4.740 -0.979 -2.161 0.475  HB2 A1A3M 11 
A1A3M HG  H6 H 0 1 N N N N N N -10.333 7.986 6.595 -2.853 -1.020 -1.099 HG  A1A3M 12 
A1A3M OXT O2 O 0 1 N Y N N Y Y -5.353  5.353 5.985 2.398  -0.656 0.198  OXT A1A3M 13 
A1A3M HXT H7 H 0 1 N Y N N Y Y -4.555  5.446 6.493 3.210  -0.402 -0.260 HXT A1A3M 14 
# 
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 
A1A3M CB  CA  SING N N 1  
A1A3M CB  CG  SING N N 2  
A1A3M CA  C   SING N N 3  
A1A3M CA  N   SING N N 4  
A1A3M CG  ND  DOUB N N 5  
A1A3M C   O   DOUB N N 6  
A1A3M N   ND  SING N N 7  
A1A3M N   H   SING N N 8  
A1A3M CA  HA  SING N N 9  
A1A3M CB  HB1 SING N N 10 
A1A3M CB  HB2 SING N N 11 
A1A3M CG  HG  SING N N 12 
A1A3M C   OXT SING N N 13 
A1A3M OXT HXT SING N N 14 
# 
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 
A1A3M SMILES           ACDLabs              14.52 "O=C(O)C1CC=NN1"                                                     
A1A3M InChI            InChI                1.06  "InChI=1S/C4H6N2O2/c7-4(8)3-1-2-5-6-3/h2-3,6H,1H2,(H,7,8)/t3-/m0/s1" 
A1A3M InChIKey         InChI                1.06  XURCTOYGFOIZLA-VKHMYHEASA-N                                          
A1A3M SMILES_CANONICAL CACTVS               3.385 "OC(=O)[C@@H]1CC=NN1"                                                
A1A3M SMILES           CACTVS               3.385 "OC(=O)[CH]1CC=NN1"                                                  
A1A3M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C=NN[C@@H]1C(=O)O"                                                
A1A3M SMILES           "OpenEye OEToolkits" 2.0.7 "C1C=NNC1C(=O)O"                                                     
# 
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 
A1A3M "SYSTEMATIC NAME" ACDLabs              14.52 "(5S)-4,5-dihydro-1H-pyrazole-5-carboxylic acid"       
A1A3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(5~{S})-4,5-dihydro-1~{H}-pyrazole-5-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 
A1A3M "Create component" 2024-08-27 RCSB 
A1A3M "Modify backbone"  2024-09-25 PDBE 
A1A3M "Modify PCM"       2024-09-27 PDBE 
A1A3M "Initial release"  2025-04-02 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1A3M 
_pdbx_chem_comp_pcm.modified_residue_id                PRO 
_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      ? 
# 
