data_A1BXY
# 
_chem_comp.id                                    A1BXY 
_chem_comp.name                                  "prop-2-ynoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-21 
_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                        70.047 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BXY 
_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        9NER 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BXY C01 C1 C 0 1 N N N N N N 9.977  12.318 -25.746 -2.175 -0.102 0.001  C01 A1BXY 1 
A1BXY C02 C2 C 0 1 N N N N N N 9.434  11.317 -26.100 -1.004 -0.024 -0.001 C02 A1BXY 2 
A1BXY C03 C3 C 0 1 N N N N N N 8.718  10.054 -26.538 0.425  0.071  -0.002 C03 A1BXY 3 
A1BXY O04 O1 O 0 1 N N N N N N 9.282  8.945  -26.440 0.961  1.161  0.001  O04 A1BXY 4 
A1BXY O05 O2 O 0 1 N N N N N N 7.573  10.109 -27.009 1.175  -1.049 0.001  O05 A1BXY 5 
A1BXY H1  H1 H 0 1 N N N N N N 10.460 13.208 -25.431 -3.223 -0.172 0.001  H1  A1BXY 6 
A1BXY H2  H2 H 0 1 N N N N N N 7.282  9.234  -27.239 2.135  -0.935 -0.000 H2  A1BXY 7 
# 
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 
A1BXY C02 C01 TRIP N N 1 
A1BXY C03 C02 SING N N 2 
A1BXY O04 C03 DOUB N N 3 
A1BXY O05 C03 SING N N 4 
A1BXY C01 H1  SING N N 5 
A1BXY O05 H2  SING N N 6 
# 
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 
A1BXY SMILES           ACDLabs              14.52   "C#CC(=O)O"                              
A1BXY InChI            InChI                1.06    "InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)" 
A1BXY InChIKey         InChI                1.06    UORVCLMRJXCDCP-UHFFFAOYSA-N              
A1BXY SMILES_CANONICAL CACTVS               3.385   "OC(=O)C#C"                              
A1BXY SMILES           CACTVS               3.385   "OC(=O)C#C"                              
A1BXY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C#CC(=O)O"                              
A1BXY SMILES           "OpenEye OEToolkits" 3.1.0.0 "C#CC(=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 
A1BXY "SYSTEMATIC NAME" ACDLabs              14.52   "prop-2-ynoic acid" 
A1BXY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "prop-2-ynoic 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 
A1BXY "Create component" 2025-02-21 RCSB 
A1BXY "Initial release"  2025-04-02 RCSB 
# 
