data_A1CYA
# 
_chem_comp.id                                    A1CYA 
_chem_comp.name                                  "(2R)-2-hydroxy-N-[(Z)-(pyridin-2-yl)methylidene]propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-10-10 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        178.188 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CYA 
_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        13SA 
_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 
A1CYA C1  C1  C 0 1 N N N N N N 3.546 14.321 16.953 -3.060 0.134  1.351  C1  A1CYA 1  
A1CYA C2  C2  C 0 1 N N R N N N 2.736 13.087 17.278 -1.841 -0.452 0.635  C2  A1CYA 2  
A1CYA O1  O1  O 0 1 N N N N N N 3.163 12.000 16.476 -2.150 -1.768 0.170  O1  A1CYA 3  
A1CYA C3  C3  C 0 1 N N N N N N 2.897 12.798 18.759 -1.477 0.422  -0.537 C3  A1CYA 4  
A1CYA O2  O2  O 0 1 N N N N N N 2.797 13.743 19.538 -1.569 -0.009 -1.668 O2  A1CYA 5  
A1CYA N1  N1  N 0 1 N N N N N N 3.159 11.551 19.154 -1.051 1.679  -0.330 N1  A1CYA 6  
A1CYA C4  C4  C 0 1 N N N N N N 3.125 11.113 20.547 0.197  1.901  0.002  C4  A1CYA 7  
A1CYA C5  C5  C 0 1 Y N N N N N 2.779 12.160 21.580 1.161  0.789  0.027  C5  A1CYA 8  
A1CYA C6  C6  C 0 1 Y N N N N N 3.736 12.719 22.402 2.460  1.008  0.494  C6  A1CYA 9  
A1CYA C7  C7  C 0 1 Y N N N N N 3.356 13.679 23.327 3.355  -0.049 0.511  C7  A1CYA 10 
A1CYA C8  C8  C 0 1 Y N N N N N 2.042 14.067 23.391 2.924  -1.288 0.063  C8  A1CYA 11 
A1CYA C9  C9  C 0 1 Y N N N N N 1.143 13.444 22.562 1.620  -1.434 -0.387 C9  A1CYA 12 
A1CYA N2  N2  N 0 1 Y N N N N N 1.489 12.511 21.659 0.788  -0.417 -0.389 N2  A1CYA 13 
A1CYA H1  H1  H 0 1 N N N N N N 3.207 15.159 17.580 -3.900 0.182  0.658  H1  A1CYA 14 
A1CYA H2  H2  H 0 1 N N N N N N 4.610 14.123 17.149 -3.323 -0.499 2.198  H2  A1CYA 15 
A1CYA H3  H3  H 0 1 N N N N N N 3.411 14.579 15.892 -2.824 1.138  1.706  H3  A1CYA 16 
A1CYA H4  H4  H 0 1 N N N N N N 1.676 13.303 17.079 -1.001 -0.500 1.328  H4  A1CYA 17 
A1CYA H5  H5  H 0 1 N N N N N N 2.649 11.229 16.687 -2.394 -2.386 0.872  H5  A1CYA 18 
A1CYA H6  H6  H 0 1 N N N N N N 3.337 10.091 20.825 0.518  2.901  0.256  H6  A1CYA 19 
A1CYA H7  H7  H 0 1 N N N N N N 4.769 12.412 22.326 2.762  1.987  0.836  H7  A1CYA 20 
A1CYA H8  H8  H 0 1 N N N N N N 4.087 14.117 23.990 4.366  0.089  0.866  H8  A1CYA 21 
A1CYA H9  H9  H 0 1 N N N N N N 1.724 14.841 24.074 3.598  -2.132 0.063  H9  A1CYA 22 
A1CYA H10 H10 H 0 1 N N N N N N 0.101 13.718 22.640 1.283  -2.399 -0.737 H10 A1CYA 23 
# 
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 
A1CYA O1 C2  SING N N 1  
A1CYA C1 C2  SING N N 2  
A1CYA C2 C3  SING N N 3  
A1CYA C3 N1  SING N N 4  
A1CYA C3 O2  DOUB N N 5  
A1CYA N1 C4  DOUB N N 6  
A1CYA C4 C5  SING N N 7  
A1CYA C5 N2  DOUB Y N 8  
A1CYA C5 C6  SING Y N 9  
A1CYA N2 C9  SING Y N 10 
A1CYA C6 C7  DOUB Y N 11 
A1CYA C9 C8  DOUB Y N 12 
A1CYA C7 C8  SING Y N 13 
A1CYA C1 H1  SING N N 14 
A1CYA C1 H2  SING N N 15 
A1CYA C1 H3  SING N N 16 
A1CYA C2 H4  SING N N 17 
A1CYA O1 H5  SING N N 18 
A1CYA C4 H6  SING N N 19 
A1CYA C6 H7  SING N N 20 
A1CYA C7 H8  SING N N 21 
A1CYA C8 H9  SING N N 22 
A1CYA C9 H10 SING N N 23 
# 
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 
A1CYA SMILES           ACDLabs              14.52   "CC(O)C(=O)/N=C\c1ccccn1"                                                           
A1CYA InChI            InChI                1.06    "InChI=1S/C9H10N2O2/c1-7(12)9(13)11-6-8-4-2-3-5-10-8/h2-7,12H,1H3/b11-6-/t7-/m1/s1" 
A1CYA InChIKey         InChI                1.06    JCEANOGUMUZUGE-KLDHPSGWSA-N                                                         
A1CYA SMILES_CANONICAL CACTVS               3.385   "C[C@@H](O)C(=O)N=Cc1ccccn1"                                                        
A1CYA SMILES           CACTVS               3.385   "C[CH](O)C(=O)N=Cc1ccccn1"                                                          
A1CYA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H](C(=O)/N=C\c1ccccn1)O"                                                       
A1CYA SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C(=O)N=Cc1ccccn1)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 
A1CYA "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-hydroxy-N-[(Z)-(pyridin-2-yl)methylidene]propanamide"           
A1CYA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(~{N}~{Z},2~{R})-2-oxidanyl-~{N}-(pyridin-2-ylmethylidene)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CYA "Create component" 2025-10-10 RCSB 
A1CYA "Initial release"  2025-12-10 RCSB 
# 
