data_A1CDU
# 
_chem_comp.id                                    A1CDU 
_chem_comp.name                                  "(2S)-2-hydroxy-3-phenylpropanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-21 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        165.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CDU 
_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        7IB0 
_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 
A1CDU N1  N1  N 0 1 N N N N N N 8.101  -25.624 1.653  3.205  -1.417 -0.145 N1  A1CDU 1  
A1CDU C4  C1  C 0 1 N N S N N N 8.497  -23.756 0.129  1.308  0.068  0.413  C4  A1CDU 2  
A1CDU C6  C2  C 0 1 N N N N N N 9.880  -23.794 0.780  0.439  -0.323 -0.784 C6  A1CDU 3  
A1CDU C7  C3  C 0 1 Y N N N N N 10.743 -22.585 0.511  -1.016 -0.206 -0.409 C7  A1CDU 4  
A1CDU C8  C4  C 0 1 Y N N N N N 11.674 -22.594 -0.519 -1.678 -1.290 0.138  C8  A1CDU 5  
A1CDU C10 C5  C 0 1 Y N N N N N 12.529 -20.467 0.174  -3.685 0.008  0.280  C10 A1CDU 6  
A1CDU C11 C6  C 0 1 Y N N N N N 11.610 -20.441 1.199  -3.022 1.093  -0.260 C11 A1CDU 7  
A1CDU C12 C7  C 0 1 Y N N N N N 10.722 -21.491 1.368  -1.687 0.986  -0.605 C12 A1CDU 8  
A1CDU C2  C8  C 0 1 N N N N N N 7.668  -24.956 0.590  2.758  -0.166 0.078  C2  A1CDU 9  
A1CDU C9  C9  C 0 1 Y N N N N N 12.561 -21.543 -0.684 -3.012 -1.183 0.482  C9  A1CDU 10 
A1CDU O3  O1  O 0 1 N N N N N N 6.643  -25.254 -0.035 3.524  0.773  0.010  O3  A1CDU 11 
A1CDU O5  O2  O 0 1 N N N N N N 7.844  -22.530 0.449  1.106  1.449  0.717  O5  A1CDU 12 
A1CDU H1B H1  H 0 1 N N N N N N 7.590  -26.415 1.988  2.593  -2.168 -0.090 H1B A1CDU 13 
A1CDU H1A H2  H 0 1 N N N N N N 8.938  -25.336 2.118  4.138  -1.567 -0.365 H1A A1CDU 14 
A1CDU H4  H3  H 0 1 N N N N N N 8.629  -23.829 -0.961 1.032  -0.539 1.275  H4  A1CDU 15 
A1CDU H6A H4  H 0 1 N N N N N N 9.743  -23.881 1.868  0.652  0.343  -1.621 H6A A1CDU 16 
A1CDU H6B H5  H 0 1 N N N N N N 10.410 -24.682 0.405  0.658  -1.351 -1.073 H6B A1CDU 17 
A1CDU H8  H6  H 0 1 N N N N N N 11.707 -23.431 -1.200 -1.152 -2.220 0.295  H8  A1CDU 18 
A1CDU H10 H7  H 0 1 N N N N N N 13.221 -19.648 0.044  -4.727 0.091  0.550  H10 A1CDU 19 
A1CDU H11 H8  H 0 1 N N N N N N 11.581 -19.599 1.874  -3.546 2.025  -0.414 H11 A1CDU 20 
A1CDU H12 H9  H 0 1 N N N N N N 10.005 -21.459 2.175  -1.169 1.835  -1.028 H12 A1CDU 21 
A1CDU H9  H10 H 0 1 N N N N N N 13.281 -21.568 -1.489 -3.529 -2.030 0.908  H9  A1CDU 22 
A1CDU H5  H11 H 0 1 N N N N N N 8.376  -21.801 0.154  1.331  2.049  -0.007 H5  A1CDU 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 
A1CDU C9  C8  DOUB Y N 1  
A1CDU C9  C10 SING Y N 2  
A1CDU C8  C7  SING Y N 3  
A1CDU O3  C2  DOUB N N 4  
A1CDU C4  O5  SING N N 5  
A1CDU C4  C2  SING N N 6  
A1CDU C4  C6  SING N N 7  
A1CDU C10 C11 DOUB Y N 8  
A1CDU C7  C6  SING N N 9  
A1CDU C7  C12 DOUB Y N 10 
A1CDU C2  N1  SING N N 11 
A1CDU C11 C12 SING Y N 12 
A1CDU N1  H1B SING N N 13 
A1CDU N1  H1A SING N N 14 
A1CDU C4  H4  SING N N 15 
A1CDU C6  H6A SING N N 16 
A1CDU C6  H6B SING N N 17 
A1CDU C8  H8  SING N N 18 
A1CDU C10 H10 SING N N 19 
A1CDU C11 H11 SING N N 20 
A1CDU C12 H12 SING N N 21 
A1CDU C9  H9  SING N N 22 
A1CDU O5  H5  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 
A1CDU SMILES           ACDLabs              14.52   "OC(Cc1ccccc1)C(N)=O"                                                                 
A1CDU InChI            InChI                1.06    "InChI=1S/C9H11NO2/c10-9(12)8(11)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H2,10,12)/t8-/m0/s1" 
A1CDU InChIKey         InChI                1.06    MGFFSFXUXCGTSF-QMMMGPOBSA-N                                                           
A1CDU SMILES_CANONICAL CACTVS               3.385   "NC(=O)[C@@H](O)Cc1ccccc1"                                                            
A1CDU SMILES           CACTVS               3.385   "NC(=O)[CH](O)Cc1ccccc1"                                                              
A1CDU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C[C@@H](C(=O)N)O"                                                          
A1CDU SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CC(C(=O)N)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 
A1CDU "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-2-hydroxy-3-phenylpropanamide"      
A1CDU "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-2-oxidanyl-3-phenyl-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 
A1CDU "Create component" 2025-05-21 RCSB 
A1CDU "Initial release"  2025-11-12 RCSB 
# 
