data_A1CS1
# 
_chem_comp.id                                    A1CS1 
_chem_comp.name                                  "(3S)-3-(4-hydroxyphenyl)piperazin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-10 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        192.214 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CS1 
_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        7IBF 
_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 
A1CS1 C10 C1  C 0 1 Y N N N N N 14.626 -12.606 5.762  2.243  -0.815 -0.995 C10 A1CS1 1  
A1CS1 C13 C2  C 0 1 Y N N N N N 16.977 -12.335 4.322  1.362  0.588  1.222  C13 A1CS1 2  
A1CS1 O01 O1  O 0 1 N N N N N N 14.408 -15.542 2.704  -1.122 2.064  -0.328 O01 A1CS1 3  
A1CS1 C02 C3  C 0 1 N N N N N N 15.365 -15.184 2.036  -1.681 1.002  -0.146 C02 A1CS1 4  
A1CS1 N03 N1  N 0 1 N N N N N N 15.654 -15.867 0.823  -2.859 0.788  -0.741 N03 A1CS1 5  
A1CS1 C04 C4  C 0 1 N N N N N N 16.773 -15.506 -0.054 -3.592 -0.469 -0.620 C04 A1CS1 6  
A1CS1 C05 C5  C 0 1 N N N N N N 17.794 -14.606 0.660  -3.076 -1.263 0.582  C05 A1CS1 7  
A1CS1 N06 N2  N 0 1 N N N N N N 17.129 -13.633 1.613  -1.609 -1.343 0.501  N06 A1CS1 8  
A1CS1 C07 C6  C 0 1 N N S N N N 16.293 -14.009 2.445  -1.016 -0.019 0.733  C07 A1CS1 9  
A1CS1 C08 C7  C 0 1 Y N N N N N 16.016 -13.224 3.788  0.455  -0.073 0.414  C08 A1CS1 10 
A1CS1 C09 C8  C 0 1 Y N N N N N 14.837 -13.323 4.567  0.895  -0.769 -0.697 C09 A1CS1 11 
A1CS1 C11 C9  C 0 1 Y N N N N N 15.605 -11.726 6.255  3.156  -0.162 -0.179 C11 A1CS1 12 
A1CS1 C12 C10 C 0 1 Y N N N N N 16.795 -11.604 5.514  2.712  0.540  0.931  C12 A1CS1 13 
A1CS1 O14 O2  O 0 1 N N N N N N 15.412 -11.013 7.408  4.483  -0.211 -0.468 O14 A1CS1 14 
A1CS1 H1  H1  H 0 1 N N N N N N 13.701 -12.734 6.305  2.587  -1.362 -1.861 H1  A1CS1 15 
A1CS1 H2  H2  H 0 1 N N N N N N 17.905 -12.208 3.785  1.015  1.134  2.087  H2  A1CS1 16 
A1CS1 H3  H3  H 0 1 N N N N N N 15.066 -16.630 0.555  -3.244 1.500  -1.276 H3  A1CS1 17 
A1CS1 H4  H4  H 0 1 N N N N N N 16.379 -14.971 -0.931 -4.653 -0.257 -0.485 H4  A1CS1 18 
A1CS1 H5  H5  H 0 1 N N N N N N 17.279 -16.426 -0.382 -3.454 -1.056 -1.528 H5  A1CS1 19 
A1CS1 H6  H6  H 0 1 N N N N N N 18.489 -15.241 1.229  -3.365 -0.759 1.504  H6  A1CS1 20 
A1CS1 H7  H7  H 0 1 N N N N N N 18.354 -14.036 -0.096 -3.499 -2.268 0.564  H7  A1CS1 21 
A1CS1 H8  H8  H 0 1 N N N N N N 17.866 -13.198 2.131  -1.247 -2.020 1.155  H8  A1CS1 22 
A1CS1 H10 H10 H 0 1 N N N N N N 17.006 -14.686 2.937  -1.148 0.263  1.778  H10 A1CS1 23 
A1CS1 H11 H11 H 0 1 N N N N N N 14.055 -13.986 4.226  0.184  -1.277 -1.332 H11 A1CS1 24 
A1CS1 H12 H12 H 0 1 N N N N N N 17.576 -10.944 5.862  3.419  1.056  1.563  H12 A1CS1 25 
A1CS1 H13 H13 H 0 1 N N N N N N 14.559 -11.221 7.770  4.787  0.503  -1.044 H13 A1CS1 26 
# 
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 
A1CS1 C04 C05 SING N N 1  
A1CS1 C04 N03 SING N N 2  
A1CS1 C05 N06 SING N N 3  
A1CS1 N03 C02 SING N N 4  
A1CS1 N06 C07 SING N N 5  
A1CS1 C02 C07 SING N N 6  
A1CS1 C02 O01 DOUB N N 7  
A1CS1 C07 C08 SING N N 8  
A1CS1 C08 C13 DOUB Y N 9  
A1CS1 C08 C09 SING Y N 10 
A1CS1 C13 C12 SING Y N 11 
A1CS1 C09 C10 DOUB Y N 12 
A1CS1 C12 C11 DOUB Y N 13 
A1CS1 C10 C11 SING Y N 14 
A1CS1 C11 O14 SING N N 15 
A1CS1 C10 H1  SING N N 16 
A1CS1 C13 H2  SING N N 17 
A1CS1 N03 H3  SING N N 18 
A1CS1 C04 H4  SING N N 19 
A1CS1 C04 H5  SING N N 20 
A1CS1 C05 H6  SING N N 21 
A1CS1 C05 H7  SING N N 22 
A1CS1 N06 H8  SING N N 23 
A1CS1 C07 H10 SING N N 24 
A1CS1 C09 H11 SING N N 25 
A1CS1 C12 H12 SING N N 26 
A1CS1 O14 H13 SING N N 27 
# 
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 
A1CS1 SMILES           ACDLabs              14.52   "O=C1NCCNC1c1ccc(O)cc1"                                                                             
A1CS1 InChI            InChI                1.06    "InChI=1S/C10H12N2O2/c13-8-3-1-7(2-4-8)9-10(14)12-6-5-11-9/h1-4,9,11,13H,5-6H2,(H,12,14)/t9-/m0/s1" 
A1CS1 InChIKey         InChI                1.06    ADKIVUSTQMRGNM-VIFPVBQESA-N                                                                         
A1CS1 SMILES_CANONICAL CACTVS               3.385   "Oc1ccc(cc1)[C@@H]2NCCNC2=O"                                                                        
A1CS1 SMILES           CACTVS               3.385   "Oc1ccc(cc1)[CH]2NCCNC2=O"                                                                          
A1CS1 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1C2C(=O)NCCN2)O"                                                                           
A1CS1 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1C2C(=O)NCCN2)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 
A1CS1 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-(4-hydroxyphenyl)piperazin-2-one" 
A1CS1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-(4-hydroxyphenyl)piperazin-2-one"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CS1 "Create component" 2025-09-10 RCSB 
A1CS1 "Initial release"  2025-10-22 RCSB 
# 
