data_YVW
# 
_chem_comp.id                                    YVW 
_chem_comp.name                                  "(5~{S})-5-(1~{H}-indol-2-yl)piperazin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-21 
_chem_comp.pdbx_modified_date                    2024-07-05 
_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                        215.251 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YVW 
_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        8PI0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
YVW N3  N1  N 0 1 Y N N N N N -9.346  -1.485 -8.575  -1.112 1.145  0.506  N3  YVW 1  
YVW C4  C1  C 0 1 N N N N N N -11.246 -3.207 -10.344 1.889  0.744  -1.031 C4  YVW 2  
YVW C5  C2  C 0 1 Y N N N N N -9.956  -1.170 -9.712  -0.193 0.179  0.194  C5  YVW 3  
YVW C6  C3  C 0 1 Y N N N N N -10.267 0.123  -9.743  -0.820 -0.925 -0.241 C6  YVW 4  
YVW C7  C4  C 0 1 Y N N N N N -9.843  0.652  -8.598  -2.258 -0.644 -0.205 C7  YVW 5  
YVW C8  C5  C 0 1 Y N N N N N -9.896  1.939  -8.088  -3.399 -1.380 -0.530 C8  YVW 6  
YVW C10 C6  C 0 1 Y N N N N N -8.773  1.195  -6.093  -4.765 0.483  0.090  C10 YVW 7  
YVW O   O1  O 0 1 N N N N N N -10.627 -5.416 -13.151 5.219  -0.062 -0.104 O   YVW 8  
YVW C   C7  C 0 1 N N N N N N -10.474 -4.486 -12.359 4.008  -0.028 -0.052 C   YVW 9  
YVW N2  N2  N 0 1 N N N N N N -11.407 -4.304 -11.330 3.347  0.669  -0.983 N2  YVW 10 
YVW C2  C8  C 0 1 N N N N N N -9.271  -3.556 -12.511 3.313  -0.769 1.055  C2  YVW 11 
YVW N   N3  N 0 1 N N N N N N -9.014  -2.827 -11.261 1.896  -0.951 0.724  N   YVW 12 
YVW C3  C9  C 0 1 N N S N N N -10.254 -2.160 -10.841 1.300  0.333  0.320  C3  YVW 13 
YVW C9  C10 C 0 1 Y N N N N N -9.357  2.214  -6.836  -4.635 -0.816 -0.380 C9  YVW 14 
YVW C11 C11 C 0 1 Y N N N N N -8.724  -0.099 -6.605  -3.652 1.225  0.421  C11 YVW 15 
YVW C12 C12 C 0 1 Y N N N N N -9.263  -0.368 -7.856  -2.384 0.673  0.273  C12 YVW 16 
YVW H13 H1  H 0 1 N N N N N N -9.012  -2.390 -8.310  -0.898 2.028  0.844  H13 YVW 17 
YVW H7  H2  H 0 1 N N N N N N -12.222 -2.727 -10.179 1.588  1.766  -1.261 H7  YVW 18 
YVW H8  H3  H 0 1 N N N N N N -10.879 -3.628 -9.396  1.518  0.074  -1.807 H8  YVW 19 
YVW H5  H4  H 0 1 N N N N N N -10.768 0.644  -10.545 -0.354 -1.846 -0.558 H5  YVW 20 
YVW H4  H5  H 0 1 N N N N N N -10.356 2.729  -8.663  -3.305 -2.391 -0.897 H4  YVW 21 
YVW H2  H6  H 0 1 N N N N N N -8.357  1.407  -5.119  -5.748 0.915  0.202  H2  YVW 22 
YVW H77 H7  H 0 1 N N N N N N -12.191 -4.921 -11.259 3.858  1.144  -1.656 H77 YVW 23 
YVW H9  H8  H 0 1 N N N N N N -8.384  -4.153 -12.769 3.782  -1.744 1.187  H9  YVW 24 
YVW H10 H9  H 0 1 N N N N N N -9.473  -2.833 -13.315 3.398  -0.200 1.980  H10 YVW 25 
YVW H33 H10 H 0 1 N N N N N N -8.720  -3.468 -10.552 1.780  -1.646 0.003  H33 YVW 26 
YVW H6  H12 H 0 1 N N N N N N -10.695 -1.617 -11.690 1.530  1.094  1.066  H6  YVW 27 
YVW H3  H13 H 0 1 N N N N N N -9.392  3.219  -6.441  -5.517 -1.386 -0.631 H3  YVW 28 
YVW H1  H14 H 0 1 N N N N N N -8.268  -0.892 -6.030  -3.764 2.234  0.790  H1  YVW 29 
# 
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 
YVW O   C   DOUB N N 1  
YVW C2  C   SING N N 2  
YVW C2  N   SING N N 3  
YVW C   N2  SING N N 4  
YVW N2  C4  SING N N 5  
YVW N   C3  SING N N 6  
YVW C3  C4  SING N N 7  
YVW C3  C5  SING N N 8  
YVW C6  C5  DOUB Y N 9  
YVW C6  C7  SING Y N 10 
YVW C5  N3  SING Y N 11 
YVW C7  C8  DOUB Y N 12 
YVW C7  C12 SING Y N 13 
YVW N3  C12 SING Y N 14 
YVW C8  C9  SING Y N 15 
YVW C12 C11 DOUB Y N 16 
YVW C9  C10 DOUB Y N 17 
YVW C11 C10 SING Y N 18 
YVW N3  H13 SING N N 19 
YVW C4  H7  SING N N 20 
YVW C4  H8  SING N N 21 
YVW C6  H5  SING N N 22 
YVW C8  H4  SING N N 23 
YVW C10 H2  SING N N 24 
YVW N2  H77 SING N N 25 
YVW C2  H9  SING N N 26 
YVW C2  H10 SING N N 27 
YVW N   H33 SING N N 28 
YVW C3  H6  SING N N 29 
YVW C9  H3  SING N N 30 
YVW C11 H1  SING N N 31 
# 
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 
YVW InChI            InChI                1.06  "InChI=1S/C12H13N3O/c16-12-7-13-11(6-14-12)10-5-8-3-1-2-4-9(8)15-10/h1-5,11,13,15H,6-7H2,(H,14,16)/t11-/m0/s1" 
YVW InChIKey         InChI                1.06  AKZZWJXICXKZDI-NSHDSACASA-N                                                                                    
YVW SMILES_CANONICAL CACTVS               3.385 "O=C1CN[C@@H](CN1)c2[nH]c3ccccc3c2"                                                                            
YVW SMILES           CACTVS               3.385 "O=C1CN[CH](CN1)c2[nH]c3ccccc3c2"                                                                              
YVW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc([nH]2)[C@@H]3CNC(=O)CN3"                                                                        
YVW SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc([nH]2)C3CNC(=O)CN3"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           YVW 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(5~{S})-5-(1~{H}-indol-2-yl)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 
YVW "Create component" 2023-06-21 PDBE 
YVW "Initial release"  2024-07-10 RCSB 
# 
