data_XZX
# 
_chem_comp.id                                    XZX 
_chem_comp.name                                  "(2S)-N-(3,5-dichlorophenyl)-2-hydroxypropanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 Cl2 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-14 
_chem_comp.pdbx_modified_date                    2024-02-09 
_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                        234.079 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XZX 
_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        7GRW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
XZX C01  C1  C  0 1 N N N N N N -17.783 -5.543 -35.050 4.123  -1.737 0.433  C01  XZX 1  
XZX C02  C2  C  0 1 N N S N N N -19.344 -5.722 -35.085 3.886  -0.420 -0.310 C02  XZX 2  
XZX C04  C3  C  0 1 N N N N N N -19.998 -5.112 -33.843 2.452  0.006  -0.133 C04  XZX 3  
XZX C07  C4  C  0 1 Y N N N N N -21.805 -3.733 -32.820 0.123  -0.401 -0.402 C07  XZX 4  
XZX C08  C5  C  0 1 Y N N N N N -22.461 -4.476 -31.829 -0.831 -1.396 -0.243 C08  XZX 5  
XZX C09  C6  C  0 1 Y N N N N N -23.016 -3.807 -30.729 -2.148 -1.056 0.007  C09  XZX 6  
XZX C11  C7  C  0 1 Y N N N N N -22.909 -2.416 -30.619 -2.514 0.276  0.097  C11  XZX 7  
XZX C12  C8  C  0 1 Y N N N N N -22.260 -1.710 -31.610 -1.564 1.270  -0.062 C12  XZX 8  
XZX C14  C9  C  0 1 Y N N N N N -21.704 -2.367 -32.710 -0.247 0.934  -0.311 C14  XZX 9  
XZX N06  N1  N  0 1 N N N N N N -21.196 -4.338 -33.990 1.458  -0.743 -0.649 N06  XZX 10 
XZX O03  O1  O  0 1 N N N N N N -19.830 -5.004 -36.255 4.752  0.587  0.219  O03  XZX 11 
XZX O05  O2  O  0 1 N N N N N N -19.524 -5.265 -32.776 2.192  1.023  0.475  O05  XZX 12 
XZX CL10 CL1 CL 0 0 N N N N N N -23.850 -4.683 -29.458 -3.343 -2.299 0.206  CL10 XZX 13 
XZX CL13 CL2 CL 0 0 N N N N N N -22.105 0.103  -31.505 -2.028 2.938  0.051  CL13 XZX 14 
XZX H1   H1  H  0 1 N N N N N N -17.372 -6.072 -34.178 3.463  -2.505 0.029  H1   XZX 15 
XZX H2   H2  H  0 1 N N N N N N -17.346 -5.958 -35.970 5.161  -2.045 0.304  H2   XZX 16 
XZX H3   H3  H  0 1 N N N N N N -17.538 -4.473 -34.978 3.914  -1.598 1.493  H3   XZX 17 
XZX H4   H4  H  0 1 N N N N N N -19.588 -6.793 -35.150 4.096  -0.558 -1.371 H4   XZX 18 
XZX H5   H5  H  0 1 N N N N N N -22.538 -5.550 -31.912 -0.546 -2.435 -0.313 H5   XZX 19 
XZX H6   H6  H  0 1 N N N N N N -23.330 -1.901 -29.768 -3.543 0.540  0.292  H6   XZX 20 
XZX H7   H7  H  0 1 N N N N N N -21.194 -1.801 -33.475 0.494  1.710  -0.435 H7   XZX 21 
XZX H8   H8  H  0 1 N N N N N N -21.609 -4.216 -34.893 1.667  -1.519 -1.191 H8   XZX 22 
XZX H9   H9  H  0 1 N N N N N N -20.775 -5.090 -36.310 4.621  0.763  1.161  H9   XZX 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 
XZX O03 C02  SING N N 1  
XZX C02 C01  SING N N 2  
XZX C02 C04  SING N N 3  
XZX N06 C04  SING N N 4  
XZX N06 C07  SING N N 5  
XZX C04 O05  DOUB N N 6  
XZX C07 C14  DOUB Y N 7  
XZX C07 C08  SING Y N 8  
XZX C14 C12  SING Y N 9  
XZX C08 C09  DOUB Y N 10 
XZX C12 CL13 SING N N 11 
XZX C12 C11  DOUB Y N 12 
XZX C09 C11  SING Y N 13 
XZX C09 CL10 SING N N 14 
XZX C01 H1   SING N N 15 
XZX C01 H2   SING N N 16 
XZX C01 H3   SING N N 17 
XZX C02 H4   SING N N 18 
XZX C08 H5   SING N N 19 
XZX C11 H6   SING N N 20 
XZX C14 H7   SING N N 21 
XZX N06 H8   SING N N 22 
XZX O03 H9   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 
XZX SMILES           ACDLabs              12.01 "Clc1cc(NC(=O)C(C)O)cc(Cl)c1"                                                              
XZX InChI            InChI                1.06  "InChI=1S/C9H9Cl2NO2/c1-5(13)9(14)12-8-3-6(10)2-7(11)4-8/h2-5,13H,1H3,(H,12,14)/t5-/m0/s1" 
XZX InChIKey         InChI                1.06  ZJXPSNBSBSJSOE-YFKPBYRVSA-N                                                                
XZX SMILES_CANONICAL CACTVS               3.385 "C[C@H](O)C(=O)Nc1cc(Cl)cc(Cl)c1"                                                          
XZX SMILES           CACTVS               3.385 "C[CH](O)C(=O)Nc1cc(Cl)cc(Cl)c1"                                                           
XZX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)Nc1cc(cc(c1)Cl)Cl)O"                                                         
XZX SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)Nc1cc(cc(c1)Cl)Cl)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 
XZX "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-N-(3,5-dichlorophenyl)-2-hydroxypropanamide"               
XZX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-~{N}-[3,5-bis(chloranyl)phenyl]-2-oxidanyl-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 
XZX "Create component" 2023-11-14 RCSB 
XZX "Initial release"  2024-02-14 RCSB 
# 
