data_KNU
# 
_chem_comp.id                                    KNU 
_chem_comp.name                                  "N-[(1S)-1-(3-chloro-5-fluorophenyl)ethyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 Cl F N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-14 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        215.652 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KNU 
_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        7GB3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
KNU C4  C1  C  0 1 Y N N N N N 12.781 -1.283 22.028 1.945  0.797  -0.024 C4  KNU 1  
KNU C5  C2  C  0 1 Y N N N N N 13.071 -0.233 22.873 2.695  -0.324 0.282  C5  KNU 2  
KNU C6  C3  C  0 1 Y N N N N N 12.055 0.225  23.671 2.091  -1.568 0.332  C6  KNU 3  
KNU C7  C4  C  0 1 Y N N N N N 10.781 -0.280 23.634 0.735  -1.689 0.075  C7  KNU 4  
KNU C8  C5  C  0 1 N N N N N N 8.368  -2.038 20.276 -3.504 0.288  0.434  C8  KNU 5  
KNU O   O1  O  0 1 N N N N N N 8.068  -0.850 20.239 -4.080 -0.758 0.223  O   KNU 6  
KNU C9  C6  C  0 1 N N N N N N 8.166  -2.947 19.091 -4.240 1.441  1.066  C9  KNU 7  
KNU N   N1  N  0 1 N N N N N N 8.900  -2.603 21.371 -2.204 0.420  0.103  N   KNU 8  
KNU C1  C7  C  0 1 N N S N N N 9.081  -1.850 22.616 -1.488 -0.701 -0.512 C1  KNU 9  
KNU C   C8  C  0 1 N N N N N N 8.688  -2.734 23.794 -1.723 -0.689 -2.023 C   KNU 10 
KNU C2  C9  C  0 1 Y N N N N N 10.499 -1.327 22.761 -0.013 -0.569 -0.231 C2  KNU 11 
KNU F   F1  F  0 1 N N N N N N 12.337 1.191  24.584 2.822  -2.664 0.630  F   KNU 12 
KNU CL  CL1 CL 0 0 N N N N N N 14.026 -1.899 20.980 2.702  2.358  -0.086 CL  KNU 13 
KNU C3  C10 C  0 1 Y N N N N N 11.522 -1.846 21.974 0.592  0.673  -0.286 C3  KNU 14 
KNU H1  H1  H  0 1 N N N N N N 14.056 0.209  22.905 3.752  -0.229 0.482  H1  KNU 15 
KNU H2  H2  H  0 1 N N N N N N 10.010 0.127  24.271 0.263  -2.660 0.113  H2  KNU 16 
KNU H3  H3  H  0 1 N N N N N N 7.732  -2.374 18.259 -3.564 2.288  1.175  H3  KNU 17 
KNU H4  H4  H  0 1 N N N N N N 9.135  -3.366 18.781 -5.081 1.726  0.433  H4  KNU 18 
KNU H5  H5  H  0 1 N N N N N N 7.484  -3.765 19.368 -4.610 1.142  2.047  H5  KNU 19 
KNU H6  H6  H  0 1 N N N N N N 9.180  -3.562 21.337 -1.743 1.256  0.271  H6  KNU 20 
KNU H7  H7  H  0 1 N N N N N N 8.402  -0.985 22.603 -1.854 -1.639 -0.094 H7  KNU 21 
KNU H8  H8  H  0 1 N N N N N N 8.821  -2.176 24.732 -2.789 -0.785 -2.226 H8  KNU 22 
KNU H9  H9  H  0 1 N N N N N N 7.635  -3.034 23.692 -1.356 0.249  -2.441 H9  KNU 23 
KNU H10 H10 H  0 1 N N N N N N 9.325  -3.631 23.808 -1.190 -1.523 -2.481 H10 KNU 24 
KNU H11 H11 H  0 1 N N N N N N 11.332 -2.687 21.323 0.007  1.549  -0.525 H11 KNU 25 
# 
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 
KNU C9 C8  SING N N 1  
KNU O  C8  DOUB N N 2  
KNU C8 N   SING N N 3  
KNU CL C4  SING N N 4  
KNU N  C1  SING N N 5  
KNU C3 C4  DOUB Y N 6  
KNU C3 C2  SING Y N 7  
KNU C4 C5  SING Y N 8  
KNU C1 C2  SING N N 9  
KNU C1 C   SING N N 10 
KNU C2 C7  DOUB Y N 11 
KNU C5 C6  DOUB Y N 12 
KNU C7 C6  SING Y N 13 
KNU C6 F   SING N N 14 
KNU C5 H1  SING N N 15 
KNU C7 H2  SING N N 16 
KNU C9 H3  SING N N 17 
KNU C9 H4  SING N N 18 
KNU C9 H5  SING N N 19 
KNU N  H6  SING N N 20 
KNU C1 H7  SING N N 21 
KNU C  H8  SING N N 22 
KNU C  H9  SING N N 23 
KNU C  H10 SING N N 24 
KNU C3 H11 SING N N 25 
# 
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 
KNU SMILES           ACDLabs              12.01 "Fc1cc(cc(Cl)c1)C(C)NC(C)=O"                                                               
KNU InChI            InChI                1.06  "InChI=1S/C10H11ClFNO/c1-6(13-7(2)14)8-3-9(11)5-10(12)4-8/h3-6H,1-2H3,(H,13,14)/t6-/m0/s1" 
KNU InChIKey         InChI                1.06  UITKLCSYIUGNOE-LURJTMIESA-N                                                                
KNU SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(C)=O)c1cc(F)cc(Cl)c1"                                                           
KNU SMILES           CACTVS               3.385 "C[CH](NC(C)=O)c1cc(F)cc(Cl)c1"                                                            
KNU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cc(cc(c1)Cl)F)NC(=O)C"                                                          
KNU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cc(cc(c1)Cl)F)NC(=O)C"                                                               
# 
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 
KNU "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(1S)-1-(3-chloro-5-fluorophenyl)ethyl]acetamide"               
KNU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(1~{S})-1-(3-chloranyl-5-fluoranyl-phenyl)ethyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KNU "Create component" 2023-08-14 RCSB 
KNU "Initial release"  2023-11-08 RCSB 
KNU "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            KNU 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C9 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
