data_NXN
# 
_chem_comp.id                                    NXN 
_chem_comp.name                                  "2-(2,4-DICHLORO-PHENOXY)-N-(2-MERCAPTO-ETHYL)-ACETAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H11 Cl2 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DICA 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-02-27 
_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                        280.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NXN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1SHJ 
_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 
NXN O17  O17  O  0 1 N N N N N N 48.148 16.535 1.718  -1.486 0.002  2.244  O17  NXN 1  
NXN C12  C12  C  0 1 N N N N N N 49.366 16.458 1.846  -0.285 0.001  2.082  C12  NXN 2  
NXN N1   N1   N  0 1 N N N N N N 50.007 16.539 3.024  0.539  -0.000 3.148  N1   NXN 3  
NXN C14  C14  C  0 1 N N N N N N 49.411 17.047 4.254  -0.016 0.000  4.503  C14  NXN 4  
NXN C15  C15  C  0 1 N N N N N N 50.247 16.652 5.465  1.125  -0.001 5.522  C15  NXN 5  
NXN S19  S19  S  0 1 N N N N N N 51.414 17.985 5.801  0.437  -0.000 7.201  S19  NXN 6  
NXN C9   C9   C  0 1 N N N N N N 50.250 16.268 0.631  0.286  0.000  0.687  C9   NXN 7  
NXN O18  O18  O  0 1 N N N N N N 51.480 16.940 0.910  -0.779 0.002  -0.264 O18  NXN 8  
NXN C10  C10  C  0 1 Y N N N N N 52.624 16.866 0.149  -0.205 0.001  -1.496 C10  NXN 9  
NXN C6   C6   C  0 1 Y N N N N N 52.692 16.113 -1.026 1.175  -0.000 -1.619 C6   NXN 10 
NXN C5   C5   C  0 1 Y N N N N N 53.878 16.072 -1.756 1.757  -0.000 -2.872 C5   NXN 11 
NXN C8   C8   C  0 1 Y N N N N N 53.743 17.571 0.577  -1.001 -0.003 -2.633 C8   NXN 12 
NXN CL4  CL4  CL 0 0 N N N N N N 53.693 18.545 2.070  -2.731 -0.001 -2.483 CL4  NXN 13 
NXN C11  C11  C  0 1 Y N N N N N 54.923 17.535 -0.139 -0.415 0.001  -3.886 C11  NXN 14 
NXN C16  C16  C  0 1 Y N N N N N 54.973 16.789 -1.298 0.962  0.000  -4.005 C16  NXN 15 
NXN CL3  CL3  CL 0 0 N N N N N N 56.502 16.762 -2.194 1.695  -0.000 -5.579 CL3  NXN 16 
NXN H1   H1   H  0 1 N N N N N N 50.970 16.206 2.984  1.500  -0.001 3.018  H1   NXN 17 
NXN H141 1H14 H  0 0 N N N N N N 48.350 16.723 4.362  -0.630 -0.888 4.645  H141 NXN 18 
NXN H142 2H14 H  0 0 N N N N N N 49.247 18.149 4.208  -0.628 0.891  4.645  H142 NXN 19 
NXN H151 1H15 H  0 0 N N N N N N 50.748 15.664 5.339  1.739  0.887  5.381  H151 NXN 20 
NXN H152 2H15 H  0 0 N N N N N N 49.623 16.392 6.352  1.737  -0.892 5.381  H152 NXN 21 
NXN H19  H19  H  0 1 N N N N N N 51.935 17.739 6.556  1.574  -0.002 7.919  H19  NXN 22 
NXN H91  1H9  H  0 1 N N N N N N 49.771 16.603 -0.319 0.901  0.889  0.546  H91  NXN 23 
NXN H92  2H9  H  0 1 N N N N N N 50.387 15.198 0.349  0.898  -0.890 0.546  H92  NXN 24 
NXN H6   H6   H  0 1 N N N N N N 51.810 15.551 -1.377 1.796  -0.000 -0.736 H6   NXN 25 
NXN H5   H5   H  0 1 N N N N N N 53.949 15.480 -2.684 2.832  -0.001 -2.968 H5   NXN 26 
NXN H11  H11  H  0 1 N N N N N N 55.809 18.092 0.209  -1.034 0.002  -4.771 H11  NXN 27 
# 
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 
NXN O17 C12  DOUB N N 1  
NXN C12 N1   SING N N 2  
NXN C12 C9   SING N N 3  
NXN N1  C14  SING N N 4  
NXN N1  H1   SING N N 5  
NXN C14 C15  SING N N 6  
NXN C14 H141 SING N N 7  
NXN C14 H142 SING N N 8  
NXN C15 S19  SING N N 9  
NXN C15 H151 SING N N 10 
NXN C15 H152 SING N N 11 
NXN S19 H19  SING N N 12 
NXN C9  O18  SING N N 13 
NXN C9  H91  SING N N 14 
NXN C9  H92  SING N N 15 
NXN O18 C10  SING N N 16 
NXN C10 C6   DOUB Y N 17 
NXN C10 C8   SING Y N 18 
NXN C6  C5   SING Y N 19 
NXN C6  H6   SING N N 20 
NXN C5  C16  DOUB Y N 21 
NXN C5  H5   SING N N 22 
NXN C8  CL4  SING N N 23 
NXN C8  C11  DOUB Y N 24 
NXN C11 C16  SING Y N 25 
NXN C11 H11  SING N N 26 
NXN C16 CL3  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 
NXN SMILES           ACDLabs              10.04 "Clc1cc(Cl)ccc1OCC(=O)NCCS"                                                                     
NXN SMILES_CANONICAL CACTVS               3.341 "SCCNC(=O)COc1ccc(Cl)cc1Cl"                                                                     
NXN SMILES           CACTVS               3.341 "SCCNC(=O)COc1ccc(Cl)cc1Cl"                                                                     
NXN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1Cl)Cl)OCC(=O)NCCS"                                                                   
NXN SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1Cl)Cl)OCC(=O)NCCS"                                                                   
NXN InChI            InChI                1.03  "InChI=1S/C10H11Cl2NO2S/c11-7-1-2-9(8(12)5-7)15-6-10(14)13-3-4-16/h1-2,5,16H,3-4,6H2,(H,13,14)" 
NXN InChIKey         InChI                1.03  ZKLFUOFLXGWIIY-UHFFFAOYSA-N                                                                     
# 
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 
NXN "SYSTEMATIC NAME" ACDLabs              10.04 "2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide"  
NXN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(2,4-dichlorophenoxy)-N-(2-sulfanylethyl)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 
NXN "Create component"  2004-02-27 RCSB 
NXN "Modify descriptor" 2011-06-04 RCSB 
NXN "Modify synonyms"   2020-06-05 PDBE 
NXN "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      NXN 
_pdbx_chem_comp_synonyms.name         DICA 
_pdbx_chem_comp_synonyms.provenance   ? 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            NXN 
_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               S19 
_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      ? 
# 
