data_XXN
# 
_chem_comp.id                                    XXN 
_chem_comp.name                                  "(3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H5 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                    2024-09-27 
_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                        218.037 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XXN 
_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        7GS6 
_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_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 
XXN C4  C1  C  0 1 Y N N N N N -20.440 -7.020 -25.686 1.211  2.078  0.072  C4  XXN 1  
XXN C5  C2  C  0 1 Y N N N N N -19.380 -6.280 -25.153 -0.145 2.344  0.018  C5  XXN 2  
XXN C6  C3  C  0 1 Y N N N N N -19.602 -4.977 -24.684 -1.049 1.299  -0.077 C6  XXN 3  
XXN C7  C4  C  0 1 N N N N N N -22.806 -3.158 -24.731 -0.174 -2.348 -0.207 C7  XXN 4  
XXN N   N1  N  0 1 N N N N N N -23.043 -4.355 -25.238 0.977  -1.660 -0.118 N   XXN 5  
XXN C   C5  C  0 1 N N S N N N -21.449 -3.028 -24.378 -1.299 -1.335 -0.214 C   XXN 6  
XXN O   O1  O  0 1 N N N N N N -21.423 -2.925 -22.959 -2.157 -1.531 0.911  O   XXN 7  
XXN C1  C6  C  0 1 Y N N N N N -20.886 -4.335 -24.727 -0.594 -0.002 -0.116 C1  XXN 8  
XXN C2  C7  C  0 1 Y N N N N N -21.912 -5.089 -25.267 0.765  -0.281 -0.063 C2  XXN 9  
XXN C3  C8  C  0 1 Y N N N N N -21.696 -6.424 -25.742 1.669  0.777  0.027  C3  XXN 10 
XXN O1  O2  O  0 1 N N N N N N -23.815 -2.192 -24.569 -0.290 -3.553 -0.271 O1  XXN 11 
XXN CL  CL1 CL 0 0 N N N N N N -23.074 -7.335 -26.423 3.374  0.456  0.095  CL  XXN 12 
XXN CL1 CL2 CL 0 0 N N N N N N -18.196 -4.117 -24.030 -2.752 1.626  -0.144 CL1 XXN 13 
XXN H1  H1  H  0 1 N N N N N N -20.288 -8.027 -26.045 1.915  2.894  0.145  H1  XXN 14 
XXN H2  H2  H  0 1 N N N N N N -18.391 -6.711 -25.103 -0.499 3.364  0.049  H2  XXN 15 
XXN H3  H3  H  0 1 N N N N N N -23.936 -4.672 -25.556 1.854  -2.074 -0.095 H3  XXN 16 
XXN H4  H4  H  0 1 N N N N N N -20.938 -2.197 -24.886 -1.867 -1.401 -1.142 H4  XXN 17 
XXN H5  H5  H  0 1 N N N N N N -22.260 -2.599 -22.649 -2.589 -2.396 0.930  H5  XXN 18 
# 
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 
XXN CL C3  SING N N 1  
XXN C3 C4  DOUB Y N 2  
XXN C3 C2  SING Y N 3  
XXN C4 C5  SING Y N 4  
XXN C2 N   SING N N 5  
XXN C2 C1  DOUB Y N 6  
XXN N  C7  SING N N 7  
XXN C5 C6  DOUB Y N 8  
XXN C7 O1  DOUB N N 9  
XXN C7 C   SING N N 10 
XXN C1 C6  SING Y N 11 
XXN C1 C   SING N N 12 
XXN C6 CL1 SING N N 13 
XXN C  O   SING N N 14 
XXN C4 H1  SING N N 15 
XXN C5 H2  SING N N 16 
XXN N  H3  SING N N 17 
XXN C  H4  SING N N 18 
XXN O  H5  SING N N 19 
# 
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 
XXN SMILES           ACDLabs              12.01 "Clc1ccc(Cl)c2c1NC(=O)C2O"                                                              
XXN InChI            InChI                1.06  "InChI=1S/C8H5Cl2NO2/c9-3-1-2-4(10)6-5(3)7(12)8(13)11-6/h1-2,7,12H,(H,11,13)/t7-/m0/s1" 
XXN InChIKey         InChI                1.06  JSUBYQLEJVQEIU-ZETCQYMHSA-N                                                             
XXN SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1C(=O)Nc2c(Cl)ccc(Cl)c12"                                                       
XXN SMILES           CACTVS               3.385 "O[CH]1C(=O)Nc2c(Cl)ccc(Cl)c12"                                                         
XXN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1Cl)[C@@H](C(=O)N2)O)Cl"                                                     
XXN SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2c(c1Cl)C(C(=O)N2)O)Cl"                                                          
# 
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 
XXN "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-4,7-dichloro-3-hydroxy-1,3-dihydro-2H-indol-2-one"       
XXN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-4,7-bis(chloranyl)-3-oxidanyl-1,3-dihydroindol-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 
XXN "Create component" 2023-11-14 RCSB 
XXN "Initial release"  2024-02-14 RCSB 
XXN "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            XXN 
_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               C 
_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      ? 
# 
