data_DK1
# 
_chem_comp.id                                    DK1 
_chem_comp.name                                  "5,7-DICHLORO-4-HYDROXYQUINOLINE-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H5 Cl2 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "DCKA; 5,7-DICHLOROKYNURENIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-03 
_chem_comp.pdbx_modified_date                    2020-05-27 
_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                        258.058 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DK1 
_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        1PBQ 
_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.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 
DK1 O1  O1  O  0 1 N N N 6.382 34.715 -19.600 2.161  0.002  3.991  O1  DK1 1  
DK1 C2  C2  C  0 1 N N N 6.966 34.961 -18.575 0.833  -0.002 3.764  C2  DK1 2  
DK1 O2  O2  O  0 1 N N N 7.957 34.269 -18.096 0.057  -0.005 4.697  O2  DK1 3  
DK1 C1  C1  C  0 1 Y N N 6.587 36.146 -17.718 0.320  -0.003 2.373  C1  DK1 4  
DK1 N1  N1  N  0 1 Y N N 5.537 36.895 -18.206 1.177  0.004  1.370  N1  DK1 5  
DK1 C10 C10 C  0 1 Y N N 5.062 38.027 -17.547 0.768  -0.000 0.100  C10 DK1 6  
DK1 C9  C9  C  0 1 Y N N 3.959 38.739 -18.131 1.695  0.002  -0.957 C9  DK1 7  
DK1 C8  C8  C  0 1 Y N N 3.498 39.871 -17.462 1.252  0.001  -2.245 C8  DK1 8  
DK1 CL2 CL2 CL 0 0 N N N 2.176 40.741 -18.112 2.403  0.005  -3.544 CL2 DK1 9  
DK1 C7  C7  C  0 1 Y N N 4.076 40.329 -16.267 -0.110 -0.003 -2.536 C7  DK1 10 
DK1 C6  C6  C  0 1 Y N N 5.134 39.640 -15.711 -1.038 -0.006 -1.537 C6  DK1 11 
DK1 CL1 CL1 CL 0 0 N N N 5.736 40.327 -14.264 -2.732 -0.012 -1.920 CL1 DK1 12 
DK1 C5  C5  C  0 1 Y N N 5.688 38.440 -16.310 -0.618 -0.005 -0.198 C5  DK1 13 
DK1 C4  C4  C  0 1 Y N N 6.817 37.634 -15.764 -1.550 -0.009 0.862  C4  DK1 14 
DK1 O3  O3  O  0 1 N N N 7.409 37.901 -14.701 -2.884 -0.014 0.619  O3  DK1 15 
DK1 C3  C3  C  0 1 Y N N 7.216 36.476 -16.544 -1.062 -0.008 2.156  C3  DK1 16 
DK1 HO1 HO1 H  0 1 N N N 5.658 35.221 -19.950 2.496  0.003  4.898  HO1 DK1 17 
DK1 H9  H9  H  0 1 N N N 3.477 38.424 -19.072 2.755  0.006  -0.749 H9  DK1 18 
DK1 H7  H7  H  0 1 N N N 3.697 41.234 -15.763 -0.436 -0.004 -3.566 H7  DK1 19 
DK1 HO3 HO3 H  0 1 N N N 8.129 37.387 -14.353 -3.162 0.910  0.569  HO3 DK1 20 
DK1 H3  H3  H  0 1 N N N 8.039 35.813 -16.228 -1.744 -0.012 2.994  H3  DK1 21 
# 
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 
DK1 O1  C2  SING N N 1  
DK1 O1  HO1 SING N N 2  
DK1 C2  O2  DOUB N N 3  
DK1 C2  C1  SING N N 4  
DK1 C1  N1  DOUB Y N 5  
DK1 C1  C3  SING Y N 6  
DK1 N1  C10 SING Y N 7  
DK1 C10 C9  DOUB Y N 8  
DK1 C10 C5  SING Y N 9  
DK1 C9  C8  SING Y N 10 
DK1 C9  H9  SING N N 11 
DK1 C8  CL2 SING N N 12 
DK1 C8  C7  DOUB Y N 13 
DK1 C7  C6  SING Y N 14 
DK1 C7  H7  SING N N 15 
DK1 C6  CL1 SING N N 16 
DK1 C6  C5  DOUB Y N 17 
DK1 C5  C4  SING Y N 18 
DK1 C4  O3  SING N N 19 
DK1 C4  C3  DOUB Y N 20 
DK1 O3  HO3 SING N N 21 
DK1 C3  H3  SING N N 22 
# 
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 
DK1 SMILES           ACDLabs              10.04 "Clc1cc2nc(cc(O)c2c(Cl)c1)C(=O)O"                                                           
DK1 SMILES_CANONICAL CACTVS               3.341 "OC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1"                                                           
DK1 SMILES           CACTVS               3.341 "OC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1"                                                           
DK1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(c2c1nc(cc2O)C(=O)O)Cl)Cl"                                                           
DK1 SMILES           "OpenEye OEToolkits" 1.5.0 "c1c(cc(c2c1nc(cc2O)C(=O)O)Cl)Cl"                                                           
DK1 InChI            InChI                1.03  "InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)" 
DK1 InChIKey         InChI                1.03  BGKFPRIGXAVYNX-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 
DK1 "SYSTEMATIC NAME" ACDLabs              10.04 "5,7-dichloro-4-hydroxyquinoline-2-carboxylic acid"  
DK1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5,7-dichloro-4-hydroxy-quinoline-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DK1 "Create component"  2003-06-03 RCSB 
DK1 "Modify descriptor" 2011-06-04 RCSB 
DK1 "Modify synonyms"   2020-05-27 PDBE 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 DK1 DCKA                         ? ? 
2 DK1 "5,7-DICHLOROKYNURENIC ACID" ? ? 
# 
