data_HXX
#

_chem_comp.id                                   HXX
_chem_comp.name                                 "3,6-dichloro-2-hydroxybenzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H4 Cl2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3,6 dichlorosalicylic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-03-13
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       207.011
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HXX
_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       3GL0
_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
HXX  C2      C2      C   0  1  Y  N  N  -44.521  21.153  8.741   0.837  -0.610  -0.026  C2      HXX   1  
HXX  C3      C3      C   0  1  Y  N  N  -44.848  19.835  9.048   1.782   0.405   0.004  C3      HXX   2  
HXX  C4      C4      C   0  1  Y  N  N  -43.949  18.798  8.883   1.380   1.726   0.033  C4      HXX   3  
HXX  C5      C5      C   0  1  Y  N  N  -42.689  19.058  8.366   0.033   2.049   0.033  C5      HXX   4  
HXX  C6      C6      C   0  1  Y  N  N  -42.352  20.361  8.101  -0.921   1.054   0.003  C6      HXX   5  
HXX  "O1'"   "O1'"   O   0  1  N  N  N  -43.048  23.146  6.644  -1.956  -1.769  -1.132  "O1'"   HXX   6  
HXX  "C1'"   "C1'"   C   0  1  N  N  N  -42.926  22.812  7.851  -1.541  -1.358  -0.066  "C1'"   HXX   7  
HXX  "O2'"   "O2'"   O   0  1  N  N  N  -42.547  23.610  8.744  -2.008  -1.879   1.085  "O2'"   HXX   8  
HXX  C1      C1      C   0  1  Y  N  N  -43.272  21.399  8.231  -0.528  -0.289  -0.033  C1      HXX   9  
HXX  O2      O2      O   0  1  N  N  N  -45.418  22.178  8.941   1.231  -1.908  -0.055  O2      HXX  10  
HXX  CL1     CL1     CL  0  0  N  N  N  -46.444  19.490  9.747   3.474   0.014   0.005  CL1     HXX  11  
HXX  CL2     CL2     CL  0  0  N  N  N  -40.793  20.736  7.319  -2.608   1.465   0.003  CL2     HXX  12  
HXX  H4      H4      H   0  1  N  N  N  -44.227  17.790  9.155   2.120   2.512   0.057  H4      HXX  13  
HXX  H5      H5      H   0  1  N  N  N  -41.991  18.256  8.177  -0.272   3.085   0.057  H5      HXX  14  
HXX  "HO2'"  "HO2'"  H   0  0  N  N  N  -42.380  24.462  8.358  -2.672  -2.578   1.013  "HO2'"  HXX  15  
HXX  HO2     HO2     H   0  1  N  N  N  -45.625  22.243  9.866   1.340  -2.306   0.820  HO2     HXX  16  
#   #
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
HXX  C1     C2      DOUB  Y  N   1  
HXX  C2     O2      SING  N  N   2  
HXX  C2     C3      SING  Y  N   3  
HXX  C4     C3      DOUB  Y  N   4  
HXX  C3     CL1     SING  N  N   5  
HXX  C5     C4      SING  Y  N   6  
HXX  C4     H4      SING  N  N   7  
HXX  C6     C5      DOUB  Y  N   8  
HXX  C5     H5      SING  N  N   9  
HXX  CL2    C6      SING  N  N  10  
HXX  C6     C1      SING  Y  N  11  
HXX  "O1'"  "C1'"   DOUB  N  N  12  
HXX  "C1'"  C1      SING  N  N  13  
HXX  "C1'"  "O2'"   SING  N  N  14  
HXX  "O2'"  "HO2'"  SING  N  N  15  
HXX  O2     HO2     SING  N  N  16  
#   #
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
HXX  SMILES            ACDLabs               10.04  "Clc1ccc(Cl)c(C(=O)O)c1O"  
HXX  SMILES_CANONICAL  CACTVS                3.341  "OC(=O)c1c(Cl)ccc(Cl)c1O"  
HXX  SMILES            CACTVS                3.341  "OC(=O)c1c(Cl)ccc(Cl)c1O"  
HXX  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(c(c(c1Cl)C(=O)O)O)Cl"  
HXX  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(c(c(c1Cl)C(=O)O)O)Cl"  
HXX  InChI             InChI                 1.03   "InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)"  
HXX  InChIKey          InChI                 1.03   FKIKPQHMWFZFEB-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
HXX  "SYSTEMATIC NAME"  ACDLabs               10.04  "3,6-dichloro-2-hydroxybenzoic acid"  
HXX  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "3,6-dichloro-2-hydroxy-benzoic 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
HXX  "Create component"      2009-03-13  RCSB  
HXX  "Modify aromatic_flag"  2011-06-04  RCSB  
HXX  "Modify descriptor"     2011-06-04  RCSB  
HXX  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HXX
_pdbx_chem_comp_synonyms.name        "3,6 dichlorosalicylic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
