data_JAL
#

_chem_comp.id                                   JAL
_chem_comp.name                                 "4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H10 Cl2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Dichlorophen
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-07
_chem_comp.pdbx_modified_date                   2021-11-19
_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                       269.123
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JAL
_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       7ERJ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
JAL  CAA  C1   C   0  1  Y  N  N  -21.794   1.357   -8.068   2.177   0.347  -0.503  CAA  JAL   1  
JAL  CAB  C2   C   0  1  Y  N  N  -21.751   0.052   -7.568   1.126  -0.493  -0.820  CAB  JAL   2  
JAL  CAC  C3   C   0  1  Y  N  N  -22.148   1.593   -9.399   3.213  -0.110   0.292  CAC  JAL   3  
JAL  CAD  C4   C   0  1  Y  N  N  -22.037  -0.989   -8.457   1.107  -1.792  -0.335  CAD  JAL   4  
JAL  CAE  C5   C   0  1  Y  N  N  -22.440   0.538  -10.253   3.198  -1.408   0.772  CAE  JAL   5  
JAL  CAF  C6   C   0  1  Y  N  N  -22.382  -0.759   -9.780   2.144  -2.247   0.467  CAF  JAL   6  
JAL  CAG  C7   C   0  1  N  N  N  -21.339  -0.261   -6.102   0.001   0.003  -1.691  CAG  JAL   7  
JAL  CAH  C8   C   0  1  Y  N  N  -22.252   0.253   -4.959  -1.127   0.497  -0.822  CAH  JAL   8  
JAL  CAI  C9   C   0  1  Y  N  N  -23.234   1.217   -5.144  -2.176  -0.345  -0.506  CAI  JAL   9  
JAL  CAJ  C10  C   0  1  Y  N  N  -22.085  -0.252   -3.669  -1.110   1.796  -0.334  CAJ  JAL  10  
JAL  CAK  C11  C   0  1  Y  N  N  -24.028   1.651   -4.075  -3.212   0.108   0.292  CAK  JAL  11  
JAL  CAL  C12  C   0  1  Y  N  N  -22.863   0.167   -2.598  -2.149   2.248   0.466  CAL  JAL  12  
JAL  CAM  C13  C   0  1  Y  N  N  -23.845   1.125   -2.802  -3.199   1.405   0.775  CAM  JAL  13  
JAL  OAN  O1   O   0  1  N  N  N  -21.980  -2.255   -7.982   0.074  -2.619  -0.645  OAN  JAL  14  
JAL  OAO  O2   O   0  1  N  N  N  -21.118  -1.187   -3.498  -0.076   2.624  -0.639  OAO  JAL  15  
JAL  CLP  CL1  CL  0  0  N  N  N  -25.271   2.850   -4.313  -4.528  -0.951   0.688  CLP  JAL  16  
JAL  CLQ  CL2  CL  0  0  N  N  N  -22.235   3.184  -10.036   4.532   0.946   0.688  CLQ  JAL  17  
JAL  H1   H1   H   0  1  N  N  N  -21.552   2.188   -7.422   2.191   1.358  -0.881  H1   JAL  18  
JAL  H2   H2   H   0  1  N  N  N  -22.711   0.730  -11.281   4.006  -1.761   1.396  H2   JAL  19  
JAL  H3   H3   H   0  1  N  N  N  -22.604  -1.588  -10.436   2.133  -3.259   0.842  H3   JAL  20  
JAL  H4   H4   H   0  1  N  N  N  -21.281  -1.355   -6.006   0.359   0.819  -2.319  H4   JAL  21  
JAL  H5   H5   H   0  1  N  N  N  -20.341   0.174   -5.943  -0.357  -0.811  -2.322  H5   JAL  22  
JAL  H6   H6   H   0  1  N  N  N  -23.388   1.638   -6.126  -2.188  -1.357  -0.882  H6   JAL  23  
JAL  H7   H7   H   0  1  N  N  N  -22.705  -0.250   -1.614  -2.138   3.258   0.847  H7   JAL  24  
JAL  H8   H8   H   0  1  N  N  N  -24.461   1.459   -1.980  -4.009   1.757   1.397  H8   JAL  25  
JAL  H9   H9   H   0  1  N  N  N  -21.731  -2.239   -7.065   0.210  -3.133  -1.453  H9   JAL  26  
JAL  H10  H10  H   0  1  N  N  N  -21.095  -1.456   -2.587  -0.210   3.139  -1.446  H10  JAL  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
JAL  CAE  CAF  DOUB  Y  N   1  
JAL  CAE  CAC  SING  Y  N   2  
JAL  CLQ  CAC  SING  N  N   3  
JAL  CAF  CAD  SING  Y  N   4  
JAL  CAC  CAA  DOUB  Y  N   5  
JAL  CAD  OAN  SING  N  N   6  
JAL  CAD  CAB  DOUB  Y  N   7  
JAL  CAA  CAB  SING  Y  N   8  
JAL  CAB  CAG  SING  N  N   9  
JAL  CAG  CAH  SING  N  N  10  
JAL  CAI  CAH  DOUB  Y  N  11  
JAL  CAI  CAK  SING  Y  N  12  
JAL  CAH  CAJ  SING  Y  N  13  
JAL  CLP  CAK  SING  N  N  14  
JAL  CAK  CAM  DOUB  Y  N  15  
JAL  CAJ  OAO  SING  N  N  16  
JAL  CAJ  CAL  DOUB  Y  N  17  
JAL  CAM  CAL  SING  Y  N  18  
JAL  CAA  H1   SING  N  N  19  
JAL  CAE  H2   SING  N  N  20  
JAL  CAF  H3   SING  N  N  21  
JAL  CAG  H4   SING  N  N  22  
JAL  CAG  H5   SING  N  N  23  
JAL  CAI  H6   SING  N  N  24  
JAL  CAL  H7   SING  N  N  25  
JAL  CAM  H8   SING  N  N  26  
JAL  OAN  H9   SING  N  N  27  
JAL  OAO  H10  SING  N  N  28  
#   #
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
JAL  InChI             InChI                 1.03   "InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2"  
JAL  InChIKey          InChI                 1.03   MDNWOSOZYLHTCG-UHFFFAOYSA-N  
JAL  SMILES_CANONICAL  CACTVS                3.385  "Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O"  
JAL  SMILES            CACTVS                3.385  "Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O"  
JAL  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1Cl)Cc2cc(ccc2O)Cl)O"  
JAL  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(c(cc1Cl)Cc2cc(ccc2O)Cl)O"  
#
_pdbx_chem_comp_identifier.comp_id          JAL
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     JAL
_pdbx_chem_comp_synonyms.name        Dichlorophen
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JAL  "Create component"  2021-05-07  PDBJ  
JAL  "Initial release"   2021-11-24  RCSB  
##
