data_OMF
#

_chem_comp.id                                   OMF
_chem_comp.name                                 "1,2,3-tris(chloranyl)-5-(3-chloranyl-4-methoxy-phenyl)benzene"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H8 Cl4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-09-26
_chem_comp.pdbx_modified_date                   2020-12-04
_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                       322.014
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OMF
_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       5GY4
_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
OMF  O1     O1   O   0  1  N  N  N   4.822  21.281   1.111  -5.304  -0.696  -0.003  O1     OMF   1  
OMF  C1     C1   C   0  1  Y  N  N   3.203  24.262  -1.286  -1.190  -0.333   0.007  C1     OMF   2  
OMF  CL1    CL1  CL  0  0  N  N  N   1.931  21.423   1.176  -4.364   2.103  -0.004  CL1    OMF   3  
OMF  C2     C2   C   0  1  Y  N  N   2.375  23.454  -0.539  -1.991   0.807   0.003  C2     OMF   4  
OMF  C3     C3   C   0  1  Y  N  N   2.943  22.471   0.249  -3.365   0.684  -0.000  C3     OMF   5  
OMF  C4     C4   C   0  1  Y  N  N   4.306  22.299   0.301  -3.951  -0.577  -0.000  C4     OMF   6  
OMF  C5     C5   C   0  1  Y  N  N   5.150  23.110  -0.443  -3.155  -1.714   0.003  C5     OMF   7  
OMF  C6     C6   C   0  1  Y  N  N   4.581  24.097  -1.234  -1.780  -1.596   0.007  C6     OMF   8  
OMF  CL2    CL2  CL  0  0  N  N  N  -1.025  26.279  -3.624   2.992   2.745   0.001  CL2    OMF   9  
OMF  CL3    CL3  CL  0  0  N  N  N   3.795  28.740  -3.802   3.464  -2.638  -0.004  CL3    OMF  10  
OMF  CL4    CL4  CL  0  0  N  N  N   0.798  28.703  -4.556   4.777   0.189  -0.004  CL4    OMF  11  
OMF  "C1'"  C7   C   0  1  Y  N  N   2.577  25.352  -2.123   0.288  -0.204   0.004  "C1'"  OMF  12  
OMF  "C2'"  C8   C   0  1  Y  N  N   1.231  25.317  -2.453   0.878   1.058   0.004  "C2'"  OMF  13  
OMF  "C3'"  C9   C   0  1  Y  N  N   0.664  26.340  -3.202   2.255   1.174   0.002  "C3'"  OMF  14  
OMF  "C4'"  C10  C   0  1  Y  N  N   1.460  27.394  -3.610   3.047   0.038  -0.000  "C4'"  OMF  15  
OMF  "C5'"  C11  C   0  1  Y  N  N   2.796  27.416  -3.274   2.464  -1.219  -0.000  "C5'"  OMF  16  
OMF  "C6'"  C12  C   0  1  Y  N  N   3.361  26.410  -2.529   1.089  -1.344   0.008  "C6'"  OMF  17  
OMF  C7     C13  C   0  1  N  N  N   6.267  21.179   1.326  -5.839  -2.022  -0.003  C7     OMF  18  
OMF  H1     H1   H   0  1  N  N  N   1.303  23.586  -0.568  -1.537   1.787   0.003  H1     OMF  19  
OMF  H2     H2   H   0  1  N  N  N   6.221  22.977  -0.407  -3.612  -2.692   0.004  H2     OMF  20  
OMF  H3     H3   H   0  1  N  N  N   5.218  24.746  -1.817  -1.162  -2.481   0.009  H3     OMF  21  
OMF  H4     H4   H   0  1  N  N  N   0.620  24.489  -2.126   0.261   1.944   0.006  H4     OMF  22  
OMF  H5     H5   H   0  1  N  N  N   4.407  26.448  -2.264   0.635  -2.324   0.013  H5     OMF  23  
OMF  H6     H6   H   0  1  N  N  N   6.481  20.324   1.985  -5.496  -2.552  -0.892  H6     OMF  24  
OMF  H7     H7   H   0  1  N  N  N   6.772  21.032   0.360  -5.500  -2.550   0.888  H7     OMF  25  
OMF  H8     H8   H   0  1  N  N  N   6.634  22.104   1.795  -6.927  -1.974  -0.006  H8     OMF  26  
#   #
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
OMF  CL4    "C4'"  SING  N  N   1  
OMF  CL3    "C5'"  SING  N  N   2  
OMF  CL2    "C3'"  SING  N  N   3  
OMF  "C4'"  "C5'"  DOUB  Y  N   4  
OMF  "C4'"  "C3'"  SING  Y  N   5  
OMF  "C5'"  "C6'"  SING  Y  N   6  
OMF  "C3'"  "C2'"  DOUB  Y  N   7  
OMF  "C6'"  "C1'"  DOUB  Y  N   8  
OMF  "C2'"  "C1'"  SING  Y  N   9  
OMF  "C1'"  C1     SING  N  N  10  
OMF  C1     C6     DOUB  Y  N  11  
OMF  C1     C2     SING  Y  N  12  
OMF  C6     C5     SING  Y  N  13  
OMF  C2     C3     DOUB  Y  N  14  
OMF  C5     C4     DOUB  Y  N  15  
OMF  C3     C4     SING  Y  N  16  
OMF  C3     CL1    SING  N  N  17  
OMF  C4     O1     SING  N  N  18  
OMF  O1     C7     SING  N  N  19  
OMF  C2     H1     SING  N  N  20  
OMF  C5     H2     SING  N  N  21  
OMF  C6     H3     SING  N  N  22  
OMF  "C2'"  H4     SING  N  N  23  
OMF  "C6'"  H5     SING  N  N  24  
OMF  C7     H6     SING  N  N  25  
OMF  C7     H7     SING  N  N  26  
OMF  C7     H8     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
OMF  InChI             InChI                 1.03   "InChI=1S/C13H8Cl4O/c1-18-12-3-2-7(4-9(12)14)8-5-10(15)13(17)11(16)6-8/h2-6H,1H3"  
OMF  InChIKey          InChI                 1.03   ZPWFINDBNFLFDF-UHFFFAOYSA-N  
OMF  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2"  
OMF  SMILES            CACTVS                3.385  "COc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2"  
OMF  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "COc1ccc(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl"  
OMF  SMILES            "OpenEye OEToolkits"  2.0.6  "COc1ccc(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          OMF
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "1,2,3-tris(chloranyl)-5-(3-chloranyl-4-methoxy-phenyl)benzene"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
OMF  "Create component"  2016-09-26  PDBJ  
OMF  "Initial release"   2020-12-09  RCSB  
##
