data_LBG
#

_chem_comp.id                                   LBG
_chem_comp.name                                 "methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H14 Cl F2 N O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-02-18
_chem_comp.pdbx_modified_date                   2019-04-12
_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                       453.844
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LBG
_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       6O0H
_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
LBG  C1   C1   C   0  1  Y  N  N  128.511  152.279  183.203  -2.022  -1.576  -0.590  C1   LBG   1  
LBG  C10  C2   C   0  1  Y  N  N  128.606  160.135  182.765   4.257  -0.049  -1.697  C10  LBG   2  
LBG  C11  C3   C   0  1  Y  N  N  128.128  160.995  181.811   5.381  -0.097  -2.497  C11  LBG   3  
LBG  C12  C4   C   0  1  Y  N  N  128.107  160.603  180.498   6.640  -0.126  -1.924  C12  LBG   4  
LBG  C13  C5   C   0  1  Y  N  N  128.551  159.356  180.138   6.780  -0.108  -0.548  C13  LBG   5  
LBG  C14  C6   C   0  1  Y  N  N  129.033  158.506  181.098   5.663  -0.060   0.261  C14  LBG   6  
LBG  C15  C7   C   0  1  Y  N  N  128.716  157.341  184.263   2.258   1.052   0.396  C15  LBG   7  
LBG  C16  C8   C   0  1  Y  N  N  127.036  154.621  182.890  -3.107   0.965  -0.282  C16  LBG   8  
LBG  C17  C9   C   0  1  Y  N  N  127.443  153.856  181.826  -3.941  -0.155  -0.324  C17  LBG   9  
LBG  C18  C10  C   0  1  N  N  N  127.091  154.271  180.481  -5.402   0.006  -0.205  C18  LBG  10  
LBG  C19  C11  C   0  1  N  N  N  125.569  155.490  179.360  -7.633  -0.841  -0.123  C19  LBG  11  
LBG  C2   C12  C   0  1  Y  N  N  128.124  153.022  184.277  -1.196  -0.457  -0.554  C2   LBG  12  
LBG  C20  C13  C   0  1  Y  N  N  128.170  152.699  181.946  -3.388  -1.429  -0.479  C20  LBG  13  
LBG  C3   C14  C   0  1  Y  N  N  127.413  154.172  184.125  -1.743   0.811  -0.399  C3   LBG  14  
LBG  C4   C15  C   0  1  Y  N  N  129.232  156.460  185.174   1.135   1.095   1.207  C4   LBG  15  
LBG  C5   C16  C   0  1  Y  N  N  130.582  156.260  185.231   0.941   0.119   2.179  C5   LBG  16  
LBG  C6   C17  C   0  1  Y  N  N  131.445  156.893  184.387   1.866  -0.896   2.340  C6   LBG  17  
LBG  C7   C18  C   0  1  Y  N  N  130.910  157.743  183.467   2.990  -0.946   1.535  C7   LBG  18  
LBG  C8   C19  C   0  1  Y  N  N  129.565  157.987  183.397   3.188   0.026   0.554  C8   LBG  19  
LBG  C9   C20  C   0  1  Y  N  N  129.066  158.894  182.411   4.392  -0.025  -0.311  C9   LBG  20  
LBG  F1   F1   F   0  1  N  N  N  131.090  155.414  186.131  -0.155   0.164   2.969  F1   LBG  21  
LBG  F2   F2   F   0  1  N  N  N  131.749  158.371  182.639   3.892  -1.938   1.695  F2   LBG  22  
LBG  N1   N1   N   0  1  N  N  N  128.427  155.753  186.114   0.197   2.122   1.047  N1   LBG  23  
LBG  O1   O1   O   0  1  N  N  N  128.466  152.603  185.532   0.148  -0.604  -0.669  O1   LBG  24  
LBG  O2   O2   O   0  1  N  N  N  126.007  156.057  185.196   0.229   2.077  -1.420  O2   LBG  25  
LBG  O3   O3   O   0  1  N  N  N  126.600  154.000  186.523  -1.541   3.352  -0.201  O3   LBG  26  
LBG  O4   O4   O   0  1  N  N  N  127.434  153.674  179.474  -5.882   1.114  -0.071  O4   LBG  27  
LBG  O5   O5   O   0  1  N  N  N  126.312  155.373  180.563  -6.205  -1.075  -0.246  O5   LBG  28  
LBG  S1   S1   S   0  1  N  N  N  126.962  155.042  185.586  -0.691   2.223  -0.347  S1   LBG  29  
LBG  CL1  CL1  CL  0  0  N  N  N  129.418  150.846  183.458  -1.332  -3.157  -0.783  CL1  LBG  30  
LBG  H1   H1   H   0  1  N  N  N  128.620  160.437  183.802   3.275  -0.025  -2.146  H1   LBG  31  
LBG  H2   H2   H   0  1  N  N  N  127.770  161.975  182.092   5.277  -0.111  -3.572  H2   LBG  32  
LBG  H3   H3   H   0  1  N  N  N  127.738  161.280  179.742   7.516  -0.164  -2.554  H3   LBG  33  
LBG  H4   H4   H   0  1  N  N  N  128.521  159.046  179.104   7.765  -0.132  -0.106  H4   LBG  34  
LBG  H5   H5   H   0  1  N  N  N  129.389  157.525  180.818   5.773  -0.047   1.335  H5   LBG  35  
LBG  H6   H6   H   0  1  N  N  N  127.653  157.527  184.225   2.410   1.809  -0.359  H6   LBG  36  
LBG  H7   H7   H   0  1  N  N  N  126.454  155.522  182.760  -3.531   1.951  -0.163  H7   LBG  37  
LBG  H8   H8   H   0  1  N  N  N  124.928  156.383  179.409  -7.967  -0.198  -0.937  H8   LBG  38  
LBG  H9   H9   H   0  1  N  N  N  126.261  155.582  178.510  -8.163  -1.793  -0.171  H9   LBG  39  
LBG  H10  H10  H   0  1  N  N  N  124.942  154.596  179.228  -7.841  -0.357   0.832  H10  LBG  40  
LBG  H11  H11  H   0  1  N  N  N  128.465  152.135  181.073  -4.029  -2.298  -0.512  H11  LBG  41  
LBG  H12  H12  H   0  1  N  N  N  132.511  156.727  184.445   1.711  -1.652   3.096  H12  LBG  42  
LBG  H13  H13  H   0  1  N  N  N  128.992  155.017  186.488   0.066   2.774   1.753  H13  LBG  43  
LBG  H14  H14  H   0  1  N  N  N  127.884  153.001  186.169   0.463  -0.646  -1.582  H14  LBG  44  
#   #
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
LBG  C19  O5   SING  N  N   1  
LBG  O4   C18  DOUB  N  N   2  
LBG  C13  C12  DOUB  Y  N   3  
LBG  C13  C14  SING  Y  N   4  
LBG  C18  O5   SING  N  N   5  
LBG  C18  C17  SING  N  N   6  
LBG  C12  C11  SING  Y  N   7  
LBG  C14  C9   DOUB  Y  N   8  
LBG  C11  C10  DOUB  Y  N   9  
LBG  C17  C20  DOUB  Y  N  10  
LBG  C17  C16  SING  Y  N  11  
LBG  C20  C1   SING  Y  N  12  
LBG  C9   C10  SING  Y  N  13  
LBG  C9   C8   SING  N  N  14  
LBG  F2   C7   SING  N  N  15  
LBG  C16  C3   DOUB  Y  N  16  
LBG  C1   CL1  SING  N  N  17  
LBG  C1   C2   DOUB  Y  N  18  
LBG  C8   C7   DOUB  Y  N  19  
LBG  C8   C15  SING  Y  N  20  
LBG  C7   C6   SING  Y  N  21  
LBG  C3   C2   SING  Y  N  22  
LBG  C3   S1   SING  N  N  23  
LBG  C15  C4   DOUB  Y  N  24  
LBG  C2   O1   SING  N  N  25  
LBG  C6   C5   DOUB  Y  N  26  
LBG  C4   C5   SING  Y  N  27  
LBG  C4   N1   SING  N  N  28  
LBG  O2   S1   DOUB  N  N  29  
LBG  C5   F1   SING  N  N  30  
LBG  S1   N1   SING  N  N  31  
LBG  S1   O3   DOUB  N  N  32  
LBG  C10  H1   SING  N  N  33  
LBG  C11  H2   SING  N  N  34  
LBG  C12  H3   SING  N  N  35  
LBG  C13  H4   SING  N  N  36  
LBG  C14  H5   SING  N  N  37  
LBG  C15  H6   SING  N  N  38  
LBG  C16  H7   SING  N  N  39  
LBG  C19  H8   SING  N  N  40  
LBG  C19  H9   SING  N  N  41  
LBG  C19  H10  SING  N  N  42  
LBG  C20  H11  SING  N  N  43  
LBG  C6   H12  SING  N  N  44  
LBG  N1   H13  SING  N  N  45  
LBG  O1   H14  SING  N  N  46  
#   #
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
LBG  SMILES            ACDLabs               12.01  "c1(Cl)c(O)c(cc(c1)C(OC)=O)S(Nc2cc(c(cc2F)F)c3ccccc3)(=O)=O"  
LBG  InChI             InChI                 1.03   "InChI=1S/C20H14ClF2NO5S/c1-29-20(26)12-7-14(21)19(25)18(8-12)30(27,28)24-17-9-13(15(22)10-16(17)23)11-5-3-2-4-6-11/h2-10,24-25H,1H3"  
LBG  InChIKey          InChI                 1.03   YSTSHUWHIDBZAK-UHFFFAOYSA-N  
LBG  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)c1cc(Cl)c(O)c(c1)[S](=O)(=O)Nc2cc(c(F)cc2F)c3ccccc3"  
LBG  SMILES            CACTVS                3.385  "COC(=O)c1cc(Cl)c(O)c(c1)[S](=O)(=O)Nc2cc(c(F)cc2F)c3ccccc3"  
LBG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COC(=O)c1cc(c(c(c1)Cl)O)S(=O)(=O)Nc2cc(c(cc2F)F)c3ccccc3"  
LBG  SMILES            "OpenEye OEToolkits"  2.0.7  "COC(=O)c1cc(c(c(c1)Cl)O)S(=O)(=O)Nc2cc(c(cc2F)F)c3ccccc3"  
#   #
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
LBG  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl 3-chloro-5-[(4,6-difluoro[1,1'-biphenyl]-3-yl)sulfamoyl]-4-hydroxybenzoate"  
LBG  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "methyl 3-[[2,4-bis(fluoranyl)-5-phenyl-phenyl]sulfamoyl]-5-chloranyl-4-oxidanyl-benzoate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
LBG  "Create component"  2019-02-18  RCSB  
LBG  "Initial release"   2019-04-17  RCSB  
##
