data_GM9
#

_chem_comp.id                                   GM9
_chem_comp.name                                 "2-[3-[[(4-~{tert}-butylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenoxy]ethanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H28 N2 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-04
_chem_comp.pdbx_modified_date                   2021-04-30
_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                       468.565
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    GM9
_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       7CX4
_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
GM9  C01  C1   C  0  1  N  N  N  89.253  112.256  118.130  -6.263   2.055   0.045  C01  GM9   1  
GM9  C02  C2   C  0  1  Y  N  N  88.196  112.689  119.158  -4.870   1.507   0.221  C02  GM9   2  
GM9  C03  C3   C  0  1  N  N  N  85.236  113.860  122.014  -0.923  -0.047   0.720  C03  GM9   3  
GM9  C04  C4   C  0  1  Y  N  N  86.271  113.458  121.020  -2.315   0.501   0.544  C04  GM9   4  
GM9  C05  C5   C  0  1  N  N  N  90.481  111.693  118.869  -6.920   2.229   1.416  C05  GM9   5  
GM9  C06  C6   C  0  1  N  N  N  89.680  113.463  117.273  -6.192   3.409  -0.663  C06  GM9   6  
GM9  C07  C7   C  0  1  N  N  N  88.766  111.153  117.165  -7.091   1.082  -0.797  C07  GM9   7  
GM9  C08  C8   C  0  1  Y  N  N  87.058  111.912  119.342  -4.681   0.285   0.840  C08  GM9   8  
GM9  C09  C9   C  0  1  Y  N  N  88.377  113.851  119.903  -3.782   2.223  -0.241  C09  GM9   9  
GM9  C10  C10  C  0  1  N  N  N  84.312  116.011  121.108  -0.013  -0.220  -1.642  C10  GM9  10  
GM9  C11  C11  C  0  1  Y  N  N  86.096  112.297  120.274  -3.404  -0.218   1.002  C11  GM9  11  
GM9  C12  C12  C  0  1  Y  N  N  87.414  114.237  120.835  -2.505   1.720  -0.079  C12  GM9  12  
GM9  C13  C13  C  0  1  Y  N  N  84.043  116.909  122.280   1.470  -0.018  -1.463  C13  GM9  13  
GM9  C14  C14  C  0  1  Y  N  N  82.962  112.832  119.570   0.615  -3.201   0.386  C14  GM9  14  
GM9  C15  C15  C  0  1  Y  N  N  82.850  116.807  122.996   1.942   1.125  -0.848  C15  GM9  15  
GM9  C16  C16  C  0  1  Y  N  N  84.992  117.861  122.645   2.357  -0.980  -1.909  C16  GM9  16  
GM9  C17  C17  C  0  1  Y  N  N  82.786  113.357  118.297   1.664  -3.713  -0.361  C17  GM9  17  
GM9  C18  C18  C  0  1  Y  N  N  83.413  111.529  119.668   0.687  -3.244   1.766  C18  GM9  18  
GM9  C19  C19  C  0  1  Y  N  N  82.612  117.653  124.079   3.307   1.310  -0.683  C19  GM9  19  
GM9  C20  C20  C  0  1  Y  N  N  84.752  118.705  123.727   3.718  -0.799  -1.745  C20  GM9  20  
GM9  C21  C21  C  0  1  Y  N  N  83.562  118.601  124.444   4.195   0.345  -1.136  C21  GM9  21  
GM9  C22  C22  C  0  1  Y  N  N  83.070  112.579  117.181   2.752  -4.250   0.310  C22  GM9  22  
GM9  C23  C23  C  0  1  Y  N  N  83.522  111.288  117.390   2.754  -4.258   1.692  C23  GM9  23  
GM9  C24  C24  C  0  1  N  N  N  80.239  117.774  124.070   5.190   2.557   0.058  C24  GM9  24  
GM9  C25  C25  C  0  1  N  N  N  79.250  118.509  124.934   5.518   3.857   0.746  C25  GM9  25  
GM9  N01  N1   N  0  1  N  N  N  84.092  114.574  121.396  -0.567  -0.859  -0.446  N01  GM9  26  
GM9  N02  N2   N  0  1  Y  N  N  83.701  110.743  118.609   1.735  -3.767   2.371  N02  GM9  27  
GM9  O01  O1   O  0  1  N  N  N  81.621  114.785  120.651  -0.745  -2.938  -1.763  O01  GM9  28  
GM9  O02  O2   O  0  1  N  N  N  82.285  112.838  122.063  -1.899  -2.736   0.445  O02  GM9  29  
GM9  O03  O3   O  0  1  N  N  N  81.455  117.559  124.785   3.773   2.434  -0.078  O03  GM9  30  
GM9  O04  O4   O  0  1  N  N  N  79.319  119.841  124.694   4.629   4.602   1.086  O04  GM9  31  
GM9  O05  O5   O  0  1  N  N  N  78.484  118.002  125.739   6.798   4.187   0.983  O05  GM9  32  
GM9  S01  S1   S  0  1  N  N  N  82.606  113.787  121.018  -0.790  -2.500  -0.413  S01  GM9  33  
GM9  H1   H1   H  0  1  N  N  N  84.858  112.956  122.513  -0.217   0.778   0.817  H1   GM9  34  
GM9  H2   H2   H  0  1  N  N  N  85.702  114.522  122.759  -0.886  -0.665   1.617  H2   GM9  35  
GM9  H3   H3   H  0  1  N  N  N  90.865  112.448  119.571  -6.330   2.922   2.015  H3   GM9  36  
GM9  H4   H4   H  0  1  N  N  N  90.192  110.789  119.425  -7.927   2.625   1.288  H4   GM9  37  
GM9  H5   H5   H  0  1  N  N  N  91.264  111.440  118.139  -6.970   1.264   1.920  H5   GM9  38  
GM9  H6   H6   H  0  1  N  N  N  90.034  114.272  117.929  -5.602   4.102  -0.063  H6   GM9  39  
GM9  H7   H7   H  0  1  N  N  N  90.490  113.161  116.593  -5.725   3.285  -1.640  H7   GM9  40  
GM9  H8   H8   H  0  1  N  N  N  88.820  113.818  116.685  -7.200   3.806  -0.791  H8   GM9  41  
GM9  H9   H9   H  0  1  N  N  N  88.452  110.272  117.743  -8.099   1.478  -0.925  H9   GM9  42  
GM9  H10  H10  H  0  1  N  N  N  87.915  111.529  116.578  -6.623   0.957  -1.774  H10  GM9  43  
GM9  H11  H11  H  0  1  N  N  N  89.585  110.873  116.486  -7.142   0.117  -0.293  H11  GM9  44  
GM9  H12  H12  H  0  1  N  N  N  86.920  111.011  118.763  -5.532  -0.277   1.197  H12  GM9  45  
GM9  H13  H13  H  0  1  N  N  N  89.262  114.453  119.759  -3.930   3.175  -0.729  H13  GM9  46  
GM9  H14  H14  H  0  1  N  N  N  85.359  116.147  120.799  -0.495   0.746  -1.794  H14  GM9  47  
GM9  H15  H15  H  0  1  N  N  N  83.646  116.306  120.284  -0.191  -0.855  -2.510  H15  GM9  48  
GM9  H16  H16  H  0  1  N  N  N  85.213  111.693  120.417  -3.256  -1.172   1.485  H16  GM9  49  
GM9  H17  H17  H  0  1  N  N  N  87.553  115.138  121.413  -1.655   2.280  -0.441  H17  GM9  50  
GM9  H18  H18  H  0  1  N  N  N  82.111  116.073  122.712   1.249   1.875  -0.496  H18  GM9  51  
GM9  H19  H19  H  0  1  N  N  N  85.914  117.945  122.089   1.986  -1.876  -2.386  H19  GM9  52  
GM9  H20  H20  H  0  1  N  N  N  82.429  114.369  118.174   1.635  -3.693  -1.441  H20  GM9  53  
GM9  H21  H21  H  0  1  N  N  N  83.543  111.113  120.656  -0.125  -2.844   2.355  H21  GM9  54  
GM9  H22  H22  H  0  1  N  N  N  85.490  119.441  124.010   4.409  -1.553  -2.094  H22  GM9  55  
GM9  H23  H23  H  0  1  N  N  N  83.377  119.256  125.283   5.258   0.486  -1.009  H23  GM9  56  
GM9  H24  H24  H  0  1  N  N  N  82.942  112.970  116.182   3.589  -4.654  -0.240  H24  GM9  57  
GM9  H25  H25  H  0  1  N  N  N  83.744  110.681  116.525   3.597  -4.675   2.222  H25  GM9  58  
GM9  H26  H26  H  0  1  N  N  N  80.448  118.370  123.169   5.653   2.542  -0.929  H26  GM9  59  
GM9  H27  H27  H  0  1  N  N  N  79.814  116.803  123.777   5.572   1.726   0.651  H27  GM9  60  
GM9  H28  H28  H  0  1  N  N  N  77.964  118.681  126.153   6.958   5.031   1.427  H28  GM9  61  
#   #
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
GM9  C07  C01  SING  N  N   1  
GM9  C22  C23  DOUB  Y  N   2  
GM9  C22  C17  SING  Y  N   3  
GM9  C06  C01  SING  N  N   4  
GM9  C23  N02  SING  Y  N   5  
GM9  C01  C05  SING  N  N   6  
GM9  C01  C02  SING  N  N   7  
GM9  C17  C14  DOUB  Y  N   8  
GM9  N02  C18  DOUB  Y  N   9  
GM9  C02  C08  DOUB  Y  N  10  
GM9  C02  C09  SING  Y  N  11  
GM9  C08  C11  SING  Y  N  12  
GM9  C14  C18  SING  Y  N  13  
GM9  C14  S01  SING  N  N  14  
GM9  C09  C12  DOUB  Y  N  15  
GM9  C11  C04  DOUB  Y  N  16  
GM9  O01  S01  DOUB  N  N  17  
GM9  C12  C04  SING  Y  N  18  
GM9  S01  N01  SING  N  N  19  
GM9  S01  O02  DOUB  N  N  20  
GM9  C04  C03  SING  N  N  21  
GM9  C10  N01  SING  N  N  22  
GM9  C10  C13  SING  N  N  23  
GM9  N01  C03  SING  N  N  24  
GM9  C13  C16  DOUB  Y  N  25  
GM9  C13  C15  SING  Y  N  26  
GM9  C16  C20  SING  Y  N  27  
GM9  C15  C19  DOUB  Y  N  28  
GM9  C20  C21  DOUB  Y  N  29  
GM9  C24  O03  SING  N  N  30  
GM9  C24  C25  SING  N  N  31  
GM9  C19  C21  SING  Y  N  32  
GM9  C19  O03  SING  N  N  33  
GM9  O04  C25  DOUB  N  N  34  
GM9  C25  O05  SING  N  N  35  
GM9  C03  H1   SING  N  N  36  
GM9  C03  H2   SING  N  N  37  
GM9  C05  H3   SING  N  N  38  
GM9  C05  H4   SING  N  N  39  
GM9  C05  H5   SING  N  N  40  
GM9  C06  H6   SING  N  N  41  
GM9  C06  H7   SING  N  N  42  
GM9  C06  H8   SING  N  N  43  
GM9  C07  H9   SING  N  N  44  
GM9  C07  H10  SING  N  N  45  
GM9  C07  H11  SING  N  N  46  
GM9  C08  H12  SING  N  N  47  
GM9  C09  H13  SING  N  N  48  
GM9  C10  H14  SING  N  N  49  
GM9  C10  H15  SING  N  N  50  
GM9  C11  H16  SING  N  N  51  
GM9  C12  H17  SING  N  N  52  
GM9  C15  H18  SING  N  N  53  
GM9  C16  H19  SING  N  N  54  
GM9  C17  H20  SING  N  N  55  
GM9  C18  H21  SING  N  N  56  
GM9  C20  H22  SING  N  N  57  
GM9  C21  H23  SING  N  N  58  
GM9  C22  H24  SING  N  N  59  
GM9  C23  H25  SING  N  N  60  
GM9  C24  H26  SING  N  N  61  
GM9  C24  H27  SING  N  N  62  
GM9  O05  H28  SING  N  N  63  
#   #
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
GM9  InChI             InChI                 1.03   "InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)"  
GM9  InChIKey          InChI                 1.03   WOHRHWDYFNWPNG-UHFFFAOYSA-N  
GM9  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)c1ccc(CN(Cc2cccc(OCC(O)=O)c2)[S](=O)(=O)c3cccnc3)cc1"  
GM9  SMILES            CACTVS                3.385  "CC(C)(C)c1ccc(CN(Cc2cccc(OCC(O)=O)c2)[S](=O)(=O)c3cccnc3)cc1"  
GM9  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)c1ccc(cc1)CN(Cc2cccc(c2)OCC(=O)O)S(=O)(=O)c3cccnc3"  
GM9  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)c1ccc(cc1)CN(Cc2cccc(c2)OCC(=O)O)S(=O)(=O)c3cccnc3"  
#
_pdbx_chem_comp_identifier.comp_id          GM9
_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       "2-[3-[[(4-~{tert}-butylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenoxy]ethanoic 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
GM9  "Create component"  2020-09-04  PDBJ  
GM9  "Initial release"   2021-05-05  RCSB  
##
