data_49I
#

_chem_comp.id                                   49I
_chem_comp.name                                 "2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C22 H19 N O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-06-30
_chem_comp.pdbx_modified_date                   2022-05-20
_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                       377.456
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    49I
_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       7P0O
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
49I  C1   C1   C  0  1  Y  N  N   2.620   -7.900  17.022   5.546   0.246  -1.791  C1   49I   1  
49I  C5   C2   C  0  1  Y  N  N   1.663   -7.309  19.164   7.431  -0.420  -0.483  C5   49I   2  
49I  C4   C3   C  0  1  Y  N  N   2.921   -7.374  19.760   6.622  -0.494   0.632  C4   49I   3  
49I  C3   C4   C  0  1  Y  N  N   4.035   -7.701  18.982   5.268  -0.199   0.542  C3   49I   4  
49I  C2   C5   C  0  1  Y  N  N   3.872   -7.947  17.619   4.730   0.175  -0.670  C2   49I   5  
49I  C6   C6   C  0  1  Y  N  N   1.521   -7.574  17.799   6.891  -0.050  -1.700  C6   49I   6  
49I  C7   C7   C  0  1  N  N  N   5.022   -8.329  16.756   3.275   0.525  -0.838  C7   49I   7  
49I  C8   C8   C  0  1  N  N  R   6.371   -7.871  17.269   2.456  -0.005   0.338  C8   49I   8  
49I  O1   O1   O  0  1  N  N  N   5.411  -10.528  15.079  -0.134  -2.471   1.245  O1   49I   9  
49I  O3   O2   O  0  1  N  N  N  11.610  -10.403  14.471  -3.497   1.901   0.023  O3   49I  10  
49I  C16  C9   C  0  1  N  N  N  10.697  -11.043  13.979  -3.635   0.694  -0.032  C16  49I  11  
49I  C17  C10  C  0  1  Y  N  N  11.041  -12.223  13.115  -4.987   0.109  -0.142  C17  49I  12  
49I  C18  C11  C  0  1  Y  N  N  12.132  -13.033  13.473  -6.109   0.940  -0.184  C18  49I  13  
49I  C19  C12  C  0  1  Y  N  N  12.483  -14.138  12.697  -7.369   0.387  -0.287  C19  49I  14  
49I  C20  C13  C  0  1  Y  N  N  11.737  -14.437  11.560  -7.522  -0.986  -0.350  C20  49I  15  
49I  C21  C14  C  0  1  Y  N  N  10.654  -13.632  11.196  -6.415  -1.815  -0.309  C21  49I  16  
49I  C22  C15  C  0  1  Y  N  N  10.297  -12.527  11.971  -5.149  -1.276  -0.212  C22  49I  17  
49I  N1   N1   N  0  1  N  N  N   9.416  -10.758  14.212  -2.554  -0.111   0.007  N1   49I  18  
49I  C13  C16  C  0  1  Y  N  N   9.004   -9.806  15.101  -1.286   0.437   0.111  C13  49I  19  
49I  C14  C17  C  0  1  Y  N  N   7.591   -9.640  15.484  -0.123  -0.290   0.159  C14  49I  20  
49I  C15  C18  C  0  1  N  N  N   6.595  -10.540  14.842  -0.079  -1.752   0.105  C15  49I  21  
49I  O2   O3   O  0  1  N  N  N   7.027  -11.429  13.952   0.008  -2.319  -0.968  O2   49I  22  
49I  C11  C19  C  0  1  Y  N  N   7.457   -8.530  16.509   1.054   0.544   0.268  C11  49I  23  
49I  C12  C20  C  0  1  Y  N  N   8.679   -7.944  16.844   0.775   1.839   0.299  C12  49I  24  
49I  S1   S1   S  0  1  Y  N  N   9.979   -8.676  15.979  -0.955   2.108   0.189  S1   49I  25  
49I  C9   C21  C  0  1  N  N  N   6.564   -8.144  18.767   3.125   0.453   1.639  C9   49I  26  
49I  C10  C22  C  0  1  N  N  N   5.387   -7.780  19.666   4.441  -0.306   1.797  C10  49I  27  
49I  H1   H1   H  0  1  N  N  N   2.505   -8.114  15.970   5.124   0.530  -2.744  H1   49I  28  
49I  H2   H2   H  0  1  N  N  N   0.797   -7.054  19.757   8.483  -0.650  -0.404  H2   49I  29  
49I  H3   H3   H  0  1  N  N  N   3.034   -7.173  20.815   7.044  -0.784   1.583  H3   49I  30  
49I  H4   H4   H  0  1  N  N  N   0.542   -7.524  17.345   7.519   0.008  -2.576  H4   49I  31  
49I  H5   H5   H  0  1  N  N  N   4.865   -7.889  15.760   3.170   1.609  -0.890  H5   49I  32  
49I  H6   H6   H  0  1  N  N  N   5.040   -9.426  16.673   2.904   0.083  -1.763  H6   49I  33  
49I  H7   H7   H  0  1  N  N  N   6.445   -6.785  17.112   2.426  -1.094   0.303  H7   49I  34  
49I  H8   H8   H  0  1  N  N  N   4.977  -11.193  14.558  -0.101  -3.434   1.159  H8   49I  35  
49I  H9   H9   H  0  1  N  N  N  12.705  -12.798  14.358  -5.990   2.012  -0.134  H9   49I  36  
49I  H10  H10  H  0  1  N  N  N  13.325  -14.755  12.975  -8.237   1.029  -0.318  H10  49I  37  
49I  H11  H11  H  0  1  N  N  N  11.996  -15.295  10.957  -8.511  -1.413  -0.430  H11  49I  38  
49I  H12  H12  H  0  1  N  N  N  10.088  -13.867  10.307  -6.542  -2.886  -0.358  H12  49I  39  
49I  H13  H13  H  0  1  N  N  N   9.454  -11.913  11.690  -4.286  -1.923  -0.180  H13  49I  40  
49I  H14  H14  H  0  1  N  N  N   8.719  -11.269  13.709  -2.664  -1.073  -0.037  H14  49I  41  
49I  H15  H15  H  0  1  N  N  N   8.795   -7.137  17.553   1.513   2.624   0.377  H15  49I  42  
49I  H16  H16  H  0  1  N  N  N   6.764   -9.219  18.891   3.322   1.524   1.594  H16  49I  43  
49I  H17  H17  H  0  1  N  N  N   7.438   -7.567  19.105   2.472   0.235   2.484  H17  49I  44  
49I  H18  H18  H  0  1  N  N  N   5.320   -8.539  20.459   4.228  -1.355   1.999  H18  49I  45  
49I  H19  H19  H  0  1  N  N  N   5.596   -6.798  20.115   5.001   0.114   2.632  H19  49I  46  
#   #
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
49I  C21  C20  DOUB  Y  N   1  
49I  C21  C22  SING  Y  N   2  
49I  C20  C19  SING  Y  N   3  
49I  C22  C17  DOUB  Y  N   4  
49I  C19  C18  DOUB  Y  N   5  
49I  C17  C18  SING  Y  N   6  
49I  C17  C16  SING  N  N   7  
49I  O2   C15  DOUB  N  N   8  
49I  C16  N1   SING  N  N   9  
49I  C16  O3   DOUB  N  N  10  
49I  N1   C13  SING  N  N  11  
49I  C15  O1   SING  N  N  12  
49I  C15  C14  SING  N  N  13  
49I  C13  C14  DOUB  Y  N  14  
49I  C13  S1   SING  Y  N  15  
49I  C14  C11  SING  Y  N  16  
49I  S1   C12  SING  Y  N  17  
49I  C11  C12  DOUB  Y  N  18  
49I  C11  C8   SING  N  N  19  
49I  C7   C8   SING  N  N  20  
49I  C7   C2   SING  N  N  21  
49I  C1   C2   DOUB  Y  N  22  
49I  C1   C6   SING  Y  N  23  
49I  C8   C9   SING  N  N  24  
49I  C2   C3   SING  Y  N  25  
49I  C6   C5   DOUB  Y  N  26  
49I  C9   C10  SING  N  N  27  
49I  C3   C10  SING  N  N  28  
49I  C3   C4   DOUB  Y  N  29  
49I  C5   C4   SING  Y  N  30  
49I  C1   H1   SING  N  N  31  
49I  C5   H2   SING  N  N  32  
49I  C4   H3   SING  N  N  33  
49I  C6   H4   SING  N  N  34  
49I  C7   H5   SING  N  N  35  
49I  C7   H6   SING  N  N  36  
49I  C8   H7   SING  N  N  37  
49I  O1   H8   SING  N  N  38  
49I  C18  H9   SING  N  N  39  
49I  C19  H10  SING  N  N  40  
49I  C20  H11  SING  N  N  41  
49I  C21  H12  SING  N  N  42  
49I  C22  H13  SING  N  N  43  
49I  N1   H14  SING  N  N  44  
49I  C12  H15  SING  N  N  45  
49I  C9   H16  SING  N  N  46  
49I  C9   H17  SING  N  N  47  
49I  C10  H18  SING  N  N  48  
49I  C10  H19  SING  N  N  49  
#   #
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
49I  InChI             InChI                 1.03   "InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m1/s1"  
49I  InChIKey          InChI                 1.03   ITAWNUSVGMPVHR-QGZVFWFLSA-N  
49I  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)c1c(NC(=O)c2ccccc2)scc1[C@@H]3CCc4ccccc4C3"  
49I  SMILES            CACTVS                3.385  "OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3"  
49I  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(=O)Nc2c(c(cs2)[C@@H]3CCc4ccccc4C3)C(=O)O"  
49I  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)C(=O)Nc2c(c(cs2)C3CCc4ccccc4C3)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          49I
_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-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic 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
49I  "Create component"  2021-06-30  PDBE  
49I  "Initial release"   2022-05-25  RCSB  
##
