data_SGG
#

_chem_comp.id                                   SGG
_chem_comp.name                                 "[(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C18 H22 Cl2 N O3 P"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-09
_chem_comp.pdbx_modified_date                   2020-06-26
_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                       402.252
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SGG
_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       6W2X
_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
SGG  C13  C1   C   0  1  Y  N  N  204.083  146.299  107.262   5.961   0.866  -0.538  C13  SGG   1  
SGG  C15  C2   C   0  1  N  N  N  204.902  141.692  109.007   2.639  -2.839  -0.980  C15  SGG   2  
SGG  C17  C3   C   0  1  N  N  S  201.967  141.203  105.283  -1.105  -0.589  -0.134  C17  SGG   3  
SGG  C20  C4   C   0  1  Y  N  N  199.024  144.409  105.020  -6.487  -0.045   0.539  C20  SGG   4  
SGG  C21  C5   C   0  1  Y  N  N  198.438  144.883  103.860  -6.795   1.114   1.226  C21  SGG   5  
SGG  C22  C6   C   0  1  Y  N  N  198.816  146.111  103.347  -7.903   1.857   0.866  C22  SGG   6  
SGG  C24  C7   C   0  1  Y  N  N  200.364  146.392  105.155  -8.395   0.283  -0.870  C24  SGG   7  
SGG  C04  C8   C   0  1  Y  N  N  205.192  145.478  107.158   5.873   0.002   0.541  C04  SGG   8  
SGG  C07  C9   C   0  1  Y  N  N  205.080  144.127  107.430   4.758  -0.802   0.694  C07  SGG   9  
SGG  C09  C10  C   0  1  Y  N  N  203.859  143.595  107.803   3.732  -0.743  -0.230  C09  SGG  10  
SGG  C11  C11  C   0  1  Y  N  N  202.749  144.416  107.911   3.819   0.118  -1.308  C11  SGG  11  
SGG  C12  C12  C   0  1  Y  N  N  202.861  145.768  107.638   4.932   0.923  -1.462  C12  SGG  12  
SGG  C14  C13  C   0  1  N  N  S  203.744  142.104  108.102   2.518  -1.620  -0.064  C14  SGG  13  
SGG  C16  C14  C   0  1  N  N  N  203.128  142.045  105.802   0.127  -1.406   0.258  C16  SGG  14  
SGG  C18  C15  C   0  1  N  N  N  201.156  142.022  104.285  -2.339  -1.158   0.568  C18  SGG  15  
SGG  C19  C16  C   0  1  N  N  N  198.608  143.056  105.586  -5.278  -0.856   0.932  C19  SGG  16  
SGG  C23  C17  C   0  1  Y  N  N  199.779  146.865  103.994  -8.703   1.441  -0.182  C23  SGG  17  
SGG  C25  C18  C   0  1  Y  N  N  199.985  145.164  105.668  -7.290  -0.464  -0.506  C25  SGG  18  
SGG  N05  N1   N   0  1  N  N  N  203.806  141.336  106.871   1.312  -0.859  -0.417  N05  SGG  19  
SGG  O06  O1   O   0  1  N  N  N  198.645  141.647  103.222  -3.653   1.174   0.190  O06  SGG  20  
SGG  O08  O2   O   0  1  N  N  N  199.177  140.382  105.263  -4.053  -0.583  -1.577  O08  SGG  21  
SGG  O10  O3   O   0  1  N  N  N  202.467  140.064  104.647  -0.919   0.772   0.258  O10  SGG  22  
SGG  P03  P1   P   0  1  N  N  N  199.347  141.700  104.553  -3.828  -0.281  -0.012  P03  SGG  23  
SGG  CL1  CL1  CL  0  0  N  N  N  204.233  148.042  106.910   7.356   1.881  -0.727  CL1  SGG  24  
SGG  CL2  CL2  CL  0  0  N  N  N  206.767  146.163  106.673   7.163  -0.071   1.701  CL2  SGG  25  
SGG  H1   H1   H   0  1  N  N  N  204.861  142.270  109.942   1.760  -3.473  -0.860  H1   SGG  26  
SGG  H2   H2   H   0  1  N  N  N  204.824  140.619  109.236   2.709  -2.509  -2.017  H2   SGG  27  
SGG  H3   H3   H   0  1  N  N  N  205.855  141.890  108.495   3.533  -3.404  -0.718  H3   SGG  28  
SGG  H4   H4   H   0  1  N  N  N  201.320  140.926  106.128  -1.247  -0.640  -1.214  H4   SGG  29  
SGG  H5   H5   H   0  1  N  N  N  197.686  144.295  103.355  -6.170   1.439   2.045  H5   SGG  30  
SGG  H6   H6   H   0  1  N  N  N  198.359  146.481  102.441  -8.144   2.762   1.403  H6   SGG  31  
SGG  H7   H7   H   0  1  N  N  N  201.116  146.980  105.660  -9.022  -0.045  -1.686  H7   SGG  32  
SGG  H8   H8   H   0  1  N  N  N  205.946  143.487  107.351   4.689  -1.475   1.535  H8   SGG  33  
SGG  H9   H9   H   0  1  N  N  N  201.797  144.002  108.208   3.017   0.163  -2.030  H9   SGG  34  
SGG  H10  H10  H   0  1  N  N  N  201.995  146.409  107.718   5.000   1.596  -2.304  H10  SGG  35  
SGG  H11  H11  H   0  1  N  N  N  202.794  141.912  108.622   2.448  -1.951   0.973  H11  SGG  36  
SGG  H12  H12  H   0  1  N  N  N  203.837  142.236  104.983   0.269  -1.355   1.337  H12  SGG  37  
SGG  H13  H13  H   0  1  N  N  N  202.743  143.002  106.184  -0.014  -2.444  -0.042  H13  SGG  38  
SGG  H14  H14  H   0  1  N  N  N  201.433  141.732  103.261  -2.430  -2.220   0.339  H14  SGG  39  
SGG  H15  H15  H   0  1  N  N  N  201.365  143.092  104.432  -2.237  -1.026   1.646  H15  SGG  40  
SGG  H16  H16  H   0  1  N  N  N  197.511  142.973  105.570  -5.090  -0.733   1.998  H16  SGG  41  
SGG  H17  H17  H   0  1  N  N  N  198.967  142.965  106.622  -5.460  -1.908   0.714  H17  SGG  42  
SGG  H18  H18  H   0  1  N  N  N  200.074  147.823  103.592  -9.570   2.022  -0.463  H18  SGG  43  
SGG  H19  H19  H   0  1  N  N  N  200.440  144.795  106.575  -7.052  -1.372  -1.039  H19  SGG  44  
SGG  H20  H20  H   0  1  N  N  N  203.364  140.450  107.012   1.180  -0.836  -1.417  H20  SGG  45  
SGG  H22  H22  H   0  1  N  N  N  198.663  139.794  104.722  -4.175  -1.520  -1.784  H22  SGG  46  
SGG  H23  H23  H   0  1  N  N  N  202.973  139.551  105.266  -0.788   0.893   1.208  H23  SGG  47  
#   #
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
SGG  O06  P03  DOUB  N  N   1  
SGG  C22  C21  DOUB  Y  N   2  
SGG  C22  C23  SING  Y  N   3  
SGG  C21  C20  SING  Y  N   4  
SGG  C23  C24  DOUB  Y  N   5  
SGG  C18  P03  SING  N  N   6  
SGG  C18  C17  SING  N  N   7  
SGG  P03  O08  SING  N  N   8  
SGG  P03  C19  SING  N  N   9  
SGG  O10  C17  SING  N  N  10  
SGG  C20  C19  SING  N  N  11  
SGG  C20  C25  DOUB  Y  N  12  
SGG  C24  C25  SING  Y  N  13  
SGG  C17  C16  SING  N  N  14  
SGG  C16  N05  SING  N  N  15  
SGG  CL2  C04  SING  N  N  16  
SGG  N05  C14  SING  N  N  17  
SGG  CL1  C13  SING  N  N  18  
SGG  C04  C13  DOUB  Y  N  19  
SGG  C04  C07  SING  Y  N  20  
SGG  C13  C12  SING  Y  N  21  
SGG  C07  C09  DOUB  Y  N  22  
SGG  C12  C11  DOUB  Y  N  23  
SGG  C09  C11  SING  Y  N  24  
SGG  C09  C14  SING  N  N  25  
SGG  C14  C15  SING  N  N  26  
SGG  C15  H1   SING  N  N  27  
SGG  C15  H2   SING  N  N  28  
SGG  C15  H3   SING  N  N  29  
SGG  C17  H4   SING  N  N  30  
SGG  C21  H5   SING  N  N  31  
SGG  C22  H6   SING  N  N  32  
SGG  C24  H7   SING  N  N  33  
SGG  C07  H8   SING  N  N  34  
SGG  C11  H9   SING  N  N  35  
SGG  C12  H10  SING  N  N  36  
SGG  C14  H11  SING  N  N  37  
SGG  C16  H12  SING  N  N  38  
SGG  C16  H13  SING  N  N  39  
SGG  C18  H14  SING  N  N  40  
SGG  C18  H15  SING  N  N  41  
SGG  C19  H16  SING  N  N  42  
SGG  C19  H17  SING  N  N  43  
SGG  C23  H18  SING  N  N  44  
SGG  C25  H19  SING  N  N  45  
SGG  N05  H20  SING  N  N  46  
SGG  O08  H22  SING  N  N  47  
SGG  O10  H23  SING  N  N  48  
#   #
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
SGG  InChI             InChI                 1.03   "InChI=1S/C18H22Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1"  
SGG  InChIKey          InChI                 1.03   ZODSPDOOCZZEIM-BBRMVZONSA-N  
SGG  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](NC[C@H](O)C[P](O)(=O)Cc1ccccc1)c2ccc(Cl)c(Cl)c2"  
SGG  SMILES            CACTVS                3.385  "C[CH](NC[CH](O)C[P](O)(=O)Cc1ccccc1)c2ccc(Cl)c(Cl)c2"  
SGG  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](c1ccc(c(c1)Cl)Cl)NC[C@@H](CP(=O)(Cc2ccccc2)O)O"  
SGG  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(c1ccc(c(c1)Cl)Cl)NCC(CP(=O)(Cc2ccccc2)O)O"  
#
_pdbx_chem_comp_identifier.comp_id          SGG
_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~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic 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
SGG  "Create component"  2020-03-09  RCSB  
SGG  "Initial release"   2020-07-01  RCSB  
##
