data_7SW
#

_chem_comp.id                                   7SW
_chem_comp.name                                 "3-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-methylpropyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propanoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H53 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-10-22
_chem_comp.pdbx_modified_date                   2022-03-04
_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                       503.757
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    7SW
_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       7VQP
_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
7SW  C10   C1   C  0  1  N  N  S  11.034   2.305  27.824  -4.144   1.305  -1.030  C10   7SW   1  
7SW  C13   C2   C  0  1  N  N  R  12.900   5.236  25.002  -0.103   0.241  -0.177  C13   7SW   2  
7SW  C15   C3   C  0  1  N  N  N  14.591   3.659  24.294   0.082   1.625   1.765  C15   7SW   3  
7SW  C17   C4   C  0  1  N  N  R  13.308   5.634  23.539   1.186  -0.206   0.504  C17   7SW   4  
7SW  C20   C5   C  0  1  N  N  R  13.582   7.109  23.150   2.374  -0.037  -0.446  C20   7SW   5  
7SW  C21   C6   C  0  1  N  N  N  12.413   7.986  23.630   2.220  -0.994  -1.629  C21   7SW   6  
7SW  C22   C7   C  0  1  N  N  N  13.644   7.141  21.598   3.672  -0.352   0.300  C22   7SW   7  
7SW  C24   C8   C  0  1  N  N  N  14.206   8.198  19.377   6.146  -0.374   0.123  C24   7SW   8  
7SW  C26   C9   C  0  1  N  N  N  12.505   7.840  16.439   9.771  -0.208  -0.686  C26   7SW   9  
7SW  C02   C10  C  0  1  N  N  N   8.687   1.637  27.134  -5.531  -0.766  -0.867  C02   7SW  10  
7SW  C03   C11  C  0  1  N  N  R   9.088   0.190  27.020  -6.377  -0.114   0.229  C03   7SW  11  
7SW  C04   C12  C  0  1  N  N  N  10.549   0.089  26.622  -5.517   0.880   1.013  C04   7SW  12  
7SW  C05   C13  C  0  1  N  N  R  11.479   0.835  27.603  -4.991   1.959   0.064  C05   7SW  13  
7SW  C01   C14  C  0  1  N  N  N   9.530   2.415  28.162  -5.005   0.313  -1.815  C01   7SW  14  
7SW  C31   C15  C  0  1  N  N  N   8.207  -0.518  25.970  -6.902  -1.193   1.178  C31   7SW  15  
7SW  C06   C16  C  0  1  N  N  N  12.937   0.693  27.215  -4.132   2.953   0.849  C06   7SW  16  
7SW  C07   C17  C  0  1  N  N  N  13.291   1.463  25.939  -2.951   2.217   1.485  C07   7SW  17  
7SW  C08   C18  C  0  1  N  N  R  12.939   2.929  26.159  -2.105   1.569   0.388  C08   7SW  18  
7SW  C09   C19  C  0  1  N  N  S  11.445   3.141  26.555  -2.969   0.565  -0.390  C09   7SW  19  
7SW  C14   C20  C  0  1  N  N  S  13.203   3.721  24.890  -0.953   0.793   0.999  C14   7SW  20  
7SW  C12   C21  C  0  1  N  N  N  11.499   5.482  25.547  -0.917  -0.838  -0.859  C12   7SW  21  
7SW  C11   C22  C  0  1  N  N  N  11.178   4.644  26.781  -2.160  -0.161  -1.460  C11   7SW  22  
7SW  C16   C23  C  0  1  N  N  N  14.628   4.849  23.323   1.347   0.724   1.730  C16   7SW  23  
7SW  C32   C24  C  0  1  N  N  N   7.201  -1.576  26.609  -7.897  -2.086   0.435  C32   7SW  24  
7SW  C33   C25  C  0  1  N  N  N   6.200  -0.803  27.525  -8.986  -1.219  -0.199  C33   7SW  25  
7SW  O42   O1   O  0  1  N  N  N   7.884  -2.617  27.321  -7.212  -2.814  -0.587  O42   7SW  26  
7SW  C34   C26  C  0  1  N  N  N   6.423  -2.291  25.476  -8.536  -3.068   1.419  C34   7SW  27  
7SW  C19   C27  C  0  1  N  N  N  11.731   2.788  29.112  -3.614   2.382  -1.978  C19   7SW  28  
7SW  C18   C28  C  0  1  N  N  N  13.861   5.841  26.026   0.199   1.366  -1.169  C18   7SW  29  
7SW  C23   C29  C  0  1  N  N  N  14.039   8.497  20.933   4.867  -0.064  -0.612  C23   7SW  30  
7SW  N41   N1   N  0  1  N  N  N  13.558   8.939  18.463   7.334  -0.194  -0.488  N41   7SW  31  
7SW  C25   C30  C  0  1  N  N  N  13.664   8.695  17.005   8.577  -0.496   0.226  C25   7SW  32  
7SW  O43   O2   O  0  1  N  N  N  14.893   7.222  19.021   6.106  -0.785   1.263  O43   7SW  33  
7SW  C27   C31  C  0  1  N  N  N  12.469   7.818  14.885  11.050  -0.518   0.049  C27   7SW  34  
7SW  O44   O3   O  0  1  N  N  N  12.369   8.872  14.223  12.233  -0.339  -0.559  O44   7SW  35  
7SW  O45   O4   O  0  1  N  N  N  12.547   6.744  14.217  11.010  -0.928   1.185  O45   7SW  36  
7SW  H152  H1   H  0  0  N  N  N  14.745   2.711  23.758   0.269   2.571   1.256  H152  7SW  37  
7SW  H151  H2   H  0  0  N  N  N  15.358   3.767  25.075  -0.244   1.798   2.790  H151  7SW  38  
7SW  H171  H3   H  0  0  N  N  N  12.550   5.230  22.852   1.104  -1.244   0.824  H171  7SW  39  
7SW  H201  H4   H  0  0  N  N  N  14.533   7.454  23.582   2.404   0.990  -0.811  H201  7SW  40  
7SW  H213  H5   H  0  0  N  N  N  12.366   7.966  24.729   3.099  -0.924  -2.270  H213  7SW  41  
7SW  H211  H6   H  0  0  N  N  N  12.567   9.020  23.289   2.121  -2.015  -1.260  H211  7SW  42  
7SW  H212  H7   H  0  0  N  N  N  11.470   7.599  23.216   1.332  -0.726  -2.201  H212  7SW  43  
7SW  H222  H8   H  0  0  N  N  N  12.649   6.863  21.220   3.738   0.269   1.193  H222  7SW  44  
7SW  H221  H9   H  0  0  N  N  N  14.380   6.388  21.280   3.680  -1.403   0.587  H221  7SW  45  
7SW  H262  H10  H  0  0  N  N  N  11.554   8.253  16.806   9.705  -0.829  -1.579  H262  7SW  46  
7SW  H261  H11  H  0  0  N  N  N  12.621   6.808  16.802   9.763   0.844  -0.973  H261  7SW  47  
7SW  H022  H12  H  0  0  N  N  N   8.807   2.113  26.150  -4.691  -1.292  -0.413  H022  7SW  48  
7SW  H021  H13  H  0  0  N  N  N   7.631   1.685  27.438  -6.144  -1.474  -1.425  H021  7SW  49  
7SW  H031  H14  H  0  0  N  N  N   8.945  -0.304  27.993  -7.217   0.411  -0.224  H031  7SW  50  
7SW  H041  H15  H  0  0  N  N  N  10.837  -0.972  26.600  -6.120   1.345   1.793  H041  7SW  51  
7SW  H042  H16  H  0  0  N  N  N  10.673   0.523  25.619  -4.677   0.355   1.467  H042  7SW  52  
7SW  H051  H17  H  0  0  N  N  N  11.365   0.333  28.575  -5.831   2.484  -0.391  H051  7SW  53  
7SW  H011  H18  H  0  0  N  N  N   9.232   3.474  28.147  -5.845   0.839  -2.268  H011  7SW  54  
7SW  H012  H19  H  0  0  N  N  N   9.353   1.998  29.165  -4.403  -0.152  -2.596  H012  7SW  55  
7SW  H312  H20  H  0  0  N  N  N   8.863  -1.043  25.260  -6.069  -1.798   1.537  H312  7SW  56  
7SW  H311  H21  H  0  0  N  N  N   7.621   0.243  25.434  -7.399  -0.721   2.025  H311  7SW  57  
7SW  H062  H22  H  0  0  N  N  N  13.155  -0.373  27.054  -3.760   3.723   0.174  H062  7SW  58  
7SW  H061  H23  H  0  0  N  N  N  13.558   1.074  28.039  -4.735   3.415   1.630  H061  7SW  59  
7SW  H072  H24  H  0  0  N  N  N  12.715   1.064  25.091  -2.340   2.925   2.045  H072  7SW  60  
7SW  H071  H25  H  0  0  N  N  N  14.367   1.365  25.730  -3.324   1.446   2.159  H071  7SW  61  
7SW  H081  H26  H  0  0  N  N  N  13.571   3.328  26.966  -1.732   2.336  -0.291  H081  7SW  62  
7SW  H091  H27  H  0  0  N  N  N  10.820   2.805  25.714  -3.370  -0.170   0.308  H091  7SW  63  
7SW  H141  H28  H  0  0  N  N  N  12.516   3.327  24.127  -1.330  -0.015   1.627  H141  7SW  64  
7SW  H121  H29  H  0  0  N  N  N  11.409   6.545  25.814  -0.328  -1.302  -1.651  H121  7SW  65  
7SW  H122  H30  H  0  0  N  N  N  10.770   5.239  24.760  -1.219  -1.591  -0.131  H122  7SW  66  
7SW  H112  H31  H  0  0  N  N  N  11.802   4.992  27.617  -2.788  -0.919  -1.928  H112  7SW  67  
7SW  H111  H32  H  0  0  N  N  N  10.116   4.780  27.035  -1.845   0.557  -2.217  H111  7SW  68  
7SW  H162  H33  H  0  0  N  N  N  14.692   4.491  22.285   2.242   1.337   1.621  H162  7SW  69  
7SW  H161  H34  H  0  0  N  N  N  15.493   5.492  23.543   1.407   0.132   2.644  H161  7SW  70  
7SW  H332  H35  H  0  0  N  N  N   6.754  -0.296  28.329  -8.531  -0.519  -0.901  H332  7SW  71  
7SW  H333  H36  H  0  0  N  N  N   5.657  -0.056  26.927  -9.695  -1.855  -0.729  H333  7SW  72  
7SW  H331  H37  H  0  0  N  N  N   5.483  -1.512  27.965  -9.508  -0.664   0.580  H331  7SW  73  
7SW  H421  H38  H  0  0  N  N  N   8.383  -2.238  28.035  -7.783  -3.402  -1.100  H421  7SW  74  
7SW  H342  H39  H  0  0  N  N  N   5.727  -3.022  25.913  -9.058  -2.513   2.199  H342  7SW  75  
7SW  H343  H40  H  0  0  N  N  N   5.857  -1.548  24.895  -9.245  -3.704   0.889  H343  7SW  76  
7SW  H341  H41  H  0  0  N  N  N   7.133  -2.810  24.815  -7.760  -3.686   1.871  H341  7SW  77  
7SW  H191  H42  H  0  0  N  N  N  11.405   2.168  29.960  -4.452   2.910  -2.434  H191  7SW  78  
7SW  H192  H43  H  0  0  N  N  N  12.821   2.703  28.993  -3.001   3.089  -1.419  H192  7SW  79  
7SW  H193  H44  H  0  0  N  N  N  11.464   3.838  29.302  -3.011   1.916  -2.757  H193  7SW  80  
7SW  H181  H45  H  0  0  N  N  N  13.551   5.546  27.039  -0.734   1.740  -1.589  H181  7SW  81  
7SW  H182  H46  H  0  0  N  N  N  14.880   5.475  25.833   0.717   2.175  -0.654  H182  7SW  82  
7SW  H183  H47  H  0  0  N  N  N  13.843   6.938  25.942   0.830   0.983  -1.971  H183  7SW  83  
7SW  H232  H48  H  0  0  N  N  N  14.986   8.866  21.354   4.800  -0.685  -1.505  H232  7SW  84  
7SW  H231  H49  H  0  0  N  N  N  13.249   9.245  21.095   4.859   0.988  -0.900  H231  7SW  85  
7SW  H411  H50  H  0  0  N  N  N  12.978   9.689  18.781   7.366   0.134  -1.400  H411  7SW  86  
7SW  H252  H51  H  0  0  N  N  N  14.612   8.173  16.807   8.585  -1.548   0.514  H252  7SW  87  
7SW  H251  H52  H  0  0  N  N  N  13.666   9.666  16.488   8.643   0.125   1.119  H251  7SW  88  
7SW  H1    H53  H  0  1  N  N  N  12.370   8.665  13.296  13.026  -0.552  -0.048  H1    7SW  89  
#   #
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
7SW  O45  C27   DOUB  N  N   1  
7SW  O44  C27   SING  N  N   2  
7SW  C27  C26   SING  N  N   3  
7SW  C26  C25   SING  N  N   4  
7SW  C25  N41   SING  N  N   5  
7SW  N41  C24   SING  N  N   6  
7SW  O43  C24   DOUB  N  N   7  
7SW  C24  C23   SING  N  N   8  
7SW  C23  C22   SING  N  N   9  
7SW  C22  C20   SING  N  N  10  
7SW  C20  C17   SING  N  N  11  
7SW  C20  C21   SING  N  N  12  
7SW  C16  C17   SING  N  N  13  
7SW  C16  C15   SING  N  N  14  
7SW  C17  C13   SING  N  N  15  
7SW  C15  C14   SING  N  N  16  
7SW  C14  C13   SING  N  N  17  
7SW  C14  C08   SING  N  N  18  
7SW  C13  C12   SING  N  N  19  
7SW  C13  C18   SING  N  N  20  
7SW  C34  C32   SING  N  N  21  
7SW  C12  C11   SING  N  N  22  
7SW  C07  C08   SING  N  N  23  
7SW  C07  C06   SING  N  N  24  
7SW  C31  C32   SING  N  N  25  
7SW  C31  C03   SING  N  N  26  
7SW  C08  C09   SING  N  N  27  
7SW  C09  C11   SING  N  N  28  
7SW  C09  C10   SING  N  N  29  
7SW  C32  O42   SING  N  N  30  
7SW  C32  C33   SING  N  N  31  
7SW  C04  C03   SING  N  N  32  
7SW  C04  C05   SING  N  N  33  
7SW  C03  C02   SING  N  N  34  
7SW  C02  C01   SING  N  N  35  
7SW  C06  C05   SING  N  N  36  
7SW  C05  C10   SING  N  N  37  
7SW  C10  C01   SING  N  N  38  
7SW  C10  C19   SING  N  N  39  
7SW  C15  H152  SING  N  N  40  
7SW  C15  H151  SING  N  N  41  
7SW  C17  H171  SING  N  N  42  
7SW  C20  H201  SING  N  N  43  
7SW  C21  H213  SING  N  N  44  
7SW  C21  H211  SING  N  N  45  
7SW  C21  H212  SING  N  N  46  
7SW  C22  H222  SING  N  N  47  
7SW  C22  H221  SING  N  N  48  
7SW  C26  H262  SING  N  N  49  
7SW  C26  H261  SING  N  N  50  
7SW  C02  H022  SING  N  N  51  
7SW  C02  H021  SING  N  N  52  
7SW  C03  H031  SING  N  N  53  
7SW  C04  H041  SING  N  N  54  
7SW  C04  H042  SING  N  N  55  
7SW  C05  H051  SING  N  N  56  
7SW  C01  H011  SING  N  N  57  
7SW  C01  H012  SING  N  N  58  
7SW  C31  H312  SING  N  N  59  
7SW  C31  H311  SING  N  N  60  
7SW  C06  H062  SING  N  N  61  
7SW  C06  H061  SING  N  N  62  
7SW  C07  H072  SING  N  N  63  
7SW  C07  H071  SING  N  N  64  
7SW  C08  H081  SING  N  N  65  
7SW  C09  H091  SING  N  N  66  
7SW  C14  H141  SING  N  N  67  
7SW  C12  H121  SING  N  N  68  
7SW  C12  H122  SING  N  N  69  
7SW  C11  H112  SING  N  N  70  
7SW  C11  H111  SING  N  N  71  
7SW  C16  H162  SING  N  N  72  
7SW  C16  H161  SING  N  N  73  
7SW  C33  H332  SING  N  N  74  
7SW  C33  H333  SING  N  N  75  
7SW  C33  H331  SING  N  N  76  
7SW  O42  H421  SING  N  N  77  
7SW  C34  H342  SING  N  N  78  
7SW  C34  H343  SING  N  N  79  
7SW  C34  H341  SING  N  N  80  
7SW  C19  H191  SING  N  N  81  
7SW  C19  H192  SING  N  N  82  
7SW  C19  H193  SING  N  N  83  
7SW  C18  H181  SING  N  N  84  
7SW  C18  H182  SING  N  N  85  
7SW  C18  H183  SING  N  N  86  
7SW  C23  H232  SING  N  N  87  
7SW  C23  H231  SING  N  N  88  
7SW  N41  H411  SING  N  N  89  
7SW  C25  H252  SING  N  N  90  
7SW  C25  H251  SING  N  N  91  
7SW  O44  H1    SING  N  N  92  
#   #
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
7SW  InChI             InChI                 1.03   "InChI=1S/C31H53NO4/c1-20(6-11-27(33)32-17-14-28(34)35)24-9-10-25-23-8-7-22-18-21(19-29(2,3)36)12-15-30(22,4)26(23)13-16-31(24,25)5/h20-26,36H,6-19H2,1-5H3,(H,32,33)(H,34,35)/t20-,21-,22-,23+,24-,25+,26+,30+,31-/m1/s1"  
7SW  InChIKey          InChI                 1.03   ZDSAGRUYIZLIJR-XARXUAFMSA-N  
7SW  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](CCC(=O)NCCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)CC(C)(C)O"  
7SW  SMILES            CACTVS                3.385  "C[CH](CCC(=O)NCCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)CC(C)(C)O"  
7SW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H](CCC(=O)NCCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)CC(C)(C)O)C)C"  
7SW  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(CCC(=O)NCCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CC(C)(C)O)C)C"  
#
_pdbx_chem_comp_identifier.comp_id          7SW
_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       "3-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic 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
7SW  "Create component"  2021-10-22  PDBJ  
7SW  "Initial release"   2022-03-09  RCSB  
##
