data_RID
# 
_chem_comp.id                                    RID 
_chem_comp.name                                  "(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H37 F N2 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        588.687 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RID 
_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        3BGL 
_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 
RID N1   N1   N 0 1 Y N N 3.532  6.332  -11.852 -0.057  -0.258 -0.416 N1   RID 1  
RID N3   N3   N 0 1 N N N 0.593  6.753  -15.536 4.330   -1.792 -0.241 N3   RID 2  
RID C5   C5   C 0 1 Y N N 3.287  5.111  -12.310 0.481   0.989  -0.229 C5   RID 3  
RID C6   C6   C 0 1 N N N 2.696  8.662  -11.990 0.644   -2.688 -0.061 C6   RID 4  
RID C7   C7   C 0 1 N N N 4.672  6.613  -10.971 -1.387  -0.539 -0.963 C7   RID 5  
RID C8   C8   C 0 1 N N N 4.252  6.663  -9.522  -2.426  -0.458 0.157  C8   RID 6  
RID C10  C10  C 0 1 N N N 5.085  6.169  -7.239  -4.854  -0.682 0.699  C10  RID 7  
RID C13  C13  C 0 1 N N N 1.404  9.150  -11.324 0.513   -3.141 -1.517 C13  RID 8  
RID C15  C15  C 0 1 Y N N 5.512  2.076  -12.493 -1.237  3.740  -2.120 C15  RID 9  
RID C17  C17  C 0 1 N N N 1.793  7.312  -16.159 5.404   -0.917 -0.738 C17  RID 10 
RID C20  C20  C 0 1 N N N 2.020  6.601  -17.492 6.683   -1.751 -0.873 C20  RID 11 
RID C21  C21  C 0 1 Y N N 3.443  3.097  -10.951 -0.315  3.248  0.452  C21  RID 12 
RID C22  C22  C 0 1 Y N N -0.026 2.126  -13.949 4.121   3.723  0.042  C22  RID 13 
RID C24  C24  C 0 1 Y N N 3.992  1.866  -10.623 -0.925  4.448  0.155  C24  RID 14 
RID C26  C26  C 0 1 N N N -0.626 6.682  -16.352 4.105   -3.072 -0.931 C26  RID 15 
RID C28  C28  C 0 1 Y N N 0.539  1.708  -15.145 4.472   3.906  1.367  C28  RID 16 
RID O5   O5   O 0 1 N N N -0.784 6.369  -13.601 2.978   -2.560 1.676  O5   RID 17 
RID S1   S1   S 0 1 N N N 0.411  7.033  -14.053 3.406   -1.352 1.062  S1   RID 18 
RID O2   O2   O 0 1 N N N 0.265  8.451  -13.900 4.137   -0.347 1.750  O2   RID 19 
RID C23  C23  C 0 1 N N N -0.259 6.000  -17.667 5.450   -3.796 -1.057 C23  RID 20 
RID O1   O1   O 0 1 N N N 0.837  6.673  -18.288 6.404   -2.918 -1.650 O1   RID 21 
RID C2   C2   C 0 1 Y N N 1.720  6.486  -13.176 1.957   -0.572 0.433  C2   RID 22 
RID C1   C1   C 0 1 Y N N 2.098  5.166  -13.156 1.747   0.821  0.305  C1   RID 23 
RID C31  C31  C 0 1 Y N N 1.530  3.972  -13.844 2.699   1.895  0.675  C31  RID 24 
RID C25  C25  C 0 1 Y N N 0.473  3.253  -13.298 3.236   2.724  -0.309 C25  RID 25 
RID C19  C19  C 0 1 Y N N 1.608  2.417  -15.690 3.938   3.090  2.349  C19  RID 26 
RID C16  C16  C 0 1 Y N N 2.109  3.543  -15.034 3.051   2.088  2.010  C16  RID 27 
RID C12  C12  C 0 1 Y N N 2.622  7.214  -12.354 0.850   -1.195 -0.016 C12  RID 28 
RID C14  C14  C 0 1 N N N 3.104  9.491  -13.189 -0.632  -3.049 0.702  C14  RID 29 
RID C27  C27  C 0 1 Y N N 3.925  3.807  -12.049 -0.172  2.276  -0.540 C27  RID 30 
RID C30  C30  C 0 1 Y N N 5.024  1.363  -11.400 -1.386  4.696  -1.128 C30  RID 31 
RID F1   F1   F 0 1 N N N 5.545  0.177  -11.080 -1.982  5.874  -1.413 F1   RID 32 
RID C18  C18  C 0 1 Y N N 4.966  3.313  -12.820 -0.633  2.533  -1.834 C18  RID 33 
RID C9   C9   C 0 1 N N R 5.485  6.624  -8.630  -3.793  -0.881 -0.384 C9   RID 34 
RID O4   O4   O 0 1 N N N 6.047  7.919  -8.564  -3.750  -2.259 -0.762 O4   RID 35 
RID C11  C11  C 0 1 N N R 4.946  4.655  -7.182  -6.238  -0.986 0.120  C11  RID 36 
RID O3   O3   O 0 1 N N N 6.204  4.064  -7.453  -6.313  -2.368 -0.233 O3   RID 37 
RID C35  C35  C 0 1 N N N 4.459  4.228  -5.802  -7.309  -0.668 1.165  C35  RID 38 
RID C36  C36  C 0 1 N N N 3.980  2.793  -5.853  -8.675  -0.849 0.555  C36  RID 39 
RID O7   O7   O 0 1 N N N 2.919  2.510  -6.399  -8.781  -1.198 -0.597 O7   RID 40 
RID O6   O6   O 0 1 N N N 4.720  1.834  -5.302  -9.774  -0.624 1.292  O6   RID 41 
RID H6   H6   H 0 1 N N N 3.482  8.792  -11.231 1.496   -3.187 0.399  H6   RID 42 
RID H7   H7   H 0 1 N N N 5.421  5.817  -11.096 -1.625  0.195  -1.733 H7   RID 43 
RID H7A  H7A  H 0 1 N N N 5.088  7.594  -11.245 -1.397  -1.538 -1.397 H7A  RID 44 
RID H8   H8   H 0 1 N N N 3.695  7.593  -9.335  -2.136  -1.123 0.970  H8   RID 45 
RID H8A  H8A  H 0 1 N N N 3.612  5.797  -9.298  -2.482  0.566  0.527  H8A  RID 46 
RID H10  H10  H 0 1 N N N 5.858  6.485  -6.523  -4.653  -1.355 1.533  H10  RID 47 
RID H10A H10A H 0 0 N N N 4.115  6.622  -6.986  -4.826  0.350  1.051  H10A RID 48 
RID H13  H13  H 0 1 N N N 1.570  9.267  -10.243 1.370   -2.783 -2.087 H13  RID 49 
RID H13A H13A H 0 0 N N N 1.112  10.118 -11.757 0.479   -4.229 -1.557 H13A RID 50 
RID H13B H13B H 0 0 N N N 0.604  8.415  -11.495 -0.403  -2.732 -1.944 H13B RID 51 
RID H15  H15  H 0 1 N N N 6.316  1.668  -13.088 -1.597  3.938  -3.118 H15  RID 52 
RID H17  H17  H 0 1 N N N 1.657  8.390  -16.330 5.126   -0.511 -1.710 H17  RID 53 
RID H17A H17A H 0 0 N N N 2.662  7.167  -15.501 5.569   -0.102 -0.033 H17A RID 54 
RID H20  H20  H 0 1 N N N 2.849  7.087  -18.027 7.453   -1.159 -1.368 H20  RID 55 
RID H20A H20A H 0 0 N N N 2.266  5.546  -17.303 7.031   -2.047 0.117  H20A RID 56 
RID H21  H21  H 0 1 N N N 2.641  3.506  -10.355 0.052   3.059  1.451  H21  RID 57 
RID H22  H22  H 0 1 N N N -0.853 1.578  -13.522 4.538   4.365  -0.720 H22  RID 58 
RID H24  H24  H 0 1 N N N 3.621  1.308  -9.776  -1.037  5.200  0.923  H24  RID 59 
RID H26  H26  H 0 1 N N N -1.399 6.102  -15.828 3.411   -3.683 -0.355 H26  RID 60 
RID H26A H26A H 0 0 N N N -1.026 7.690  -16.538 3.694   -2.886 -1.924 H26A RID 61 
RID H28  H28  H 0 1 N N N 0.152  0.836  -15.652 5.166   4.688  1.637  H28  RID 62 
RID H23  H23  H 0 1 N N N 0.025  4.957  -17.466 5.796   -4.096 -0.068 H23  RID 63 
RID H23A H23A H 0 0 N N N -1.127 6.034  -18.341 5.331   -4.680 -1.684 H23A RID 64 
RID H25  H25  H 0 1 N N N 0.035  3.570  -12.363 2.959   2.586  -1.344 H25  RID 65 
RID H19  H19  H 0 1 N N N 2.050  2.095  -16.621 4.215   3.238  3.382  H19  RID 66 
RID H16  H16  H 0 1 N N N 2.947  4.082  -15.451 2.635   1.452  2.777  H16  RID 67 
RID H14  H14  H 0 1 N N N 3.203  10.545 -12.890 -0.720  -4.133 0.770  H14  RID 68 
RID H14A H14A H 0 0 N N N 4.068  9.127  -13.575 -0.589  -2.624 1.704  H14A RID 69 
RID H14B H14B H 0 0 N N N 2.338  9.403  -13.973 -1.497  -2.647 0.174  H14B RID 70 
RID H18  H18  H 0 1 N N N 5.346  3.878  -13.659 -0.518  1.789  -2.607 H18  RID 71 
RID H9   H9   H 0 1 N N N 6.224  5.922  -9.043  -4.043  -0.273 -1.254 H9   RID 72 
RID HO4  HO4  H 0 1 N N N 6.173  8.164  -7.655  -3.533  -2.859 -0.036 HO4  RID 73 
RID H11  H11  H 0 1 N N N 4.213  4.325  -7.933  -6.402  -0.374 -0.767 H11  RID 74 
RID HO3  HO3  H 0 1 N N N 6.297  3.932  -8.389  -6.175  -2.972 0.510  HO3  RID 75 
RID H35  H35  H 0 1 N N N 5.285  4.312  -5.080  -7.198  -1.340 2.016  H35  RID 76 
RID H35A H35A H 0 0 N N N 3.629  4.879  -5.490  -7.195  0.363  1.500  H35A RID 77 
RID HO6  HO6  H 0 1 N N N 4.289  0.995  -5.417  -10.628 -0.754 0.857  HO6  RID 78 
# 
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 
RID C12 N1   SING N N 1  
RID C5  N1   SING N N 2  
RID N1  C7   SING Y N 3  
RID C26 N3   SING N N 4  
RID C17 N3   SING N N 5  
RID N3  S1   SING N N 6  
RID C1  C5   DOUB N N 7  
RID C5  C27  SING N N 8  
RID C14 C6   SING N N 9  
RID C12 C6   SING N N 10 
RID C6  C13  SING N N 11 
RID C6  H6   SING N N 12 
RID C7  C8   SING N N 13 
RID C7  H7   SING N N 14 
RID C7  H7A  SING N N 15 
RID C8  C9   SING N N 16 
RID C8  H8   SING N N 17 
RID C8  H8A  SING N N 18 
RID C9  C10  SING Y N 19 
RID C10 C11  SING N N 20 
RID C10 H10  SING N N 21 
RID C10 H10A SING N N 22 
RID C13 H13  SING N N 23 
RID C13 H13A SING N N 24 
RID C13 H13B SING N N 25 
RID C18 C15  DOUB N N 26 
RID C15 C30  SING Y N 27 
RID C15 H15  SING N N 28 
RID C20 C17  SING Y N 29 
RID C17 H17  SING N N 30 
RID C17 H17A SING N N 31 
RID O1  C20  SING N N 32 
RID C20 H20  SING N N 33 
RID C20 H20A SING N N 34 
RID C27 C21  DOUB Y N 35 
RID C21 C24  SING N N 36 
RID C21 H21  SING N N 37 
RID C28 C22  DOUB N N 38 
RID C22 C25  SING N N 39 
RID C22 H22  SING N N 40 
RID C30 C24  DOUB N N 41 
RID C24 H24  SING N N 42 
RID C23 C26  SING N N 43 
RID C26 H26  SING N N 44 
RID C26 H26A SING Y N 45 
RID C19 C28  SING Y N 46 
RID C28 H28  SING Y N 47 
RID S1  O5   DOUB N N 48 
RID S1  O2   DOUB Y N 49 
RID S1  C2   SING N N 50 
RID O1  C23  SING Y N 51 
RID C23 H23  SING Y N 52 
RID C23 H23A SING N N 53 
RID C2  C1   SING Y N 54 
RID C2  C12  DOUB N N 55 
RID C31 C1   SING Y N 56 
RID C16 C31  SING N N 57 
RID C31 C25  DOUB N N 58 
RID C25 H25  SING N N 59 
RID C19 C16  DOUB N N 60 
RID C19 H19  SING N N 61 
RID C16 H16  SING Y N 62 
RID C14 H14  SING Y N 63 
RID C14 H14A SING N N 64 
RID C14 H14B SING Y N 65 
RID C18 C27  SING Y N 66 
RID C30 F1   SING N N 67 
RID C18 H18  SING N N 68 
RID C9  O4   SING N N 69 
RID C9  H9   SING N N 70 
RID O4  HO4  SING N N 71 
RID O3  C11  SING N N 72 
RID C11 C35  SING N N 73 
RID C11 H11  SING N N 74 
RID O3  HO3  SING N N 75 
RID C36 C35  SING N N 76 
RID C35 H35  SING N N 77 
RID C35 H35A SING N N 78 
RID O7  C36  DOUB N N 79 
RID C36 O6   SING N N 80 
RID O6  HO6  SING N N 81 
# 
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 
RID SMILES           ACDLabs              10.04 O=S(=O)(N1CCOCC1)c4c(c2ccccc2)c(c3ccc(F)cc3)n(c4C(C)C)CCC(O)CC(O)CC(=O)O 
RID InChI            InChI                1.02b 
InChI=1/C30H37FN2O7S/c1-20(2)28-30(41(38,39)32-14-16-40-17-15-32)27(21-6-4-3-5-7-21)29(22-8-10-23(31)11-9-22)33(28)13-12-24(34)18-25(35)19-26(36)37/h3-11,20,24-25,34-35H,12-19H2,1-2H3,(H,36,37)/t24-,25-/m1/s1/f/h36H 
RID InChIKey         InChI                1.02b XLVZRBHNHHAPDT-SQWHGBQRDI 
RID SMILES_CANONICAL CACTVS               3.341 CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1[S](=O)(=O)N4CCOCC4 
RID SMILES           CACTVS               3.341 CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1[S](=O)(=O)N4CCOCC4 
RID SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)S(=O)(=O)N4CCOCC4 
RID SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)S(=O)(=O)N4CCOCC4 
# 
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 
RID "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid" 
RID "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[2-(4-fluorophenyl)-4-morpholin-4-ylsulfonyl-3-phenyl-5-propan-2-yl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid"         
# 
