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 2011-06-04 _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 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 Y N 1 RID C5 N1 SING Y N 2 RID N1 C7 SING N 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 Y N 7 RID C5 C27 SING Y 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 N 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 Y N 26 RID C15 C30 SING Y N 27 RID C15 H15 SING N N 28 RID C20 C17 SING N 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 Y N 36 RID C21 H21 SING N N 37 RID C28 C22 DOUB Y N 38 RID C22 C25 SING Y N 39 RID C22 H22 SING N N 40 RID C30 C24 DOUB Y 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 N N 45 RID C19 C28 SING Y N 46 RID C28 H28 SING N N 47 RID S1 O5 DOUB N N 48 RID S1 O2 DOUB N N 49 RID S1 C2 SING N N 50 RID O1 C23 SING N N 51 RID C23 H23 SING N N 52 RID C23 H23A SING N N 53 RID C2 C1 SING Y N 54 RID C2 C12 DOUB Y N 55 RID C31 C1 SING Y N 56 RID C16 C31 SING Y N 57 RID C31 C25 DOUB Y N 58 RID C25 H25 SING N N 59 RID C19 C16 DOUB Y N 60 RID C19 H19 SING N N 61 RID C16 H16 SING N N 62 RID C14 H14 SING N N 63 RID C14 H14A SING N N 64 RID C14 H14B SING N 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 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" RID InChI InChI 1.03 "InChI=1S/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" RID InChIKey InChI 1.03 XLVZRBHNHHAPDT-JWQCQUIFSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RID "Create component" 2007-11-27 RCSB RID "Modify aromatic_flag" 2011-06-04 RCSB RID "Modify descriptor" 2011-06-04 RCSB #