data_RIE # _chem_comp.id RIE _chem_comp.name "(3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H36 F N3 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-28 _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 525.612 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RIE _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 2R4F _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 RIE N3 N3 N 0 1 Y N N 98.384 -8.612 18.909 -0.446 0.938 0.193 N3 RIE 1 RIE C4 C4 C 0 1 Y N N 98.134 -8.298 17.633 0.161 -0.197 0.627 C4 RIE 2 RIE C5 C5 C 0 1 Y N N 98.472 -9.558 16.886 -0.732 -1.205 0.487 C5 RIE 3 RIE C6 C6 C 0 1 N N N 98.405 -9.851 15.427 -0.528 -2.658 0.832 C6 RIE 4 RIE C7 C7 C 0 1 N N N 97.615 -6.978 17.102 1.565 -0.313 1.163 C7 RIE 5 RIE C8 C8 C 0 1 N N N 96.099 -7.105 16.973 2.544 -0.469 -0.002 C8 RIE 6 RIE C10 C10 C 0 1 N N N 93.912 -5.869 17.007 4.951 -0.734 -0.615 C10 RIE 7 RIE C13 C13 C 0 1 N N N 96.993 -10.286 15.048 -1.549 -3.079 1.891 C13 RIE 8 RIE C15 C15 C 0 1 Y N N 99.089 -6.120 21.522 1.437 3.917 1.249 C15 RIE 9 RIE C17 C17 C 0 1 Y N N 102.217 -13.135 15.911 -7.842 -0.532 -0.846 C17 RIE 10 RIE C20 C20 C 0 1 Y N N 102.865 -13.499 14.731 -8.843 0.050 -0.090 C20 RIE 11 RIE C21 C21 C 0 1 Y N N 97.028 -7.750 20.684 0.049 3.000 -0.967 C21 RIE 12 RIE C24 C24 C 0 1 Y N N 96.843 -6.921 21.790 0.635 4.250 -0.988 C24 RIE 13 RIE C26 C26 C 0 1 Y N N 101.591 -15.443 16.266 -6.276 -0.130 0.919 C26 RIE 14 RIE O2 O2 O 0 1 N N N 98.550 -12.661 17.159 -3.266 -2.493 -0.207 O2 RIE 15 RIE C3 C3 C 0 1 N N N 99.351 -11.923 17.716 -3.160 -1.296 -0.386 C3 RIE 16 RIE N2 N2 N 0 1 N N N 100.539 -12.360 18.161 -4.196 -0.595 -0.889 N2 RIE 17 RIE C1 C1 C 0 1 N N R 100.873 -13.780 17.952 -5.470 -1.265 -1.161 C1 RIE 18 RIE C16 C16 C 0 1 N N N 101.682 -14.324 19.136 -5.808 -1.134 -2.648 C16 RIE 19 RIE C32 C32 C 0 1 Y N N 101.576 -14.107 16.682 -6.559 -0.624 -0.340 C32 RIE 20 RIE C23 C23 C 0 1 Y N N 102.240 -15.809 15.089 -7.278 0.447 1.677 C23 RIE 21 RIE C29 C29 C 0 1 Y N N 102.876 -14.833 14.324 -8.561 0.540 1.171 C29 RIE 22 RIE C14 C14 C 0 1 N N N 101.515 -11.519 18.857 -4.047 0.836 -1.164 C14 RIE 23 RIE C2 C2 C 0 1 Y N N 98.928 -10.509 17.951 -1.897 -0.608 -0.051 C2 RIE 24 RIE C12 C12 C 0 1 N N N 98.879 -8.681 14.569 -0.715 -3.511 -0.424 C12 RIE 25 RIE C27 C27 C 0 1 Y N N 98.223 -7.794 19.956 0.148 2.207 0.169 C27 RIE 26 RIE C18 C18 C 0 1 Y N N 99.245 -6.959 20.419 0.849 2.668 1.276 C18 RIE 27 RIE C30 C30 C 0 1 Y N N 97.883 -6.102 22.213 1.329 4.710 0.119 C30 RIE 28 RIE F1 F1 F 0 1 N N N 97.721 -5.297 23.277 1.900 5.934 0.096 F1 RIE 29 RIE N4 N4 N 0 1 Y N N 98.845 -9.903 19.153 -1.642 0.678 -0.197 N4 RIE 30 RIE C9 C9 C 0 1 N N R 95.416 -5.757 16.760 3.954 -0.702 0.544 C9 RIE 31 RIE O4 O4 O 0 1 N N N 95.618 -5.350 15.403 3.994 -1.949 1.241 O4 RIE 32 RIE C11 C11 C 0 1 N N R 93.534 -5.904 18.486 6.374 -0.842 -0.062 C11 RIE 33 RIE O3 O3 O 0 1 N N N 93.773 -4.629 19.094 6.530 -2.096 0.606 O3 RIE 34 RIE C35 C35 C 0 1 N N N 92.053 -6.256 18.604 7.377 -0.749 -1.213 C35 RIE 35 RIE C36 C36 C 0 1 N N N 91.693 -6.567 20.039 8.778 -0.732 -0.657 C36 RIE 36 RIE O6 O6 O 0 1 N N N 92.019 -7.677 20.512 8.955 -0.789 0.536 O6 RIE 37 RIE O7 O7 O 0 1 N N N 91.075 -5.705 20.701 9.829 -0.654 -1.489 O7 RIE 38 RIE H6 H6 H 0 1 N N N 99.100 -10.678 15.221 0.480 -2.801 1.222 H6 RIE 39 RIE H7 H7 H 0 1 N N N 97.870 -6.163 17.795 1.813 0.585 1.728 H7 RIE 40 RIE H7A H7A H 0 1 N N N 98.070 -6.746 16.128 1.634 -1.184 1.815 H7A RIE 41 RIE H8 H8 H 0 1 N N N 95.875 -7.749 16.110 2.246 -1.320 -0.615 H8 RIE 42 RIE H8A H8A H 0 1 N N N 95.716 -7.531 17.912 2.534 0.437 -0.609 H8A RIE 43 RIE H10 H10 H 0 1 N N N 93.425 -4.995 16.551 4.742 -1.595 -1.251 H10 RIE 44 RIE H10A H10A H 0 0 N N N 93.581 -6.821 16.566 4.858 0.181 -1.201 H10A RIE 45 RIE H13 H13 H 0 1 N N N 96.384 -10.391 15.958 -2.549 -2.790 1.567 H13 RIE 46 RIE H13A H13A H 0 0 N N N 96.541 -9.530 14.390 -1.509 -4.160 2.024 H13A RIE 47 RIE H13B H13B H 0 0 N N N 97.036 -11.252 14.523 -1.317 -2.587 2.835 H13B RIE 48 RIE H15 H15 H 0 1 N N N 99.904 -5.486 21.839 1.978 4.277 2.111 H15 RIE 49 RIE H17 H17 H 0 1 N N N 102.211 -12.103 16.228 -8.064 -0.918 -1.830 H17 RIE 50 RIE H20 H20 H 0 1 N N N 103.358 -12.748 14.132 -9.845 0.123 -0.486 H20 RIE 51 RIE H21 H21 H 0 1 N N N 96.212 -8.387 20.375 -0.492 2.642 -1.830 H21 RIE 52 RIE H24 H24 H 0 1 N N N 95.899 -6.915 22.314 0.558 4.867 -1.871 H24 RIE 53 RIE H26 H26 H 0 1 N N N 101.096 -16.196 16.862 -5.273 -0.203 1.315 H26 RIE 54 RIE H1 H1 H 0 1 N N N 99.893 -14.273 17.876 -5.389 -2.319 -0.898 H1 RIE 55 RIE H16 H16 H 0 1 N N N 102.732 -14.454 18.834 -5.020 -1.597 -3.241 H16 RIE 56 RIE H16A H16A H 0 0 N N N 101.627 -13.614 19.975 -6.756 -1.632 -2.850 H16A RIE 57 RIE H16B H16B H 0 0 N N N 101.267 -15.294 19.448 -5.889 -0.079 -2.910 H16B RIE 58 RIE H23 H23 H 0 1 N N N 102.250 -16.841 14.772 -7.056 0.833 2.661 H23 RIE 59 RIE H29 H29 H 0 1 N N N 103.380 -15.111 13.410 -9.342 0.995 1.761 H29 RIE 60 RIE H14 H14 H 0 1 N N N 102.362 -11.308 18.187 -3.596 0.972 -2.147 H14 RIE 61 RIE H14A H14A H 0 0 N N N 101.038 -10.573 19.154 -5.027 1.314 -1.145 H14A RIE 62 RIE H14B H14B H 0 0 N N N 101.878 -12.044 19.753 -3.408 1.288 -0.406 H14B RIE 63 RIE H12 H12 H 0 1 N N N 98.993 -7.786 15.199 0.109 -3.328 -1.114 H12 RIE 64 RIE H12A H12A H 0 0 N N N 99.847 -8.932 14.110 -0.730 -4.565 -0.148 H12A RIE 65 RIE H12B H12B H 0 0 N N N 98.139 -8.482 13.780 -1.657 -3.248 -0.906 H12B RIE 66 RIE H18 H18 H 0 1 N N N 100.193 -6.964 19.902 0.933 2.050 2.158 H18 RIE 67 RIE H9 H9 H 0 1 N N N 95.845 -5.027 17.462 4.217 0.105 1.227 H9 RIE 68 RIE HO4 HO4 H 0 1 N N N 95.663 -4.402 15.360 3.770 -2.714 0.693 HO4 RIE 69 RIE H11 H11 H 0 1 N N N 94.148 -6.657 19.002 6.552 -0.030 0.643 H11 RIE 70 RIE HO3 HO3 H 0 1 N N N 93.826 -4.732 20.037 6.386 -2.865 0.038 HO3 RIE 71 RIE H35 H35 H 0 1 N N N 91.452 -5.402 18.259 7.258 -1.610 -1.870 H35 RIE 72 RIE H35A H35A H 0 0 N N N 91.848 -7.143 17.986 7.199 0.167 -1.777 H35A RIE 73 RIE HO7 HO7 H 0 1 N N N 90.911 -6.035 21.577 10.708 -0.646 -1.086 HO7 RIE 74 # 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 RIE C4 N3 SING Y N 1 RIE N3 N4 SING Y N 2 RIE N3 C27 SING Y N 3 RIE C5 C4 DOUB Y N 4 RIE C7 C4 SING N N 5 RIE C6 C5 SING N N 6 RIE C5 C2 SING Y N 7 RIE C12 C6 SING N N 8 RIE C13 C6 SING N N 9 RIE C6 H6 SING N N 10 RIE C8 C7 SING N N 11 RIE C7 H7 SING N N 12 RIE C7 H7A SING N N 13 RIE C9 C8 SING N N 14 RIE C8 H8 SING N N 15 RIE C8 H8A SING N N 16 RIE C9 C10 SING N N 17 RIE C10 C11 SING N N 18 RIE C10 H10 SING N N 19 RIE C10 H10A SING N N 20 RIE C13 H13 SING N N 21 RIE C13 H13A SING N N 22 RIE C13 H13B SING N N 23 RIE C18 C15 DOUB Y N 24 RIE C15 C30 SING Y N 25 RIE C15 H15 SING N N 26 RIE C20 C17 DOUB Y N 27 RIE C17 C32 SING Y N 28 RIE C17 H17 SING N N 29 RIE C29 C20 SING Y N 30 RIE C20 H20 SING N N 31 RIE C27 C21 DOUB Y N 32 RIE C21 C24 SING Y N 33 RIE C21 H21 SING N N 34 RIE C24 C30 DOUB Y N 35 RIE C24 H24 SING N N 36 RIE C23 C26 SING Y N 37 RIE C26 C32 DOUB Y N 38 RIE C26 H26 SING N N 39 RIE O2 C3 DOUB N N 40 RIE C3 C2 SING N N 41 RIE C3 N2 SING N N 42 RIE C1 N2 SING N N 43 RIE N2 C14 SING N N 44 RIE C32 C1 SING N N 45 RIE C1 C16 SING N N 46 RIE C1 H1 SING N N 47 RIE C16 H16 SING N N 48 RIE C16 H16A SING N N 49 RIE C16 H16B SING N N 50 RIE C29 C23 DOUB Y N 51 RIE C23 H23 SING N N 52 RIE C29 H29 SING N N 53 RIE C14 H14 SING N N 54 RIE C14 H14A SING N N 55 RIE C14 H14B SING N N 56 RIE C2 N4 DOUB Y N 57 RIE C12 H12 SING N N 58 RIE C12 H12A SING N N 59 RIE C12 H12B SING N N 60 RIE C27 C18 SING Y N 61 RIE C18 H18 SING N N 62 RIE C30 F1 SING N N 63 RIE O4 C9 SING N N 64 RIE C9 H9 SING N N 65 RIE O4 HO4 SING N N 66 RIE C11 C35 SING N N 67 RIE C11 O3 SING N N 68 RIE C11 H11 SING N N 69 RIE O3 HO3 SING N N 70 RIE C35 C36 SING N N 71 RIE C35 H35 SING N N 72 RIE C35 H35A SING N N 73 RIE C36 O6 DOUB N N 74 RIE C36 O7 SING N N 75 RIE O7 HO7 SING N N 76 # 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 RIE SMILES ACDLabs 10.04 "O=C(O)CC(O)CC(O)CCc2c(c(nn2c1ccc(F)cc1)C(=O)N(C(c3ccccc3)C)C)C(C)C" RIE SMILES_CANONICAL CACTVS 3.341 "CC(C)c1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)n(nc1C(=O)N(C)[C@H](C)c2ccccc2)c3ccc(F)cc3" RIE SMILES CACTVS 3.341 "CC(C)c1c(CC[CH](O)C[CH](O)CC(O)=O)n(nc1C(=O)N(C)[CH](C)c2ccccc2)c3ccc(F)cc3" RIE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)c1c(n(nc1C(=O)N(C)[C@H](C)c2ccccc2)c3ccc(cc3)F)CC[C@H](C[C@H](CC(=O)O)O)O" RIE SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)c1c(n(nc1C(=O)N(C)C(C)c2ccccc2)c3ccc(cc3)F)CCC(CC(CC(=O)O)O)O" RIE InChI InChI 1.03 "InChI=1S/C29H36FN3O5/c1-18(2)27-25(15-14-23(34)16-24(35)17-26(36)37)33(22-12-10-21(30)11-13-22)31-28(27)29(38)32(4)19(3)20-8-6-5-7-9-20/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,36,37)/t19-,23-,24-/m1/s1" RIE InChIKey InChI 1.03 MPDDTAJMJCESGV-CTUHWIOQSA-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 RIE "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid" RIE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(1R)-1-phenylethyl]carbamoyl]-4-propan-2-yl-pyrazol-3-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 RIE "Create component" 2007-11-28 RCSB RIE "Modify aromatic_flag" 2011-06-04 RCSB RIE "Modify descriptor" 2011-06-04 RCSB #