data_5HI # _chem_comp.id 5HI _chem_comp.name "(3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H34 F N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-27 _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 527.584 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5HI _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 3CCZ _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 5HI N1 N1 N 0 1 Y N N 59.222 17.593 33.599 -0.246 -0.089 0.931 N1 5HI 1 5HI N3 N3 N 0 1 Y N N 59.136 19.668 32.895 1.704 0.653 0.310 N3 5HI 2 5HI C5 C5 C 0 1 Y N N 59.941 18.713 33.393 0.463 1.012 0.537 C5 5HI 3 5HI C6 C6 C 0 1 N N N 56.837 16.839 33.299 0.275 -2.569 1.296 C6 5HI 4 5HI C7 C7 C 0 1 N N N 59.743 16.323 34.122 -1.668 -0.124 1.281 C7 5HI 5 5HI C8 C8 C 0 1 N N N 59.881 15.352 32.948 -2.500 -0.342 0.015 C8 5HI 6 5HI C10 C10 C 0 1 N N N 61.277 13.501 31.987 -4.798 -0.784 -0.859 C10 5HI 7 5HI C13 C13 C 0 1 N N N 55.686 17.425 34.112 -0.927 -3.037 0.475 C13 5HI 8 5HI C15 C15 C 0 1 Y N N 63.205 19.315 35.198 0.277 4.746 0.185 C15 5HI 9 5HI C17 C17 C 0 1 Y N N 52.969 21.957 31.990 7.180 -1.603 -1.843 C17 5HI 10 5HI C20 C20 C 0 1 Y N N 51.709 21.800 32.561 8.070 -0.930 -2.659 C20 5HI 11 5HI C21 C21 C 0 1 Y N N 62.286 18.986 32.591 -1.458 2.585 0.334 C21 5HI 12 5HI C24 C24 C 0 1 Y N N 63.642 19.199 32.828 -1.958 3.863 0.198 C24 5HI 13 5HI C26 C26 C 0 1 Y N N 54.004 21.495 34.118 6.560 0.467 -0.812 C26 5HI 14 5HI O2 O2 O 0 1 N N N 55.944 19.297 31.499 3.033 -2.669 0.558 O2 5HI 15 5HI C3 C3 C 0 1 N N N 56.706 19.874 32.256 3.064 -1.463 0.405 C3 5HI 16 5HI N2 N2 N 0 1 N N N 56.538 21.157 32.595 4.227 -0.851 0.108 N2 5HI 17 5HI C1 C1 C 0 1 N N S 55.440 21.991 32.101 5.455 -1.638 -0.030 C1 5HI 18 5HI C14 C14 C 0 1 N N N 55.899 23.431 32.329 6.085 -1.847 1.349 C14 5HI 19 5HI O5 O5 O 0 1 N N N 56.210 23.653 33.697 6.502 -0.586 1.878 O5 5HI 20 5HI C32 C32 C 0 1 Y N N 54.121 21.799 32.762 6.425 -0.904 -0.919 C32 5HI 21 5HI C23 C23 C 0 1 Y N N 52.740 21.339 34.687 7.450 1.140 -1.628 C23 5HI 22 5HI C29 C29 C 0 1 Y N N 51.594 21.489 33.911 8.205 0.442 -2.552 C29 5HI 23 5HI C2 C2 C 0 1 Y N N 57.903 19.154 32.789 1.829 -0.671 0.544 C2 5HI 24 5HI C19 C19 C 0 1 Y N N 57.949 17.826 33.221 0.609 -1.145 0.932 C19 5HI 25 5HI C12 C12 C 0 1 N N N 56.405 16.377 31.909 -0.063 -2.648 2.786 C12 5HI 26 5HI C27 C27 C 0 1 Y N N 61.390 18.932 33.656 -0.078 2.380 0.391 C27 5HI 27 5HI C30 C30 C 0 1 Y N N 64.102 19.365 34.133 -1.093 4.943 0.123 C30 5HI 28 5HI F1 F1 F 0 1 N N N 65.411 19.569 34.364 -1.588 6.193 -0.009 F1 5HI 29 5HI C18 C18 C 0 1 Y N N 61.849 19.102 34.960 0.788 3.472 0.315 C18 5HI 30 5HI C9 C9 C 0 1 N N R 60.711 14.109 33.268 -3.980 -0.442 0.388 C9 5HI 31 5HI O4 O4 O 0 1 N N N 59.890 13.133 33.888 -4.423 0.808 0.920 O4 5HI 32 5HI C11 C11 C 0 1 N N R 62.511 14.231 31.465 -6.260 -1.007 -0.464 C11 5HI 33 5HI O3 O3 O 0 1 N N N 63.555 14.171 32.425 -6.812 0.216 0.026 O3 5HI 34 5HI C35 C35 C 0 1 N N N 62.965 13.573 30.167 -7.053 -1.470 -1.688 C35 5HI 35 5HI C36 C36 C 0 1 N N N 63.994 14.430 29.470 -8.463 -1.807 -1.274 C36 5HI 36 5HI O6 O6 O 0 1 N N N 65.185 14.048 29.466 -9.346 -2.239 -2.188 O6 5HI 37 5HI O7 O7 O 0 1 N N N 63.617 15.486 28.917 -8.798 -1.688 -0.119 O7 5HI 38 5HI H6 H6 H 0 1 N N N 57.189 15.936 33.820 1.132 -3.209 1.084 H6 5HI 39 5HI H7 H7 H 0 1 N N N 60.723 16.484 34.594 -1.850 -0.939 1.980 H7 5HI 40 5HI H7A H7A H 0 1 N N N 59.059 15.912 34.880 -1.952 0.822 1.743 H7A 5HI 41 5HI H8 H8 H 0 1 N N N 58.872 15.023 32.658 -2.352 0.496 -0.666 H8 5HI 42 5HI H8A H8A H 0 1 N N N 60.404 15.891 32.144 -2.185 -1.265 -0.472 H8A 5HI 43 5HI H10 H10 H 0 1 N N N 60.498 13.546 31.212 -4.735 0.038 -1.572 H10 5HI 44 5HI H10A H10A H 0 0 N N N 61.581 12.470 32.220 -4.403 -1.692 -1.315 H10A 5HI 45 5HI H13 H13 H 0 1 N N N 56.007 17.566 35.155 -0.742 -2.846 -0.582 H13 5HI 46 5HI H13A H13A H 0 0 N N N 55.392 18.395 33.685 -1.080 -4.105 0.630 H13A 5HI 47 5HI H13B H13B H 0 0 N N N 54.829 16.736 34.083 -1.817 -2.493 0.791 H13B 5HI 48 5HI H15 H15 H 0 1 N N N 63.561 19.442 36.210 0.946 5.592 0.125 H15 5HI 49 5HI H17 H17 H 0 1 N N N 53.056 22.203 30.942 7.071 -2.674 -1.930 H17 5HI 50 5HI H20 H20 H 0 1 N N N 50.822 21.920 31.956 8.660 -1.476 -3.381 H20 5HI 51 5HI H21 H21 H 0 1 N N N 61.929 18.862 31.579 -2.132 1.743 0.393 H21 5HI 52 5HI H24 H24 H 0 1 N N N 64.336 19.235 32.001 -3.025 4.022 0.154 H24 5HI 53 5HI H26 H26 H 0 1 N N N 54.889 21.381 34.726 5.970 1.013 -0.090 H26 5HI 54 5HI HN2 HN2 H 0 1 N N N 57.199 21.570 33.221 4.252 0.111 -0.013 HN2 5HI 55 5HI H1 H1 H 0 1 N N N 55.256 21.716 31.052 5.218 -2.606 -0.471 H1 5HI 56 5HI H14 H14 H 0 1 N N N 56.797 23.621 31.722 5.352 -2.297 2.019 H14 5HI 57 5HI H14A H14A H 0 0 N N N 55.084 24.111 32.038 6.948 -2.506 1.258 H14A 5HI 58 5HI HO5 HO5 H 0 1 N N N 57.153 23.703 33.804 6.911 -0.642 2.752 HO5 5HI 59 5HI H23 H23 H 0 1 N N N 52.650 21.100 35.736 7.555 2.212 -1.545 H23 5HI 60 5HI H29 H29 H 0 1 N N N 50.618 21.364 34.357 8.901 0.967 -3.189 H29 5HI 61 5HI H12 H12 H 0 1 N N N 56.301 17.250 31.248 -0.199 -3.691 3.073 H12 5HI 62 5HI H12A H12A H 0 0 N N N 57.163 15.694 31.498 0.751 -2.215 3.367 H12A 5HI 63 5HI H12B H12B H 0 0 N N N 55.440 15.854 31.980 -0.982 -2.095 2.980 H12B 5HI 64 5HI H18 H18 H 0 1 N N N 61.154 19.069 35.786 1.856 3.319 0.358 H18 5HI 65 5HI H9 H9 H 0 1 N N N 61.532 14.408 33.936 -4.114 -1.223 1.137 H9 5HI 66 5HI HO4 HO4 H 0 1 N N N 59.706 12.435 33.271 -4.332 1.551 0.306 HO4 5HI 67 5HI H11 H11 H 0 1 N N N 62.262 15.286 31.280 -6.314 -1.768 0.314 H11 5HI 68 5HI HO3 HO3 H 0 1 N N N 64.394 14.158 31.980 -6.797 0.940 -0.615 HO3 5HI 69 5HI H35 H35 H 0 1 N N N 63.408 12.593 30.396 -7.073 -0.674 -2.431 H35 5HI 70 5HI H35A H35A H 0 0 N N N 62.094 13.453 29.505 -6.579 -2.354 -2.115 H35A 5HI 71 5HI HO6 HO6 H 0 1 N N N 65.718 14.675 28.991 -10.238 -2.442 -1.875 HO6 5HI 72 # 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 5HI C19 N1 SING Y N 1 5HI C5 N1 SING Y N 2 5HI N1 C7 SING N N 3 5HI C2 N3 SING Y N 4 5HI N3 C5 DOUB Y N 5 5HI C5 C27 SING Y N 6 5HI C12 C6 SING N N 7 5HI C19 C6 SING N N 8 5HI C6 C13 SING N N 9 5HI C6 H6 SING N N 10 5HI C8 C7 SING N N 11 5HI C7 H7 SING N N 12 5HI C7 H7A SING N N 13 5HI C8 C9 SING N N 14 5HI C8 H8 SING N N 15 5HI C8 H8A SING N N 16 5HI C11 C10 SING N N 17 5HI C10 C9 SING N N 18 5HI C10 H10 SING N N 19 5HI C10 H10A SING N N 20 5HI C13 H13 SING N N 21 5HI C13 H13A SING N N 22 5HI C13 H13B SING N N 23 5HI C30 C15 DOUB Y N 24 5HI C18 C15 SING Y N 25 5HI C15 H15 SING N N 26 5HI C17 C20 DOUB Y N 27 5HI C17 C32 SING Y N 28 5HI C17 H17 SING N N 29 5HI C20 C29 SING Y N 30 5HI C20 H20 SING N N 31 5HI C21 C24 DOUB Y N 32 5HI C21 C27 SING Y N 33 5HI C21 H21 SING N N 34 5HI C24 C30 SING Y N 35 5HI C24 H24 SING N N 36 5HI C32 C26 DOUB Y N 37 5HI C26 C23 SING Y N 38 5HI C26 H26 SING N N 39 5HI O2 C3 DOUB N N 40 5HI C3 N2 SING N N 41 5HI C3 C2 SING N N 42 5HI C1 N2 SING N N 43 5HI N2 HN2 SING N N 44 5HI C1 C14 SING N N 45 5HI C1 C32 SING N N 46 5HI C1 H1 SING N N 47 5HI C14 O5 SING N N 48 5HI C14 H14 SING N N 49 5HI C14 H14A SING N N 50 5HI O5 HO5 SING N N 51 5HI C29 C23 DOUB Y N 52 5HI C23 H23 SING N N 53 5HI C29 H29 SING N N 54 5HI C2 C19 DOUB Y N 55 5HI C12 H12 SING N N 56 5HI C12 H12A SING N N 57 5HI C12 H12B SING N N 58 5HI C27 C18 DOUB Y N 59 5HI C30 F1 SING N N 60 5HI C18 H18 SING N N 61 5HI C9 O4 SING N N 62 5HI C9 H9 SING N N 63 5HI O4 HO4 SING N N 64 5HI C35 C11 SING N N 65 5HI C11 O3 SING N N 66 5HI C11 H11 SING N N 67 5HI O3 HO3 SING N N 68 5HI C36 C35 SING N N 69 5HI C35 H35 SING N N 70 5HI C35 H35A SING N N 71 5HI O7 C36 DOUB N N 72 5HI O6 C36 SING N N 73 5HI O6 HO6 SING N N 74 # 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 5HI SMILES ACDLabs 10.04 "O=C(O)CC(O)CC(O)CCn2c(c(nc2c1ccc(F)cc1)C(=O)NC(c3ccccc3)CO)C(C)C" 5HI SMILES_CANONICAL CACTVS 3.341 "CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)N[C@H](CO)c2ccccc2)c3ccc(F)cc3" 5HI SMILES CACTVS 3.341 "CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(nc1C(=O)N[CH](CO)c2ccccc2)c3ccc(F)cc3" 5HI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)c1c(nc(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)C(=O)N[C@H](CO)c3ccccc3" 5HI SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)c1c(nc(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)C(=O)NC(CO)c3ccccc3" 5HI InChI InChI 1.03 "InChI=1S/C28H34FN3O6/c1-17(2)26-25(28(38)30-23(16-33)18-6-4-3-5-7-18)31-27(19-8-10-20(29)11-9-19)32(26)13-12-21(34)14-22(35)15-24(36)37/h3-11,17,21-23,33-35H,12-16H2,1-2H3,(H,30,38)(H,36,37)/t21-,22-,23-/m1/s1" 5HI InChIKey InChI 1.03 YBLASZBVZVCRFU-DNVJHFABSA-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 5HI "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid" 5HI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenyl-ethyl]carbamoyl]-5-propan-2-yl-imidazol-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 5HI "Create component" 2008-02-27 RCSB 5HI "Modify aromatic_flag" 2011-06-04 RCSB 5HI "Modify descriptor" 2011-06-04 RCSB #