data_4HI # _chem_comp.id 4HI _chem_comp.name "(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 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 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 497.558 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4HI _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 3CCW _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 4HI N1 N1 N 0 1 Y N N 4.273 32.648 6.608 -0.095 0.221 0.864 N1 4HI 1 4HI N3 N3 N 0 1 Y N N 6.337 32.095 6.073 -2.062 -0.428 0.195 N3 4HI 2 4HI C4 C4 C 0 1 N N N 8.120 31.726 2.121 -5.683 2.044 -0.264 C4 4HI 3 4HI C5 C5 C 0 1 Y N N 5.511 32.396 7.081 -0.848 -0.846 0.457 C5 4HI 4 4HI C6 C6 C 0 1 N N N 3.237 32.671 4.246 -0.503 2.727 1.201 C6 4HI 5 4HI C7 C7 C 0 1 N N N 3.110 33.010 7.449 1.317 0.188 1.252 C7 4HI 6 4HI C8 C8 C 0 1 N N N 2.535 31.718 8.026 2.192 0.366 0.009 C8 4HI 7 4HI C10 C10 C 0 1 N N N 0.780 30.447 9.279 4.533 0.691 -0.801 C10 4HI 8 4HI C13 C13 C 0 1 N N N 2.931 34.157 4.109 0.748 3.126 0.417 C13 4HI 9 4HI C15 C15 C 0 1 Y N N 6.504 33.572 10.533 1.438 -3.813 0.177 C15 4HI 10 4HI C17 C17 C 0 1 Y N N 8.040 32.138 -0.345 -7.672 0.671 0.389 C17 4HI 11 4HI C20 C20 C 0 1 Y N N 7.789 32.937 -1.458 -8.763 -0.115 0.068 C20 4HI 12 4HI C21 C21 C 0 1 Y N N 6.494 31.237 9.017 -1.287 -3.288 0.236 C21 4HI 13 4HI C24 C24 C 0 1 Y N N 6.983 31.222 10.312 -0.836 -4.586 0.121 C24 4HI 14 4HI C26 C26 C 0 1 Y N N 7.358 33.930 1.115 -7.156 0.905 -1.937 C26 4HI 15 4HI O2 O2 O 0 1 N N N 5.418 31.185 2.834 -3.228 2.959 0.373 O2 4HI 16 4HI C3 C3 C 0 1 N N N 6.096 31.886 3.570 -3.316 1.754 0.233 C3 4HI 17 4HI N2 N2 N 0 1 N N N 7.368 32.157 3.291 -4.501 1.197 -0.086 N2 4HI 18 4HI C32 C32 C 0 1 Y N N 7.829 32.628 0.942 -6.870 1.183 -0.614 C32 4HI 19 4HI C23 C23 C 0 1 Y N N 7.108 34.733 0.002 -8.250 0.124 -2.259 C23 4HI 20 4HI C29 C29 C 0 1 Y N N 7.322 34.239 -1.285 -9.052 -0.388 -1.256 C29 4HI 21 4HI C2 C2 C 0 1 Y N N 5.625 32.156 4.952 -2.126 0.903 0.411 C2 4HI 22 4HI C12 C12 C 0 1 Y N N 4.316 32.497 5.263 -0.897 1.319 0.835 C12 4HI 23 4HI C14 C14 C 0 1 N N N 1.993 31.845 4.545 -0.210 2.801 2.701 C14 4HI 24 4HI C27 C27 C 0 1 Y N N 6.004 32.417 8.478 -0.370 -2.240 0.334 C27 4HI 25 4HI C30 C30 C 0 1 Y N N 6.989 32.384 11.066 0.524 -4.851 0.091 C30 4HI 26 4HI F1 F1 F 0 1 N N N 7.459 32.340 12.323 0.960 -6.124 -0.021 F1 4HI 27 4HI C18 C18 C 0 1 Y N N 6.019 33.592 9.228 0.998 -2.511 0.298 C18 4HI 28 4HI C9 C9 C 0 1 N N R 1.298 31.839 8.926 3.665 0.389 0.422 C9 4HI 29 4HI O4 O4 O 0 1 N N N 0.223 32.501 8.284 4.029 -0.883 0.962 O4 4HI 30 4HI C11 C11 C 0 1 N N R 1.671 29.710 10.263 5.993 0.838 -0.368 C11 4HI 31 4HI O3 O3 O 0 1 N N N 1.675 30.407 11.490 6.469 -0.412 0.135 O3 4HI 32 4HI C35 C35 C 0 1 N N N 1.144 28.300 10.489 6.841 1.262 -1.568 C35 4HI 33 4HI C36 C36 C 0 1 N N N 2.211 27.443 11.123 8.255 1.526 -1.116 C36 4HI 34 4HI O6 O6 O 0 1 N N N 2.147 27.202 12.348 9.182 1.913 -2.006 O6 4HI 35 4HI O7 O7 O 0 1 N N N 3.111 26.983 10.397 8.552 1.389 0.047 O7 4HI 36 4HI H4 H4 H 0 1 N N N 7.831 30.696 1.866 -5.886 2.583 0.661 H4 4HI 37 4HI H4A H4A H 0 1 N N N 9.195 31.775 2.350 -5.502 2.757 -1.068 H4A 4HI 38 4HI H6 H6 H 0 1 N N N 3.598 32.284 3.282 -1.319 3.407 0.956 H6 4HI 39 4HI H7 H7 H 0 1 N N N 3.426 33.679 8.263 1.519 0.995 1.957 H7 4HI 40 4HI H7A H7A H 0 1 N N N 2.351 33.535 6.851 1.543 -0.769 1.722 H7A 4HI 41 4HI H8 H8 H 0 1 N N N 2.250 31.085 7.173 2.020 -0.463 -0.677 H8 4HI 42 4HI H8A H8A H 0 1 N N N 3.326 31.317 8.677 1.938 1.304 -0.483 H8A 4HI 43 4HI H10 H10 H 0 1 N N N -0.217 30.555 9.731 4.447 -0.126 -1.518 H10 4HI 44 4HI H10A H10A H 0 0 N N N 0.758 29.858 8.350 4.197 1.618 -1.266 H10A 4HI 45 4HI H13 H13 H 0 1 N N N 2.857 34.610 5.109 1.600 2.546 0.771 H13 4HI 46 4HI H13A H13A H 0 0 N N N 3.737 34.647 3.543 0.590 2.930 -0.644 H13A 4HI 47 4HI H13B H13B H 0 0 N N N 1.977 34.287 3.576 0.946 4.188 0.564 H13B 4HI 48 4HI H15 H15 H 0 1 N N N 6.503 34.474 11.127 2.497 -4.024 0.154 H15 4HI 49 4HI H17 H17 H 0 1 N N N 8.401 31.129 -0.481 -7.449 0.888 1.423 H17 4HI 50 4HI H20 H20 H 0 1 N N N 7.956 32.549 -2.452 -9.390 -0.515 0.851 H20 4HI 51 4HI H21 H21 H 0 1 N N N 6.494 30.332 8.428 -2.347 -3.083 0.259 H21 4HI 52 4HI H24 H24 H 0 1 N N N 7.360 30.303 10.735 -1.545 -5.398 0.045 H24 4HI 53 4HI H26 H26 H 0 1 N N N 7.187 34.316 2.109 -6.529 1.304 -2.721 H26 4HI 54 4HI HN2 HN2 H 0 1 N N N 7.861 32.717 3.957 -4.571 0.236 -0.198 HN2 4HI 55 4HI H23 H23 H 0 1 N N N 6.747 35.742 0.137 -8.479 -0.086 -3.293 H23 4HI 56 4HI H29 H29 H 0 1 N N N 7.127 34.863 -2.144 -9.905 -1.002 -1.507 H29 4HI 57 4HI H14 H14 H 0 1 N N N 1.935 31.646 5.625 0.673 2.203 2.929 H14 4HI 58 4HI H14A H14A H 0 0 N N N 1.099 32.401 4.227 -0.030 3.838 2.985 H14A 4HI 59 4HI H14B H14B H 0 0 N N N 2.046 30.892 3.999 -1.064 2.414 3.257 H14B 4HI 60 4HI H18 H18 H 0 1 N N N 5.656 34.514 8.799 1.712 -1.703 0.365 H18 4HI 61 4HI H9 H9 H 0 1 N N N 1.617 32.411 9.810 3.819 1.162 1.176 H9 4HI 62 4HI HO4 HO4 H 0 1 N N N -0.477 32.649 8.909 3.917 -1.618 0.345 HO4 4HI 63 4HI H11 H11 H 0 1 N N N 2.692 29.652 9.857 6.065 1.595 0.414 H11 4HI 64 4HI HO3 HO3 H 0 1 N N N 1.676 29.785 12.208 6.433 -1.134 -0.508 HO3 4HI 65 4HI H35 H35 H 0 1 N N N 0.269 28.342 11.155 6.840 0.466 -2.313 H35 4HI 66 4HI H35A H35A H 0 0 N N N 0.859 27.863 9.521 6.424 2.169 -2.006 H35A 4HI 67 4HI HO6 HO6 H 0 1 N N N 2.870 26.638 12.598 10.075 2.070 -1.669 HO6 4HI 68 # 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 4HI C12 N1 SING Y N 1 4HI N1 C5 SING Y N 2 4HI N1 C7 SING N N 3 4HI C2 N3 SING Y N 4 4HI N3 C5 DOUB Y N 5 4HI C32 C4 SING N N 6 4HI C4 N2 SING N N 7 4HI C4 H4 SING N N 8 4HI C4 H4A SING N N 9 4HI C5 C27 SING Y N 10 4HI C13 C6 SING N N 11 4HI C6 C14 SING N N 12 4HI C6 C12 SING N N 13 4HI C6 H6 SING N N 14 4HI C7 C8 SING N N 15 4HI C7 H7 SING N N 16 4HI C7 H7A SING N N 17 4HI C8 C9 SING N N 18 4HI C8 H8 SING N N 19 4HI C8 H8A SING N N 20 4HI C9 C10 SING N N 21 4HI C10 C11 SING N N 22 4HI C10 H10 SING N N 23 4HI C10 H10A SING N N 24 4HI C13 H13 SING N N 25 4HI C13 H13A SING N N 26 4HI C13 H13B SING N N 27 4HI C18 C15 DOUB Y N 28 4HI C15 C30 SING Y N 29 4HI C15 H15 SING N N 30 4HI C20 C17 DOUB Y N 31 4HI C17 C32 SING Y N 32 4HI C17 H17 SING N N 33 4HI C20 C29 SING Y N 34 4HI C20 H20 SING N N 35 4HI C27 C21 DOUB Y N 36 4HI C21 C24 SING Y N 37 4HI C21 H21 SING N N 38 4HI C24 C30 DOUB Y N 39 4HI C24 H24 SING N N 40 4HI C23 C26 SING Y N 41 4HI C32 C26 DOUB Y N 42 4HI C26 H26 SING N N 43 4HI O2 C3 DOUB N N 44 4HI N2 C3 SING N N 45 4HI C3 C2 SING N N 46 4HI N2 HN2 SING N N 47 4HI C29 C23 DOUB Y N 48 4HI C23 H23 SING N N 49 4HI C29 H29 SING N N 50 4HI C2 C12 DOUB Y N 51 4HI C14 H14 SING N N 52 4HI C14 H14A SING N N 53 4HI C14 H14B SING N N 54 4HI C27 C18 SING Y N 55 4HI C30 F1 SING N N 56 4HI C18 H18 SING N N 57 4HI O4 C9 SING N N 58 4HI C9 H9 SING N N 59 4HI O4 HO4 SING N N 60 4HI C11 C35 SING N N 61 4HI C11 O3 SING N N 62 4HI C11 H11 SING N N 63 4HI O3 HO3 SING N N 64 4HI C35 C36 SING N N 65 4HI C35 H35 SING N N 66 4HI C35 H35A SING N N 67 4HI O7 C36 DOUB N N 68 4HI C36 O6 SING N N 69 4HI O6 HO6 SING N N 70 # 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 4HI SMILES ACDLabs 10.04 "O=C(O)CC(O)CC(O)CCn2c(c(nc2c1ccc(F)cc1)C(=O)NCc3ccccc3)C(C)C" 4HI SMILES_CANONICAL CACTVS 3.341 "CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)NCc2ccccc2)c3ccc(F)cc3" 4HI SMILES CACTVS 3.341 "CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(nc1C(=O)NCc2ccccc2)c3ccc(F)cc3" 4HI 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)NCc3ccccc3" 4HI SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)c1c(nc(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)C(=O)NCc3ccccc3" 4HI InChI InChI 1.03 "InChI=1S/C27H32FN3O5/c1-17(2)25-24(27(36)29-16-18-6-4-3-5-7-18)30-26(19-8-10-20(28)11-9-19)31(25)13-12-21(32)14-22(33)15-23(34)35/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/t21-,22-/m1/s1" 4HI InChIKey InChI 1.03 ATGOOVTXNDYCBK-FGZHOGPDSA-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 4HI "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid" 4HI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[2-(4-fluorophenyl)-4-(phenylmethylcarbamoyl)-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 4HI "Create component" 2008-02-27 RCSB 4HI "Modify aromatic_flag" 2011-06-04 RCSB 4HI "Modify descriptor" 2011-06-04 RCSB #