data_8HI # _chem_comp.id 8HI _chem_comp.name "(3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H36 F N3 O7 S" _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 637.718 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8HI _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 3CDA _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 8HI N1 N1 N 0 1 N N N 25.300 -18.563 30.110 -2.724 0.721 0.315 N1 8HI 1 8HI C4 C4 C 0 1 Y N N 25.137 -18.594 23.780 2.178 -3.026 0.950 C4 8HI 2 8HI C5 C5 C 0 1 Y N N 25.415 -18.422 22.420 3.042 -4.071 1.206 C5 8HI 3 8HI C6 C6 C 0 1 Y N N 24.056 -17.710 25.918 1.077 -1.449 -0.637 C6 8HI 4 8HI C7 C7 C 0 1 Y N N 22.773 -17.930 26.395 1.418 -0.217 -1.111 C7 8HI 5 8HI C8 C8 C 0 1 Y N N 24.156 -17.661 28.139 -0.791 -0.208 -0.839 C8 8HI 6 8HI C10 C10 C 0 1 Y N N 26.369 -17.251 26.809 -1.147 -2.593 0.039 C10 8HI 7 8HI C13 C13 C 0 1 Y N N 29.125 -16.887 26.477 -2.676 -4.706 0.967 C13 8HI 8 8HI C15 C15 C 0 1 Y N N 26.845 -16.192 26.045 -1.245 -3.767 -0.708 C15 8HI 9 8HI C17 C17 C 0 1 Y N N 25.729 -18.599 31.404 -4.097 0.982 0.382 C17 8HI 10 8HI C20 C20 C 0 1 Y N N 26.628 -18.928 34.049 -6.812 1.495 0.515 C20 8HI 11 8HI C21 C21 C 0 1 Y N N 26.679 -17.681 33.427 -6.177 1.456 -0.713 C21 8HI 12 8HI C22 C22 C 0 1 Y N N 26.253 -17.514 32.108 -4.821 1.200 -0.783 C22 8HI 13 8HI C24 C24 C 0 1 N N N 21.971 -19.351 29.569 -0.227 2.833 -0.584 C24 8HI 14 8HI C26 C26 C 0 1 N N N 21.545 -18.207 25.545 2.816 0.236 -1.444 C26 8HI 15 8HI C28 C28 C 0 1 N N R 19.530 -17.185 24.455 4.877 1.323 -0.544 C28 8HI 16 8HI O5 O5 O 0 1 N N N 21.530 -12.527 22.880 10.036 3.146 2.410 O5 8HI 17 8HI C32 C32 C 0 1 N N N 20.582 -12.883 22.195 9.204 2.791 1.418 C32 8HI 18 8HI O6 O6 O 0 1 N N N 20.551 -12.566 20.905 9.628 2.647 0.296 O6 8HI 19 8HI C31 C31 C 0 1 N N N 19.460 -13.704 22.799 7.740 2.572 1.704 C31 8HI 20 8HI C30 C30 C 0 1 N N R 19.958 -15.106 23.096 7.021 2.178 0.412 C30 8HI 21 8HI O4 O4 O 0 1 N N N 19.995 -15.830 21.884 7.067 3.269 -0.510 O4 8HI 22 8HI C29 C29 C 0 1 N N N 19.025 -15.799 24.075 5.563 1.835 0.724 C29 8HI 23 8HI O3 O3 O 0 1 N N N 18.444 -18.012 24.867 4.820 2.372 -1.512 O3 8HI 24 8HI C27 C27 C 0 1 N N N 20.551 -17.055 25.581 3.458 0.863 -0.205 C27 8HI 25 8HI C3 C3 C 0 1 Y N N 24.410 -17.621 24.470 2.009 -2.569 -0.356 C3 8HI 26 8HI C2 C2 C 0 1 Y N N 23.970 -16.488 23.798 2.717 -3.167 -1.396 C2 8HI 27 8HI C1 C1 C 0 1 Y N N 24.243 -16.319 22.450 3.583 -4.208 -1.130 C1 8HI 28 8HI C C C 0 1 Y N N 24.968 -17.276 21.760 3.740 -4.666 0.168 C 8HI 29 8HI F F F 0 1 N N N 25.209 -17.077 20.448 4.585 -5.689 0.424 F 8HI 30 8HI N N N 0 1 Y N N 22.870 -17.902 27.756 0.298 0.535 -1.234 N 8HI 31 8HI C23 C23 C 0 1 N N N 21.718 -18.129 28.687 0.252 1.918 -1.712 C23 8HI 32 8HI C25 C25 C 0 1 N N N 21.409 -16.890 29.519 -0.713 2.018 -2.895 C25 8HI 33 8HI C9 C9 C 0 1 Y N N 24.903 -17.500 26.974 -0.329 -1.462 -0.457 C9 8HI 34 8HI C11 C11 C 0 1 Y N N 27.280 -18.141 27.386 -1.827 -2.486 1.253 C11 8HI 35 8HI C12 C12 C 0 1 Y N N 28.653 -17.959 27.229 -2.587 -3.542 1.709 C12 8HI 36 8HI C14 C14 C 0 1 Y N N 28.218 -16.007 25.885 -2.009 -4.817 -0.240 C14 8HI 37 8HI C16 C16 C 0 1 N N N 24.698 -17.516 29.526 -2.184 0.241 -0.822 C16 8HI 38 8HI O O O 0 1 N N N 24.293 -16.550 30.162 -2.855 0.180 -1.837 O 8HI 39 8HI C18 C18 C 0 1 Y N N 25.711 -19.846 32.017 -4.739 1.017 1.613 C18 8HI 40 8HI C19 C19 C 0 1 Y N N 26.134 -20.014 33.330 -6.095 1.273 1.676 C19 8HI 41 8HI S S S 0 1 N N N 27.122 -19.124 35.564 -8.541 1.823 0.599 S 8HI 42 8HI O1 O1 O 0 1 N N N 26.556 -18.123 36.401 -8.789 2.338 1.900 O1 8HI 43 8HI O2 O2 O 0 1 N N N 26.710 -20.413 36.041 -8.876 2.523 -0.591 O2 8HI 44 8HI N2 N2 N 0 1 N N N 28.724 -19.035 35.615 -9.321 0.364 0.518 N2 8HI 45 8HI HN1 HN1 H 0 1 N N N 25.445 -19.381 29.553 -2.161 0.891 1.086 HN1 8HI 46 8HI H4 H4 H 0 1 N N N 25.484 -19.477 24.296 1.631 -2.566 1.759 H4 8HI 47 8HI H5 H5 H 0 1 N N N 25.974 -19.174 21.882 3.174 -4.425 2.218 H5 8HI 48 8HI H13 H13 H 0 1 N N N 30.187 -16.737 26.352 -3.272 -5.531 1.329 H13 8HI 49 8HI H15 H15 H 0 1 N N N 26.151 -15.511 25.575 -0.725 -3.854 -1.650 H15 8HI 50 8HI H21 H21 H 0 1 N N N 27.055 -16.830 33.975 -6.741 1.625 -1.618 H21 8HI 51 8HI H22 H22 H 0 1 N N N 26.329 -16.547 31.633 -4.326 1.169 -1.742 H22 8HI 52 8HI H24 H24 H 0 1 N N N 22.032 -20.251 28.940 0.393 2.676 0.299 H24 8HI 53 8HI H24A H24A H 0 0 N N N 22.917 -19.220 30.114 -0.151 3.873 -0.901 H24A 8HI 54 8HI H24B H24B H 0 0 N N N 21.146 -19.461 30.288 -1.265 2.601 -0.344 H24B 8HI 55 8HI H26 H26 H 0 1 N N N 21.866 -18.361 24.504 3.408 -0.621 -1.767 H26 8HI 56 8HI H26A H26A H 0 0 N N N 21.046 -19.099 25.950 2.777 0.973 -2.246 H26A 8HI 57 8HI H28 H28 H 0 1 N N N 20.007 -17.652 23.580 5.444 0.485 -0.950 H28 8HI 58 8HI HO5 HO5 H 0 1 N N N 22.145 -12.042 22.343 10.966 3.275 2.177 HO5 8HI 59 8HI H31 H31 H 0 1 N N N 19.122 -13.230 23.732 7.629 1.775 2.439 H31 8HI 60 8HI H31A H31A H 0 0 N N N 18.622 -13.757 22.088 7.305 3.491 2.097 H31A 8HI 61 8HI H30 H30 H 0 1 N N N 20.961 -15.057 23.545 7.513 1.311 -0.027 H30 8HI 62 8HI HO4 HO4 H 0 1 N N N 20.003 -15.224 21.153 6.647 4.077 -0.184 HO4 8HI 63 8HI H29 H29 H 0 1 N N N 18.035 -15.901 23.606 5.048 2.727 1.081 H29 8HI 64 8HI H29A H29A H 0 0 N N N 18.974 -15.190 24.990 5.528 1.064 1.494 H29A 8HI 65 8HI HO3 HO3 H 0 1 N N N 18.520 -18.196 25.796 4.330 3.152 -1.217 HO3 8HI 66 8HI H27 H27 H 0 1 N N N 20.024 -17.066 26.546 2.866 1.719 0.117 H27 8HI 67 8HI H27A H27A H 0 0 N N N 21.100 -16.111 25.453 3.496 0.125 0.597 H27A 8HI 68 8HI H2 H2 H 0 1 N N N 23.411 -15.733 24.330 2.589 -2.817 -2.410 H2 8HI 69 8HI H1 H1 H 0 1 N N N 23.889 -15.438 21.936 4.133 -4.672 -1.935 H1 8HI 70 8HI H23 H23 H 0 1 N N N 20.826 -18.330 28.075 1.249 2.226 -2.030 H23 8HI 71 8HI H25 H25 H 0 1 N N N 21.335 -17.170 30.580 -1.731 1.837 -2.549 H25 8HI 72 8HI H25A H25A H 0 0 N N N 22.214 -16.152 29.390 -0.650 3.015 -3.332 H25A 8HI 73 8HI H25B H25B H 0 0 N N N 20.455 -16.454 29.187 -0.447 1.274 -3.645 H25B 8HI 74 8HI H11 H11 H 0 1 N N N 26.915 -18.980 27.960 -1.757 -1.578 1.833 H11 8HI 75 8HI H12 H12 H 0 1 N N N 29.347 -18.647 27.689 -3.110 -3.462 2.651 H12 8HI 76 8HI H14 H14 H 0 1 N N N 28.582 -15.176 25.299 -2.082 -5.728 -0.815 H14 8HI 77 8HI H18 H18 H 0 1 N N N 25.361 -20.703 31.461 -4.179 0.843 2.520 H18 8HI 78 8HI H19 H19 H 0 1 N N N 26.080 -20.988 33.794 -6.595 1.301 2.632 H19 8HI 79 8HI HN2 HN2 H 0 1 N N N 29.087 -19.016 34.683 -8.809 -0.456 0.439 HN2 8HI 80 8HI HN2A HN2A H 0 0 N N N 28.996 -18.201 36.095 -10.290 0.330 0.549 HN2A 8HI 81 # 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 8HI C16 N1 SING N N 1 8HI N1 C17 SING N N 2 8HI N1 HN1 SING N N 3 8HI C5 C4 DOUB Y N 4 8HI C4 C3 SING Y N 5 8HI C4 H4 SING N N 6 8HI C C5 SING Y N 7 8HI C5 H5 SING N N 8 8HI C3 C6 SING Y N 9 8HI C6 C7 DOUB Y N 10 8HI C6 C9 SING Y N 11 8HI C26 C7 SING N N 12 8HI C7 N SING Y N 13 8HI C9 C8 DOUB Y N 14 8HI N C8 SING Y N 15 8HI C8 C16 SING N N 16 8HI C15 C10 DOUB Y N 17 8HI C10 C9 SING Y N 18 8HI C10 C11 SING Y N 19 8HI C14 C13 DOUB Y N 20 8HI C13 C12 SING Y N 21 8HI C13 H13 SING N N 22 8HI C14 C15 SING Y N 23 8HI C15 H15 SING N N 24 8HI C17 C18 DOUB Y N 25 8HI C17 C22 SING Y N 26 8HI C19 C20 DOUB Y N 27 8HI C21 C20 SING Y N 28 8HI C20 S SING N N 29 8HI C22 C21 DOUB Y N 30 8HI C21 H21 SING N N 31 8HI C22 H22 SING N N 32 8HI C23 C24 SING N N 33 8HI C24 H24 SING N N 34 8HI C24 H24A SING N N 35 8HI C24 H24B SING N N 36 8HI C26 C27 SING N N 37 8HI C26 H26 SING N N 38 8HI C26 H26A SING N N 39 8HI C29 C28 SING N N 40 8HI C28 O3 SING N N 41 8HI C28 C27 SING N N 42 8HI C28 H28 SING N N 43 8HI C32 O5 SING N N 44 8HI O5 HO5 SING N N 45 8HI O6 C32 DOUB N N 46 8HI C32 C31 SING N N 47 8HI C31 C30 SING N N 48 8HI C31 H31 SING N N 49 8HI C31 H31A SING N N 50 8HI O4 C30 SING N N 51 8HI C30 C29 SING N N 52 8HI C30 H30 SING N N 53 8HI O4 HO4 SING N N 54 8HI C29 H29 SING N N 55 8HI C29 H29A SING N N 56 8HI O3 HO3 SING N N 57 8HI C27 H27 SING N N 58 8HI C27 H27A SING N N 59 8HI C2 C3 DOUB Y N 60 8HI C1 C2 SING Y N 61 8HI C2 H2 SING N N 62 8HI C C1 DOUB Y N 63 8HI C1 H1 SING N N 64 8HI F C SING N N 65 8HI N C23 SING N N 66 8HI C23 C25 SING N N 67 8HI C23 H23 SING N N 68 8HI C25 H25 SING N N 69 8HI C25 H25A SING N N 70 8HI C25 H25B SING N N 71 8HI C12 C11 DOUB Y N 72 8HI C11 H11 SING N N 73 8HI C12 H12 SING N N 74 8HI C14 H14 SING N N 75 8HI C16 O DOUB N N 76 8HI C18 C19 SING Y N 77 8HI C18 H18 SING N N 78 8HI C19 H19 SING N N 79 8HI S N2 SING N N 80 8HI S O2 DOUB N N 81 8HI S O1 DOUB N N 82 8HI N2 HN2 SING N N 83 8HI N2 HN2A SING N N 84 # 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 8HI SMILES ACDLabs 10.04 "O=S(=O)(N)c1ccc(cc1)NC(=O)c2c(c(c(n2C(C)C)CCC(O)CC(O)CC(=O)O)c3ccc(F)cc3)c4ccccc4" 8HI SMILES_CANONICAL CACTVS 3.341 "CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccc(cc4)[S](N)(=O)=O" 8HI SMILES CACTVS 3.341 "CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccc(cc4)[S](N)(=O)=O" 8HI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)n1c(c(c(c1C(=O)Nc2ccc(cc2)S(=O)(=O)N)c3ccccc3)c4ccc(cc4)F)CC[C@H](C[C@H](CC(=O)O)O)O" 8HI SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)n1c(c(c(c1C(=O)Nc2ccc(cc2)S(=O)(=O)N)c3ccccc3)c4ccc(cc4)F)CCC(CC(CC(=O)O)O)O" 8HI InChI InChI 1.03 "InChI=1S/C33H36FN3O7S/c1-20(2)37-28(17-14-25(38)18-26(39)19-29(40)41)30(22-8-10-23(34)11-9-22)31(21-6-4-3-5-7-21)32(37)33(42)36-24-12-15-27(16-13-24)45(35,43)44/h3-13,15-16,20,25-26,38-39H,14,17-19H2,1-2H3,(H,36,42)(H,40,41)(H2,35,43,44)/t25-,26-/m1/s1" 8HI InChIKey InChI 1.03 ZBCQTJGKEZGMGJ-CLJLJLNGSA-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 8HI "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid" 8HI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[(4-sulfamoylphenyl)carbamoyl]pyrrol-2-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 8HI "Create component" 2008-02-27 RCSB 8HI "Modify aromatic_flag" 2011-06-04 RCSB 8HI "Modify descriptor" 2011-06-04 RCSB #