data_3HI # _chem_comp.id 3HI _chem_comp.name "(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H35 F N2 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 574.639 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3HI _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 3CCT _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 3HI N1 N1 N 0 1 Y N N 48.037 14.381 22.986 -0.241 -0.237 0.650 N1 3HI 1 3HI C5 C5 C 0 1 Y N N 49.062 13.573 22.721 0.220 1.000 0.282 C5 3HI 2 3HI C6 C6 C 0 1 N N N 47.325 16.747 22.757 0.563 -2.641 0.761 C6 3HI 3 3HI C7 C7 C 0 1 N N N 46.814 13.939 23.644 -1.586 -0.508 1.163 C7 3HI 4 3HI C8 C8 C 0 1 N N N 45.760 13.680 22.587 -2.546 -0.721 -0.009 C8 3HI 5 3HI C10 C10 C 0 1 N N N 43.762 12.322 22.098 -4.911 -1.225 -0.637 C10 3HI 6 3HI C13 C13 C 0 1 N N N 46.910 17.334 21.408 1.597 -3.062 1.807 C13 3HI 7 3HI C15 C15 C 0 1 Y N N 49.979 10.189 24.180 -1.379 4.237 -0.747 C15 3HI 8 3HI C17 C17 C 0 1 Y N N 52.047 19.028 20.186 5.423 -2.798 -0.811 C17 3HI 9 3HI C20 C20 C 0 1 Y N N 52.612 20.244 19.789 6.655 -3.322 -1.153 C20 3HI 10 3HI C21 C21 C 0 1 Y N N 48.451 11.267 22.132 -1.142 2.668 1.532 C21 3HI 11 3HI C22 C22 C 0 1 Y N N 52.893 12.378 20.403 3.675 3.941 -0.237 C22 3HI 12 3HI C24 C24 C 0 1 Y N N 48.485 9.889 22.300 -1.855 3.848 1.577 C24 3HI 13 3HI C26 C26 C 0 1 Y N N 52.279 19.709 22.480 6.464 -1.512 0.936 C26 3HI 14 3HI C28 C28 C 0 1 Y N N 54.034 13.017 20.899 4.101 3.935 -1.553 C28 3HI 15 3HI O7 O7 O 0 1 N N N 45.352 9.781 18.952 -8.770 -2.299 0.510 O7 3HI 16 3HI C36 C36 C 0 1 N N N 44.338 9.463 19.634 -8.562 -2.372 -0.678 C36 3HI 17 3HI O6 O6 O 0 1 N N N 43.932 8.274 19.744 -9.526 -2.810 -1.503 O6 3HI 18 3HI C35 C35 C 0 1 N N N 43.591 10.544 20.373 -7.220 -1.971 -1.233 C35 3HI 19 3HI C11 C11 C 0 1 N N R 44.368 11.018 21.594 -6.311 -1.513 -0.091 C11 3HI 20 3HI O3 O3 O 0 1 N N N 44.307 10.062 22.647 -6.847 -0.326 0.497 O3 3HI 21 3HI C9 C9 C 0 1 N N R 44.610 12.929 23.220 -3.971 -0.887 0.522 C9 3HI 22 3HI O4 O4 O 0 1 N N N 43.874 13.850 24.002 -4.394 0.330 1.140 O4 3HI 23 3HI C27 C27 C 0 1 Y N N 49.190 12.112 22.970 -0.545 2.262 0.337 C27 3HI 24 3HI C30 C30 C 0 1 Y N N 49.254 9.356 23.328 -1.975 4.632 0.441 C30 3HI 25 3HI F1 F1 F 0 1 N N N 49.286 8.028 23.505 -2.674 5.787 0.491 F1 3HI 26 3HI C18 C18 C 0 1 Y N N 49.941 11.572 24.004 -0.669 3.056 -0.805 C18 3HI 27 3HI C12 C12 C 0 1 Y N N 48.307 15.644 22.582 0.714 -1.170 0.469 C12 3HI 28 3HI C14 C14 C 0 1 N N N 47.880 17.776 23.718 0.784 -3.441 -0.525 C14 3HI 29 3HI C2 C2 C 0 1 Y N N 49.599 15.692 22.023 1.840 -0.571 -0.021 C2 3HI 30 3HI C1 C1 C 0 1 Y N N 50.098 14.392 22.055 1.526 0.861 -0.149 C1 3HI 31 3HI C31 C31 C 0 1 Y N N 51.451 13.904 21.617 2.423 1.932 -0.638 C31 3HI 32 3HI C25 C25 C 0 1 Y N N 51.609 12.817 20.758 2.839 2.946 0.225 C25 3HI 33 3HI C19 C19 C 0 1 Y N N 53.884 14.098 21.769 3.692 2.932 -2.414 C19 3HI 34 3HI C16 C16 C 0 1 Y N N 52.603 14.529 22.131 2.856 1.932 -1.964 C16 3HI 35 3HI C3 C3 C 0 1 N N N 50.234 16.916 21.423 3.113 -1.228 -0.358 C3 3HI 36 3HI O1 O1 O 0 1 N N N 49.781 17.260 20.334 3.296 -1.660 -1.480 O1 3HI 37 3HI N2 N2 N 0 1 N N N 51.296 17.524 21.991 4.076 -1.351 0.577 N2 3HI 38 3HI C32 C32 C 0 1 Y N N 51.865 18.749 21.547 5.322 -1.889 0.233 C32 3HI 39 3HI O2 O2 O 0 1 N N N 52.141 19.484 23.778 6.371 -0.622 1.960 O2 3HI 40 3HI C23 C23 C 0 1 Y N N 52.841 20.925 22.090 7.696 -2.039 0.583 C23 3HI 41 3HI C29 C29 C 0 1 Y N N 53.010 21.197 20.732 7.789 -2.945 -0.457 C29 3HI 42 3HI H6 H6 H 0 1 N N N 46.400 16.353 23.204 -0.439 -2.835 1.142 H6 3HI 43 3HI H7 H7 H 0 1 N N N 47.009 13.015 24.208 -1.565 -1.404 1.783 H7 3HI 44 3HI H7A H7A H 0 1 N N N 46.463 14.714 24.341 -1.925 0.339 1.760 H7A 3HI 45 3HI H8 H8 H 0 1 N N N 45.399 14.636 22.181 -2.504 0.141 -0.674 H8 3HI 46 3HI H8A H8A H 0 1 N N N 46.190 13.084 21.769 -2.256 -1.618 -0.557 H8A 3HI 47 3HI H10 H10 H 0 1 N N N 43.710 13.037 21.264 -4.538 -2.103 -1.163 H10 3HI 48 3HI H10A H10A H 0 0 N N N 42.758 12.111 22.494 -4.956 -0.381 -1.325 H10A 3HI 49 3HI H13 H13 H 0 1 N N N 46.810 18.426 21.498 2.600 -2.867 1.426 H13 3HI 50 3HI H13A H13A H 0 0 N N N 47.675 17.097 20.654 1.440 -2.492 2.723 H13A 3HI 51 3HI H13B H13B H 0 0 N N N 45.946 16.902 21.101 1.489 -4.125 2.018 H13B 3HI 52 3HI H15 H15 H 0 1 N N N 50.570 9.763 24.977 -1.476 4.852 -1.629 H15 3HI 53 3HI H17 H17 H 0 1 N N N 51.751 18.303 19.443 4.540 -3.092 -1.359 H17 3HI 54 3HI H20 H20 H 0 1 N N N 52.743 20.451 18.737 6.732 -4.030 -1.965 H20 3HI 55 3HI H21 H21 H 0 1 N N N 47.847 11.693 21.345 -1.049 2.058 2.418 H21 3HI 56 3HI H22 H22 H 0 1 N N N 53.002 11.535 19.737 4.002 4.725 0.431 H22 3HI 57 3HI H24 H24 H 0 1 N N N 47.923 9.242 21.643 -2.317 4.163 2.501 H24 3HI 58 3HI H28 H28 H 0 1 N N N 55.019 12.678 20.612 4.756 4.717 -1.910 H28 3HI 59 3HI HO6 HO6 H 0 1 N N N 44.500 7.698 19.246 -10.370 -3.056 -1.100 HO6 3HI 60 3HI H35 H35 H 0 1 N N N 43.438 11.397 19.696 -6.766 -2.823 -1.739 H35 3HI 61 3HI H35A H35A H 0 0 N N N 42.628 10.133 20.711 -7.350 -1.154 -1.944 H35A 3HI 62 3HI H11 H11 H 0 1 N N N 45.418 11.158 21.297 -6.252 -2.298 0.663 H11 3HI 63 3HI HO3 HO3 H 0 1 N N N 44.293 9.186 22.280 -6.928 0.416 -0.118 HO3 3HI 64 3HI H9 H9 H 0 1 N N N 44.951 12.111 23.871 -3.994 -1.694 1.255 H9 3HI 65 3HI HO4 HO4 H 0 1 N N N 43.709 13.477 24.860 -4.398 1.092 0.545 HO4 3HI 66 3HI H18 H18 H 0 1 N N N 50.493 12.219 24.669 -0.209 2.747 -1.732 H18 3HI 67 3HI H14 H14 H 0 1 N N N 48.015 17.318 24.709 0.676 -4.504 -0.314 H14 3HI 68 3HI H14A H14A H 0 0 N N N 48.850 18.138 23.347 0.048 -3.141 -1.270 H14A 3HI 69 3HI H14B H14B H 0 0 N N N 47.179 18.620 23.797 1.787 -3.246 -0.906 H14B 3HI 70 3HI H25 H25 H 0 1 N N N 50.740 12.311 20.365 2.507 2.952 1.253 H25 3HI 71 3HI H19 H19 H 0 1 N N N 54.755 14.601 22.162 4.028 2.933 -3.441 H19 3HI 72 3HI H16 H16 H 0 1 N N N 52.496 15.356 22.817 2.538 1.149 -2.637 H16 3HI 73 3HI HN2 HN2 H 0 1 N N N 51.714 17.080 22.783 3.905 -1.067 1.489 HN2 3HI 74 3HI HO2 HO2 H 0 1 N N N 52.108 18.548 23.936 6.215 -1.030 2.823 HO2 3HI 75 3HI H23 H23 H 0 1 N N N 53.142 21.649 22.832 8.584 -1.742 1.122 H23 3HI 76 3HI H29 H29 H 0 1 N N N 53.443 22.133 20.413 8.749 -3.358 -0.728 H29 3HI 77 # 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 3HI C12 N1 SING Y N 1 3HI C5 N1 SING Y N 2 3HI N1 C7 SING N N 3 3HI C1 C5 DOUB Y N 4 3HI C5 C27 SING Y N 5 3HI C13 C6 SING N N 6 3HI C12 C6 SING N N 7 3HI C6 C14 SING N N 8 3HI C6 H6 SING N N 9 3HI C8 C7 SING N N 10 3HI C7 H7 SING N N 11 3HI C7 H7A SING N N 12 3HI C8 C9 SING N N 13 3HI C8 H8 SING N N 14 3HI C8 H8A SING N N 15 3HI C11 C10 SING N N 16 3HI C10 C9 SING N N 17 3HI C10 H10 SING N N 18 3HI C10 H10A SING N N 19 3HI C13 H13 SING N N 20 3HI C13 H13A SING N N 21 3HI C13 H13B SING N N 22 3HI C30 C15 DOUB Y N 23 3HI C18 C15 SING Y N 24 3HI C15 H15 SING N N 25 3HI C20 C17 DOUB Y N 26 3HI C17 C32 SING Y N 27 3HI C17 H17 SING N N 28 3HI C20 C29 SING Y N 29 3HI C20 H20 SING N N 30 3HI C21 C24 DOUB Y N 31 3HI C21 C27 SING Y N 32 3HI C21 H21 SING N N 33 3HI C22 C25 DOUB Y N 34 3HI C22 C28 SING Y N 35 3HI C22 H22 SING N N 36 3HI C24 C30 SING Y N 37 3HI C24 H24 SING N N 38 3HI C32 C26 DOUB Y N 39 3HI C23 C26 SING Y N 40 3HI C26 O2 SING N N 41 3HI C28 C19 DOUB Y N 42 3HI C28 H28 SING N N 43 3HI O7 C36 DOUB N N 44 3HI C36 O6 SING N N 45 3HI C36 C35 SING N N 46 3HI O6 HO6 SING N N 47 3HI C35 C11 SING N N 48 3HI C35 H35 SING N N 49 3HI C35 H35A SING N N 50 3HI C11 O3 SING N N 51 3HI C11 H11 SING N N 52 3HI O3 HO3 SING N N 53 3HI C9 O4 SING N N 54 3HI C9 H9 SING N N 55 3HI O4 HO4 SING N N 56 3HI C27 C18 DOUB Y N 57 3HI C30 F1 SING N N 58 3HI C18 H18 SING N N 59 3HI C2 C12 DOUB Y N 60 3HI C14 H14 SING N N 61 3HI C14 H14A SING N N 62 3HI C14 H14B SING N N 63 3HI C3 C2 SING N N 64 3HI C2 C1 SING Y N 65 3HI C31 C1 SING Y N 66 3HI C25 C31 SING Y N 67 3HI C31 C16 DOUB Y N 68 3HI C25 H25 SING N N 69 3HI C19 C16 SING Y N 70 3HI C19 H19 SING N N 71 3HI C16 H16 SING N N 72 3HI O1 C3 DOUB N N 73 3HI C3 N2 SING N N 74 3HI C32 N2 SING N N 75 3HI N2 HN2 SING N N 76 3HI O2 HO2 SING N N 77 3HI C29 C23 DOUB Y N 78 3HI C23 H23 SING N N 79 3HI C29 H29 SING N N 80 # 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 3HI SMILES ACDLabs 10.04 "O=C(O)CC(O)CC(O)CCn2c(c(c(c2c1ccc(F)cc1)c3ccccc3)C(=O)Nc4ccccc4O)C(C)C" 3HI 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)c1C(=O)Nc4ccccc4O" 3HI SMILES CACTVS 3.341 "CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccccc4O" 3HI 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)C(=O)Nc4ccccc4O" 3HI SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4O" 3HI InChI InChI 1.03 "InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-26-10-6-7-11-27(26)39)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-24(37)18-25(38)19-28(40)41/h3-15,20,24-25,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)/t24-,25-/m1/s1" 3HI InChIKey InChI 1.03 CZBPKFICAYVHHM-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 3HI "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid" 3HI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-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 3HI "Create component" 2008-02-27 RCSB 3HI "Modify aromatic_flag" 2011-06-04 RCSB 3HI "Modify descriptor" 2011-06-04 RCSB #