data_9HI # _chem_comp.id 9HI _chem_comp.name "(3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H35 F2 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 655.709 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9HI _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 3CDB _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 9HI N1 N1 N 0 1 Y N N 29.612 -15.264 10.189 -0.414 0.182 0.090 N1 9HI 1 9HI N3 N3 N 0 1 N N N 34.336 -18.041 4.269 3.657 4.605 -3.731 N3 9HI 2 9HI C5 C5 C 0 1 Y N N 30.554 -14.335 10.448 0.042 -1.089 -0.145 C5 9HI 3 9HI C6 C6 C 0 1 N N N 29.353 -17.808 10.364 0.340 2.248 1.386 C6 9HI 4 9HI C7 C7 C 0 1 N N N 28.307 -14.905 9.617 -1.657 0.751 -0.436 C7 9HI 5 9HI C8 C8 C 0 1 N N N 27.282 -14.560 10.686 -2.818 0.384 0.492 C8 9HI 6 9HI C10 C10 C 0 1 N N N 25.277 -13.184 11.214 -5.276 0.623 0.867 C10 9HI 7 9HI C13 C13 C 0 1 N N N 28.868 -18.047 8.934 1.536 3.071 0.904 C13 9HI 8 9HI C15 C15 C 0 1 Y N N 31.263 -10.830 9.192 -1.523 -4.333 -1.204 C15 9HI 9 9HI C17 C17 C 0 1 Y N N 34.749 -16.862 8.609 5.072 2.642 0.468 C17 9HI 10 9HI C20 C20 C 0 1 Y N N 34.729 -16.763 7.217 5.126 3.659 -0.458 C20 9HI 11 9HI C21 C21 C 0 1 Y N N 29.978 -12.090 11.305 -0.981 -1.835 -2.289 C21 9HI 12 9HI C22 C22 C 0 1 Y N N 34.475 -13.386 13.050 3.555 -3.991 -0.547 C22 9HI 13 9HI C24 C24 C 0 1 Y N N 29.989 -10.705 11.234 -1.603 -2.800 -3.053 C24 9HI 14 9HI C26 C26 C 0 1 Y N N 32.632 -18.011 8.563 3.472 1.469 -0.905 C26 9HI 15 9HI C28 C28 C 0 1 Y N N 35.446 -13.164 12.076 3.697 -4.703 0.633 C28 9HI 16 9HI O5 O5 O 0 1 N N N 32.908 -16.334 4.478 5.127 5.636 -2.424 O5 9HI 17 9HI C3 C3 C 0 1 N N N 33.613 -17.190 4.998 4.406 4.676 -2.613 C3 9HI 18 9HI C29 C29 C 0 1 Y N N 33.660 -17.289 6.496 4.350 3.588 -1.618 C29 9HI 19 9HI C23 C23 C 0 1 Y N N 32.616 -17.909 7.173 3.521 2.483 -1.835 C23 9HI 20 9HI C32 C32 C 0 1 Y N N 33.699 -17.483 9.296 4.246 1.543 0.249 C32 9HI 21 9HI N2 N2 N 0 1 N N N 33.751 -17.552 10.655 4.198 0.515 1.184 N2 9HI 22 9HI S1 S1 S 0 1 N N N 32.421 -17.531 11.553 2.891 0.372 2.191 S1 9HI 23 9HI O1 O1 O 0 1 N N N 31.812 -18.822 11.550 3.127 -0.777 2.993 O1 9HI 24 9HI O2 O2 O 0 1 N N N 32.808 -17.226 12.902 2.659 1.664 2.734 O2 9HI 25 9HI C2 C2 C 0 1 Y N N 31.391 -16.350 11.008 1.495 -0.003 1.184 C2 9HI 26 9HI C1 C1 C 0 1 Y N N 31.722 -15.018 11.007 1.242 -1.233 0.532 C1 9HI 27 9HI C31 C31 C 0 1 Y N N 33.006 -14.374 11.420 2.096 -2.444 0.567 C31 9HI 28 9HI C25 C25 C 0 1 Y N N 33.258 -13.987 12.729 2.760 -2.864 -0.585 C25 9HI 29 9HI C16 C16 C 0 1 Y N N 33.977 -14.146 10.446 2.238 -3.166 1.751 C16 9HI 30 9HI C19 C19 C 0 1 Y N N 35.193 -13.548 10.766 3.039 -4.289 1.780 C19 9HI 31 9HI F2 F2 F 0 1 N N N 36.618 -12.584 12.396 4.480 -5.803 0.666 F2 9HI 32 9HI C12 C12 C 0 1 Y N N 30.088 -16.514 10.504 0.476 0.830 0.896 C12 9HI 33 9HI C14 C14 C 0 1 N N N 28.223 -17.883 11.393 0.299 2.257 2.916 C14 9HI 34 9HI C27 C27 C 0 1 Y N N 30.606 -12.852 10.326 -0.624 -2.117 -0.968 C27 9HI 35 9HI C30 C30 C 0 1 Y N N 30.631 -10.075 10.177 -1.875 -4.047 -2.514 C30 9HI 36 9HI C18 C18 C 0 1 Y N N 31.247 -12.224 9.265 -0.901 -3.376 -0.430 C18 9HI 37 9HI F1 F1 F 0 1 N N N 30.637 -8.735 10.118 -2.484 -4.988 -3.267 F1 9HI 38 9HI C9 C9 C 0 1 N N R 26.082 -13.821 10.092 -4.132 0.878 -0.116 C9 9HI 39 9HI O4 O4 O 0 1 N N N 25.227 -14.725 9.414 -4.386 0.177 -1.335 O4 9HI 40 9HI C11 C11 C 0 1 N N R 25.865 -11.861 11.674 -6.568 1.228 0.314 C11 9HI 41 9HI O3 O3 O 0 1 N N N 25.676 -10.885 10.672 -6.940 0.544 -0.884 O3 9HI 42 9HI C35 C35 C 0 1 N N N 25.150 -11.423 12.940 -7.684 1.083 1.351 C35 9HI 43 9HI C36 C36 C 0 1 N N N 25.927 -10.313 13.590 -8.922 1.786 0.859 C36 9HI 44 9HI O6 O6 O 0 1 N N N 25.547 -9.161 13.481 -8.913 2.346 -0.212 O6 9HI 45 9HI O7 O7 O 0 1 N N N 27.027 -10.606 14.275 -10.035 1.791 1.609 O7 9HI 46 9HI HN3 HN3 H 0 1 N N N 34.229 -17.892 3.286 3.694 5.321 -4.385 HN3 9HI 47 9HI HN3A HN3A H 0 0 N N N 34.921 -18.750 4.662 3.081 3.839 -3.882 HN3A 9HI 48 9HI H6 H6 H 0 1 N N N 30.054 -18.629 10.574 -0.580 2.681 0.995 H6 9HI 49 9HI H7 H7 H 0 1 N N N 28.440 -14.029 8.965 -1.566 1.836 -0.491 H7 9HI 50 9HI H7A H7A H 0 1 N N N 27.932 -15.775 9.059 -1.848 0.351 -1.431 H7A 9HI 51 9HI H8 H8 H 0 1 N N N 26.929 -15.491 11.153 -2.858 -0.698 0.613 H8 9HI 52 9HI H8A H8A H 0 1 N N N 27.761 -13.904 11.427 -2.668 0.854 1.464 H8A 9HI 53 9HI H10 H10 H 0 1 N N N 24.255 -13.003 10.850 -5.406 -0.451 1.002 H10 9HI 54 9HI H10A H10A H 0 0 N N N 25.291 -13.874 12.071 -5.041 1.084 1.827 H10A 9HI 55 9HI H13 H13 H 0 1 N N N 27.770 -18.104 8.924 1.421 3.292 -0.157 H13 9HI 56 9HI H13A H13A H 0 0 N N N 29.198 -17.217 8.292 1.586 4.004 1.465 H13A 9HI 57 9HI H13B H13B H 0 0 N N N 29.288 -18.992 8.558 2.454 2.504 1.059 H13B 9HI 58 9HI H15 H15 H 0 1 N N N 31.765 -10.337 8.372 -1.741 -5.305 -0.787 H15 9HI 59 9HI H17 H17 H 0 1 N N N 35.583 -16.455 9.162 5.675 2.694 1.362 H17 9HI 60 9HI H20 H20 H 0 1 N N N 35.543 -16.278 6.699 5.767 4.511 -0.288 H20 9HI 61 9HI H21 H21 H 0 1 N N N 29.478 -12.580 12.127 -0.770 -0.864 -2.711 H21 9HI 62 9HI H22 H22 H 0 1 N N N 34.668 -13.088 14.070 4.070 -4.318 -1.439 H22 9HI 63 9HI H24 H24 H 0 1 N N N 29.500 -10.119 11.998 -1.879 -2.583 -4.075 H24 9HI 64 9HI H26 H26 H 0 1 N N N 31.817 -18.500 9.076 2.831 0.616 -1.072 H26 9HI 65 9HI H23 H23 H 0 1 N N N 31.784 -18.316 6.617 2.921 2.425 -2.731 H23 9HI 66 9HI HN2 HN2 H 0 1 N N N 34.201 -18.420 10.863 4.929 -0.119 1.246 HN2 9HI 67 9HI H25 H25 H 0 1 N N N 32.515 -14.151 13.496 2.654 -2.308 -1.505 H25 9HI 68 9HI H16 H16 H 0 1 N N N 33.783 -14.439 9.425 1.725 -2.844 2.646 H16 9HI 69 9HI H19 H19 H 0 1 N N N 35.936 -13.384 9.999 3.149 -4.849 2.697 H19 9HI 70 9HI H14 H14 H 0 1 N N N 28.650 -17.901 12.407 0.963 1.484 3.302 H14 9HI 71 9HI H14A H14A H 0 0 N N N 27.571 -17.004 11.286 0.623 3.231 3.282 H14A 9HI 72 9HI H14B H14B H 0 0 N N N 27.636 -18.798 11.226 -0.720 2.063 3.253 H14B 9HI 73 9HI H18 H18 H 0 1 N N N 31.731 -12.812 8.500 -0.627 -3.600 0.591 H18 9HI 74 9HI H9 H9 H 0 1 N N N 26.459 -13.061 9.391 -4.059 1.947 -0.320 H9 9HI 75 9HI HO4 HO4 H 0 1 N N N 25.036 -14.390 8.546 -4.463 -0.781 -1.229 HO4 9HI 76 9HI H11 H11 H 0 1 N N N 26.941 -11.979 11.868 -6.410 2.284 0.096 H11 9HI 77 9HI HO3 HO3 H 0 1 N N N 25.634 -10.024 11.072 -7.097 -0.403 -0.764 HO3 9HI 78 9HI H35 H35 H 0 1 N N N 24.140 -11.066 12.688 -7.903 0.026 1.504 H35 9HI 79 9HI H35A H35A H 0 0 N N N 25.073 -12.274 13.633 -7.364 1.528 2.294 H35A 9HI 80 9HI HO7 HO7 H 0 1 N N N 27.407 -9.807 14.621 -10.804 2.255 1.251 HO7 9HI 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 9HI C7 N1 SING N N 1 9HI N1 C5 SING Y N 2 9HI N1 C12 SING Y N 3 9HI N3 C3 SING N N 4 9HI N3 HN3 SING N N 5 9HI N3 HN3A SING N N 6 9HI C27 C5 SING Y N 7 9HI C5 C1 DOUB Y N 8 9HI C13 C6 SING N N 9 9HI C6 C12 SING N N 10 9HI C6 C14 SING N N 11 9HI C6 H6 SING N N 12 9HI C7 C8 SING N N 13 9HI C7 H7 SING N N 14 9HI C7 H7A SING N N 15 9HI C9 C8 SING N N 16 9HI C8 H8 SING N N 17 9HI C8 H8A SING N N 18 9HI C9 C10 SING N N 19 9HI C10 C11 SING N N 20 9HI C10 H10 SING N N 21 9HI C10 H10A SING N N 22 9HI C13 H13 SING N N 23 9HI C13 H13A SING N N 24 9HI C13 H13B SING N N 25 9HI C15 C18 DOUB Y N 26 9HI C15 C30 SING Y N 27 9HI C15 H15 SING N N 28 9HI C20 C17 DOUB Y N 29 9HI C17 C32 SING Y N 30 9HI C17 H17 SING N N 31 9HI C29 C20 SING Y N 32 9HI C20 H20 SING N N 33 9HI C27 C21 DOUB Y N 34 9HI C24 C21 SING Y N 35 9HI C21 H21 SING N N 36 9HI C28 C22 DOUB Y N 37 9HI C25 C22 SING Y N 38 9HI C22 H22 SING N N 39 9HI C30 C24 DOUB Y N 40 9HI C24 H24 SING N N 41 9HI C23 C26 SING Y N 42 9HI C26 C32 DOUB Y N 43 9HI C26 H26 SING N N 44 9HI C19 C28 SING Y N 45 9HI C28 F2 SING N N 46 9HI O5 C3 DOUB N N 47 9HI C3 C29 SING N N 48 9HI C29 C23 DOUB Y N 49 9HI C23 H23 SING N N 50 9HI C32 N2 SING N N 51 9HI N2 S1 SING N N 52 9HI N2 HN2 SING N N 53 9HI C2 S1 SING N N 54 9HI O1 S1 DOUB N N 55 9HI S1 O2 DOUB N N 56 9HI C12 C2 DOUB Y N 57 9HI C1 C2 SING Y N 58 9HI C1 C31 SING Y N 59 9HI C16 C31 SING Y N 60 9HI C31 C25 DOUB Y N 61 9HI C25 H25 SING N N 62 9HI C16 C19 DOUB Y N 63 9HI C16 H16 SING N N 64 9HI C19 H19 SING N N 65 9HI C14 H14 SING N N 66 9HI C14 H14A SING N N 67 9HI C14 H14B SING N N 68 9HI C18 C27 SING Y N 69 9HI F1 C30 SING N N 70 9HI C18 H18 SING N N 71 9HI O4 C9 SING N N 72 9HI C9 H9 SING N N 73 9HI O4 HO4 SING N N 74 9HI O3 C11 SING N N 75 9HI C11 C35 SING N N 76 9HI C11 H11 SING N N 77 9HI O3 HO3 SING N N 78 9HI C35 C36 SING N N 79 9HI C35 H35 SING N N 80 9HI C35 H35A SING N N 81 9HI O6 C36 DOUB N N 82 9HI C36 O7 SING N N 83 9HI O7 HO7 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 9HI SMILES ACDLabs 10.04 "O=C(N)c1ccc(cc1)NS(=O)(=O)c3c(c(c2ccc(F)cc2)n(c3C(C)C)CCC(O)CC(O)CC(=O)O)c4ccc(F)cc4" 9HI SMILES_CANONICAL CACTVS 3.341 "CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1[S](=O)(=O)Nc4ccc(cc4)C(N)=O" 9HI SMILES CACTVS 3.341 "CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1[S](=O)(=O)Nc4ccc(cc4)C(N)=O" 9HI 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)c3ccc(cc3)F)S(=O)(=O)Nc4ccc(cc4)C(=O)N" 9HI SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)c3ccc(cc3)F)S(=O)(=O)Nc4ccc(cc4)C(=O)N" 9HI InChI InChI 1.03 "InChI=1S/C33H35F2N3O7S/c1-19(2)30-32(46(44,45)37-25-13-7-22(8-14-25)33(36)43)29(20-3-9-23(34)10-4-20)31(21-5-11-24(35)12-6-21)38(30)16-15-26(39)17-27(40)18-28(41)42/h3-14,19,26-27,37,39-40H,15-18H2,1-2H3,(H2,36,43)(H,41,42)/t26-,27-/m1/s1" 9HI InChIKey InChI 1.03 IYYNBGFAAGBIAX-KAYWLYCHSA-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 9HI "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid" 9HI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[4-[(4-aminocarbonylphenyl)sulfamoyl]-2,3-bis(4-fluorophenyl)-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 9HI "Create component" 2008-02-27 RCSB 9HI "Modify aromatic_flag" 2011-06-04 RCSB 9HI "Modify descriptor" 2011-06-04 RCSB #