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                    2008-10-14 
_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 Y N 1  
9HI N1  C5   SING Y N 2  
9HI N1  C12  SING N N 3  
9HI N3  C3   SING N N 4  
9HI N3  HN3  SING N N 5  
9HI N3  HN3A SING Y N 6  
9HI C27 C5   SING N N 7  
9HI C5  C1   DOUB N 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 Y N 23 
9HI C13 H13A SING Y N 24 
9HI C13 H13B SING N N 25 
9HI C15 C18  DOUB Y N 26 
9HI C15 C30  SING N N 27 
9HI C15 H15  SING Y N 28 
9HI C20 C17  DOUB N N 29 
9HI C17 C32  SING N 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 N N 35 
9HI C21 H21  SING Y N 36 
9HI C28 C22  DOUB N N 37 
9HI C25 C22  SING N N 38 
9HI C22 H22  SING N N 39 
9HI C30 C24  DOUB Y N 40 
9HI C24 H24  SING Y N 41 
9HI C23 C26  SING Y N 42 
9HI C26 C32  DOUB N N 43 
9HI C26 H26  SING N N 44 
9HI C19 C28  SING N 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 N N 49 
9HI C23 H23  SING Y N 50 
9HI C32 N2   SING N N 51 
9HI N2  S1   SING Y N 52 
9HI N2  HN2  SING Y N 53 
9HI C2  S1   SING N N 54 
9HI O1  S1   DOUB Y N 55 
9HI S1  O2   DOUB Y N 56 
9HI C12 C2   DOUB N N 57 
9HI C1  C2   SING Y N 58 
9HI C1  C31  SING N N 59 
9HI C16 C31  SING Y N 60 
9HI C31 C25  DOUB N N 61 
9HI C25 H25  SING N N 62 
9HI C16 C19  DOUB N N 63 
9HI C16 H16  SING N N 64 
9HI C19 H19  SING Y N 65 
9HI C14 H14  SING Y N 66 
9HI C14 H14A SING Y N 67 
9HI C14 H14B SING N N 68 
9HI C18 C27  SING N 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 InChI            InChI                1.02b 
InChI=1/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/f/h41H,36H2 
9HI InChIKey         InChI                1.02b IYYNBGFAAGBIAX-CDSHWDCYDC 
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 
# 
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"   
# 
