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                    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                        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 N N 1  
3HI C5  N1   SING Y N 2  
3HI N1  C7   SING N N 3  
3HI C1  C5   DOUB N N 4  
3HI C5  C27  SING N 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 Y N 20 
3HI C13 H13A SING N N 21 
3HI C13 H13B SING Y N 22 
3HI C30 C15  DOUB Y N 23 
3HI C18 C15  SING N N 24 
3HI C15 H15  SING Y N 25 
3HI C20 C17  DOUB Y N 26 
3HI C17 C32  SING N N 27 
3HI C17 H17  SING Y 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 N N 32 
3HI C21 H21  SING N N 33 
3HI C22 C25  DOUB Y N 34 
3HI C22 C28  SING N N 35 
3HI C22 H22  SING N N 36 
3HI C24 C30  SING N N 37 
3HI C24 H24  SING N N 38 
3HI C32 C26  DOUB N N 39 
3HI C23 C26  SING N N 40 
3HI C26 O2   SING N N 41 
3HI C28 C19  DOUB N 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 Y N 50 
3HI C11 O3   SING Y N 51 
3HI C11 H11  SING N N 52 
3HI O3  HO3  SING Y N 53 
3HI C9  O4   SING N N 54 
3HI C9  H9   SING Y N 55 
3HI O4  HO4  SING N N 56 
3HI C27 C18  DOUB N 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 Y N 61 
3HI C14 H14A SING Y N 62 
3HI C14 H14B SING N N 63 
3HI C3  C2   SING Y N 64 
3HI C2  C1   SING Y N 65 
3HI C31 C1   SING N N 66 
3HI C25 C31  SING Y N 67 
3HI C31 C16  DOUB N N 68 
3HI C25 H25  SING N N 69 
3HI C19 C16  SING N 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 Y N 74 
3HI C32 N2   SING N N 75 
3HI N2  HN2  SING N N 76 
3HI O2  HO2  SING Y N 77 
3HI C29 C23  DOUB N N 78 
3HI C23 H23  SING Y 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 InChI            InChI                1.02b 
InChI=1/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/f/h35,40H 
3HI InChIKey         InChI                1.02b CZBPKFICAYVHHM-LRZQUJITDY 
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 
# 
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"       
# 
