data_5HI
# 
_chem_comp.id                                    5HI 
_chem_comp.name                                  "(3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H34 F N3 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                        527.584 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5HI 
_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        3CCZ 
_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 
5HI N1   N1   N 0 1 Y N N 59.222 17.593 33.599 -0.246  -0.089 0.931  N1   5HI 1  
5HI N3   N3   N 0 1 Y N N 59.136 19.668 32.895 1.704   0.653  0.310  N3   5HI 2  
5HI C5   C5   C 0 1 Y N N 59.941 18.713 33.393 0.463   1.012  0.537  C5   5HI 3  
5HI C6   C6   C 0 1 N N N 56.837 16.839 33.299 0.275   -2.569 1.296  C6   5HI 4  
5HI C7   C7   C 0 1 N N N 59.743 16.323 34.122 -1.668  -0.124 1.281  C7   5HI 5  
5HI C8   C8   C 0 1 N N N 59.881 15.352 32.948 -2.500  -0.342 0.015  C8   5HI 6  
5HI C10  C10  C 0 1 N N N 61.277 13.501 31.987 -4.798  -0.784 -0.859 C10  5HI 7  
5HI C13  C13  C 0 1 N N N 55.686 17.425 34.112 -0.927  -3.037 0.475  C13  5HI 8  
5HI C15  C15  C 0 1 Y N N 63.205 19.315 35.198 0.277   4.746  0.185  C15  5HI 9  
5HI C17  C17  C 0 1 Y N N 52.969 21.957 31.990 7.180   -1.603 -1.843 C17  5HI 10 
5HI C20  C20  C 0 1 Y N N 51.709 21.800 32.561 8.070   -0.930 -2.659 C20  5HI 11 
5HI C21  C21  C 0 1 Y N N 62.286 18.986 32.591 -1.458  2.585  0.334  C21  5HI 12 
5HI C24  C24  C 0 1 Y N N 63.642 19.199 32.828 -1.958  3.863  0.198  C24  5HI 13 
5HI C26  C26  C 0 1 Y N N 54.004 21.495 34.118 6.560   0.467  -0.812 C26  5HI 14 
5HI O2   O2   O 0 1 N N N 55.944 19.297 31.499 3.033   -2.669 0.558  O2   5HI 15 
5HI C3   C3   C 0 1 N N N 56.706 19.874 32.256 3.064   -1.463 0.405  C3   5HI 16 
5HI N2   N2   N 0 1 N N N 56.538 21.157 32.595 4.227   -0.851 0.108  N2   5HI 17 
5HI C1   C1   C 0 1 N N S 55.440 21.991 32.101 5.455   -1.638 -0.030 C1   5HI 18 
5HI C14  C14  C 0 1 N N N 55.899 23.431 32.329 6.085   -1.847 1.349  C14  5HI 19 
5HI O5   O5   O 0 1 N N N 56.210 23.653 33.697 6.502   -0.586 1.878  O5   5HI 20 
5HI C32  C32  C 0 1 Y N N 54.121 21.799 32.762 6.425   -0.904 -0.919 C32  5HI 21 
5HI C23  C23  C 0 1 Y N N 52.740 21.339 34.687 7.450   1.140  -1.628 C23  5HI 22 
5HI C29  C29  C 0 1 Y N N 51.594 21.489 33.911 8.205   0.442  -2.552 C29  5HI 23 
5HI C2   C2   C 0 1 Y N N 57.903 19.154 32.789 1.829   -0.671 0.544  C2   5HI 24 
5HI C19  C19  C 0 1 Y N N 57.949 17.826 33.221 0.609   -1.145 0.932  C19  5HI 25 
5HI C12  C12  C 0 1 N N N 56.405 16.377 31.909 -0.063  -2.648 2.786  C12  5HI 26 
5HI C27  C27  C 0 1 Y N N 61.390 18.932 33.656 -0.078  2.380  0.391  C27  5HI 27 
5HI C30  C30  C 0 1 Y N N 64.102 19.365 34.133 -1.093  4.943  0.123  C30  5HI 28 
5HI F1   F1   F 0 1 N N N 65.411 19.569 34.364 -1.588  6.193  -0.009 F1   5HI 29 
5HI C18  C18  C 0 1 Y N N 61.849 19.102 34.960 0.788   3.472  0.315  C18  5HI 30 
5HI C9   C9   C 0 1 N N R 60.711 14.109 33.268 -3.980  -0.442 0.388  C9   5HI 31 
5HI O4   O4   O 0 1 N N N 59.890 13.133 33.888 -4.423  0.808  0.920  O4   5HI 32 
5HI C11  C11  C 0 1 N N R 62.511 14.231 31.465 -6.260  -1.007 -0.464 C11  5HI 33 
5HI O3   O3   O 0 1 N N N 63.555 14.171 32.425 -6.812  0.216  0.026  O3   5HI 34 
5HI C35  C35  C 0 1 N N N 62.965 13.573 30.167 -7.053  -1.470 -1.688 C35  5HI 35 
5HI C36  C36  C 0 1 N N N 63.994 14.430 29.470 -8.463  -1.807 -1.274 C36  5HI 36 
5HI O6   O6   O 0 1 N N N 65.185 14.048 29.466 -9.346  -2.239 -2.188 O6   5HI 37 
5HI O7   O7   O 0 1 N N N 63.617 15.486 28.917 -8.798  -1.688 -0.119 O7   5HI 38 
5HI H6   H6   H 0 1 N N N 57.189 15.936 33.820 1.132   -3.209 1.084  H6   5HI 39 
5HI H7   H7   H 0 1 N N N 60.723 16.484 34.594 -1.850  -0.939 1.980  H7   5HI 40 
5HI H7A  H7A  H 0 1 N N N 59.059 15.912 34.880 -1.952  0.822  1.743  H7A  5HI 41 
5HI H8   H8   H 0 1 N N N 58.872 15.023 32.658 -2.352  0.496  -0.666 H8   5HI 42 
5HI H8A  H8A  H 0 1 N N N 60.404 15.891 32.144 -2.185  -1.265 -0.472 H8A  5HI 43 
5HI H10  H10  H 0 1 N N N 60.498 13.546 31.212 -4.735  0.038  -1.572 H10  5HI 44 
5HI H10A H10A H 0 0 N N N 61.581 12.470 32.220 -4.403  -1.692 -1.315 H10A 5HI 45 
5HI H13  H13  H 0 1 N N N 56.007 17.566 35.155 -0.742  -2.846 -0.582 H13  5HI 46 
5HI H13A H13A H 0 0 N N N 55.392 18.395 33.685 -1.080  -4.105 0.630  H13A 5HI 47 
5HI H13B H13B H 0 0 N N N 54.829 16.736 34.083 -1.817  -2.493 0.791  H13B 5HI 48 
5HI H15  H15  H 0 1 N N N 63.561 19.442 36.210 0.946   5.592  0.125  H15  5HI 49 
5HI H17  H17  H 0 1 N N N 53.056 22.203 30.942 7.071   -2.674 -1.930 H17  5HI 50 
5HI H20  H20  H 0 1 N N N 50.822 21.920 31.956 8.660   -1.476 -3.381 H20  5HI 51 
5HI H21  H21  H 0 1 N N N 61.929 18.862 31.579 -2.132  1.743  0.393  H21  5HI 52 
5HI H24  H24  H 0 1 N N N 64.336 19.235 32.001 -3.025  4.022  0.154  H24  5HI 53 
5HI H26  H26  H 0 1 N N N 54.889 21.381 34.726 5.970   1.013  -0.090 H26  5HI 54 
5HI HN2  HN2  H 0 1 N N N 57.199 21.570 33.221 4.252   0.111  -0.013 HN2  5HI 55 
5HI H1   H1   H 0 1 N N N 55.256 21.716 31.052 5.218   -2.606 -0.471 H1   5HI 56 
5HI H14  H14  H 0 1 N N N 56.797 23.621 31.722 5.352   -2.297 2.019  H14  5HI 57 
5HI H14A H14A H 0 0 N N N 55.084 24.111 32.038 6.948   -2.506 1.258  H14A 5HI 58 
5HI HO5  HO5  H 0 1 N N N 57.153 23.703 33.804 6.911   -0.642 2.752  HO5  5HI 59 
5HI H23  H23  H 0 1 N N N 52.650 21.100 35.736 7.555   2.212  -1.545 H23  5HI 60 
5HI H29  H29  H 0 1 N N N 50.618 21.364 34.357 8.901   0.967  -3.189 H29  5HI 61 
5HI H12  H12  H 0 1 N N N 56.301 17.250 31.248 -0.199  -3.691 3.073  H12  5HI 62 
5HI H12A H12A H 0 0 N N N 57.163 15.694 31.498 0.751   -2.215 3.367  H12A 5HI 63 
5HI H12B H12B H 0 0 N N N 55.440 15.854 31.980 -0.982  -2.095 2.980  H12B 5HI 64 
5HI H18  H18  H 0 1 N N N 61.154 19.069 35.786 1.856   3.319  0.358  H18  5HI 65 
5HI H9   H9   H 0 1 N N N 61.532 14.408 33.936 -4.114  -1.223 1.137  H9   5HI 66 
5HI HO4  HO4  H 0 1 N N N 59.706 12.435 33.271 -4.332  1.551  0.306  HO4  5HI 67 
5HI H11  H11  H 0 1 N N N 62.262 15.286 31.280 -6.314  -1.768 0.314  H11  5HI 68 
5HI HO3  HO3  H 0 1 N N N 64.394 14.158 31.980 -6.797  0.940  -0.615 HO3  5HI 69 
5HI H35  H35  H 0 1 N N N 63.408 12.593 30.396 -7.073  -0.674 -2.431 H35  5HI 70 
5HI H35A H35A H 0 0 N N N 62.094 13.453 29.505 -6.579  -2.354 -2.115 H35A 5HI 71 
5HI HO6  HO6  H 0 1 N N N 65.718 14.675 28.991 -10.238 -2.442 -1.875 HO6  5HI 72 
# 
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 
5HI C19 N1   SING N N 1  
5HI C5  N1   SING Y N 2  
5HI N1  C7   SING Y N 3  
5HI C2  N3   SING N N 4  
5HI N3  C5   DOUB N N 5  
5HI C5  C27  SING N N 6  
5HI C12 C6   SING N N 7  
5HI C19 C6   SING N N 8  
5HI C6  C13  SING N N 9  
5HI C6  H6   SING N N 10 
5HI C8  C7   SING N N 11 
5HI C7  H7   SING N N 12 
5HI C7  H7A  SING N N 13 
5HI C8  C9   SING N N 14 
5HI C8  H8   SING N N 15 
5HI C8  H8A  SING N N 16 
5HI C11 C10  SING N N 17 
5HI C10 C9   SING N N 18 
5HI C10 H10  SING N N 19 
5HI C10 H10A SING Y N 20 
5HI C13 H13  SING Y N 21 
5HI C13 H13A SING N N 22 
5HI C13 H13B SING Y N 23 
5HI C30 C15  DOUB N N 24 
5HI C18 C15  SING Y N 25 
5HI C15 H15  SING Y N 26 
5HI C17 C20  DOUB N N 27 
5HI C17 C32  SING Y N 28 
5HI C17 H17  SING N N 29 
5HI C20 C29  SING Y N 30 
5HI C20 H20  SING N N 31 
5HI C21 C24  DOUB N N 32 
5HI C21 C27  SING N N 33 
5HI C21 H21  SING N N 34 
5HI C24 C30  SING N N 35 
5HI C24 H24  SING N N 36 
5HI C32 C26  DOUB N N 37 
5HI C26 C23  SING N N 38 
5HI C26 H26  SING N N 39 
5HI O2  C3   DOUB N N 40 
5HI C3  N2   SING N N 41 
5HI C3  C2   SING N N 42 
5HI C1  N2   SING N N 43 
5HI N2  HN2  SING Y N 44 
5HI C1  C14  SING N N 45 
5HI C1  C32  SING Y N 46 
5HI C1  H1   SING N N 47 
5HI C14 O5   SING Y N 48 
5HI C14 H14  SING Y N 49 
5HI C14 H14A SING Y N 50 
5HI O5  HO5  SING N N 51 
5HI C29 C23  DOUB N N 52 
5HI C23 H23  SING N N 53 
5HI C29 H29  SING N N 54 
5HI C2  C19  DOUB N N 55 
5HI C12 H12  SING Y N 56 
5HI C12 H12A SING Y N 57 
5HI C12 H12B SING N N 58 
5HI C27 C18  DOUB Y N 59 
5HI C30 F1   SING N N 60 
5HI C18 H18  SING N N 61 
5HI C9  O4   SING N N 62 
5HI C9  H9   SING N N 63 
5HI O4  HO4  SING N N 64 
5HI C35 C11  SING N N 65 
5HI C11 O3   SING N N 66 
5HI C11 H11  SING N N 67 
5HI O3  HO3  SING N N 68 
5HI C36 C35  SING N N 69 
5HI C35 H35  SING N N 70 
5HI C35 H35A SING N N 71 
5HI O7  C36  DOUB N N 72 
5HI O6  C36  SING N N 73 
5HI O6  HO6  SING N N 74 
# 
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 
5HI SMILES           ACDLabs              10.04 O=C(O)CC(O)CC(O)CCn2c(c(nc2c1ccc(F)cc1)C(=O)NC(c3ccccc3)CO)C(C)C 
5HI InChI            InChI                1.02b 
InChI=1/C28H34FN3O6/c1-17(2)26-25(28(38)30-23(16-33)18-6-4-3-5-7-18)31-27(19-8-10-20(29)11-9-19)32(26)13-12-21(34)14-22(35)15-24(36)37/h3-11,17,21-23,33-35H,12-16H2,1-2H3,(H,30,38)(H,36,37)/t21-,22-,23-/m1/s1/f/h30,36H 
5HI InChIKey         InChI                1.02b YBLASZBVZVCRFU-ZDHDBHODDK 
5HI SMILES_CANONICAL CACTVS               3.341 CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)N[C@H](CO)c2ccccc2)c3ccc(F)cc3 
5HI SMILES           CACTVS               3.341 CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(nc1C(=O)N[CH](CO)c2ccccc2)c3ccc(F)cc3 
5HI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)c1c(nc(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)C(=O)N[C@H](CO)c3ccccc3 
5HI SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)c1c(nc(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)C(=O)NC(CO)c3ccccc3 
# 
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 
5HI "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid" 
5HI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenyl-ethyl]carbamoyl]-5-propan-2-yl-imidazol-1-yl]-3,5-dihydroxy-heptanoic acid"      
# 
