data_8HI
# 
_chem_comp.id                                    8HI 
_chem_comp.name                                  "(3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H36 F 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                        637.718 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8HI 
_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        3CDA 
_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 
8HI N1   N1   N 0 1 N N N 25.300 -18.563 30.110 -2.724  0.721  0.315  N1   8HI 1  
8HI C4   C4   C 0 1 Y N N 25.137 -18.594 23.780 2.178   -3.026 0.950  C4   8HI 2  
8HI C5   C5   C 0 1 Y N N 25.415 -18.422 22.420 3.042   -4.071 1.206  C5   8HI 3  
8HI C6   C6   C 0 1 Y N N 24.056 -17.710 25.918 1.077   -1.449 -0.637 C6   8HI 4  
8HI C7   C7   C 0 1 Y N N 22.773 -17.930 26.395 1.418   -0.217 -1.111 C7   8HI 5  
8HI C8   C8   C 0 1 Y N N 24.156 -17.661 28.139 -0.791  -0.208 -0.839 C8   8HI 6  
8HI C10  C10  C 0 1 Y N N 26.369 -17.251 26.809 -1.147  -2.593 0.039  C10  8HI 7  
8HI C13  C13  C 0 1 Y N N 29.125 -16.887 26.477 -2.676  -4.706 0.967  C13  8HI 8  
8HI C15  C15  C 0 1 Y N N 26.845 -16.192 26.045 -1.245  -3.767 -0.708 C15  8HI 9  
8HI C17  C17  C 0 1 Y N N 25.729 -18.599 31.404 -4.097  0.982  0.382  C17  8HI 10 
8HI C20  C20  C 0 1 Y N N 26.628 -18.928 34.049 -6.812  1.495  0.515  C20  8HI 11 
8HI C21  C21  C 0 1 Y N N 26.679 -17.681 33.427 -6.177  1.456  -0.713 C21  8HI 12 
8HI C22  C22  C 0 1 Y N N 26.253 -17.514 32.108 -4.821  1.200  -0.783 C22  8HI 13 
8HI C24  C24  C 0 1 N N N 21.971 -19.351 29.569 -0.227  2.833  -0.584 C24  8HI 14 
8HI C26  C26  C 0 1 N N N 21.545 -18.207 25.545 2.816   0.236  -1.444 C26  8HI 15 
8HI C28  C28  C 0 1 N N R 19.530 -17.185 24.455 4.877   1.323  -0.544 C28  8HI 16 
8HI O5   O5   O 0 1 N N N 21.530 -12.527 22.880 10.036  3.146  2.410  O5   8HI 17 
8HI C32  C32  C 0 1 N N N 20.582 -12.883 22.195 9.204   2.791  1.418  C32  8HI 18 
8HI O6   O6   O 0 1 N N N 20.551 -12.566 20.905 9.628   2.647  0.296  O6   8HI 19 
8HI C31  C31  C 0 1 N N N 19.460 -13.704 22.799 7.740   2.572  1.704  C31  8HI 20 
8HI C30  C30  C 0 1 N N R 19.958 -15.106 23.096 7.021   2.178  0.412  C30  8HI 21 
8HI O4   O4   O 0 1 N N N 19.995 -15.830 21.884 7.067   3.269  -0.510 O4   8HI 22 
8HI C29  C29  C 0 1 N N N 19.025 -15.799 24.075 5.563   1.835  0.724  C29  8HI 23 
8HI O3   O3   O 0 1 N N N 18.444 -18.012 24.867 4.820   2.372  -1.512 O3   8HI 24 
8HI C27  C27  C 0 1 N N N 20.551 -17.055 25.581 3.458   0.863  -0.205 C27  8HI 25 
8HI C3   C3   C 0 1 Y N N 24.410 -17.621 24.470 2.009   -2.569 -0.356 C3   8HI 26 
8HI C2   C2   C 0 1 Y N N 23.970 -16.488 23.798 2.717   -3.167 -1.396 C2   8HI 27 
8HI C1   C1   C 0 1 Y N N 24.243 -16.319 22.450 3.583   -4.208 -1.130 C1   8HI 28 
8HI C    C    C 0 1 Y N N 24.968 -17.276 21.760 3.740   -4.666 0.168  C    8HI 29 
8HI F    F    F 0 1 N N N 25.209 -17.077 20.448 4.585   -5.689 0.424  F    8HI 30 
8HI N    N    N 0 1 Y N N 22.870 -17.902 27.756 0.298   0.535  -1.234 N    8HI 31 
8HI C23  C23  C 0 1 N N N 21.718 -18.129 28.687 0.252   1.918  -1.712 C23  8HI 32 
8HI C25  C25  C 0 1 N N N 21.409 -16.890 29.519 -0.713  2.018  -2.895 C25  8HI 33 
8HI C9   C9   C 0 1 Y N N 24.903 -17.500 26.974 -0.329  -1.462 -0.457 C9   8HI 34 
8HI C11  C11  C 0 1 Y N N 27.280 -18.141 27.386 -1.827  -2.486 1.253  C11  8HI 35 
8HI C12  C12  C 0 1 Y N N 28.653 -17.959 27.229 -2.587  -3.542 1.709  C12  8HI 36 
8HI C14  C14  C 0 1 Y N N 28.218 -16.007 25.885 -2.009  -4.817 -0.240 C14  8HI 37 
8HI C16  C16  C 0 1 N N N 24.698 -17.516 29.526 -2.184  0.241  -0.822 C16  8HI 38 
8HI O    O    O 0 1 N N N 24.293 -16.550 30.162 -2.855  0.180  -1.837 O    8HI 39 
8HI C18  C18  C 0 1 Y N N 25.711 -19.846 32.017 -4.739  1.017  1.613  C18  8HI 40 
8HI C19  C19  C 0 1 Y N N 26.134 -20.014 33.330 -6.095  1.273  1.676  C19  8HI 41 
8HI S    S    S 0 1 N N N 27.122 -19.124 35.564 -8.541  1.823  0.599  S    8HI 42 
8HI O1   O1   O 0 1 N N N 26.556 -18.123 36.401 -8.789  2.338  1.900  O1   8HI 43 
8HI O2   O2   O 0 1 N N N 26.710 -20.413 36.041 -8.876  2.523  -0.591 O2   8HI 44 
8HI N2   N2   N 0 1 N N N 28.724 -19.035 35.615 -9.321  0.364  0.518  N2   8HI 45 
8HI HN1  HN1  H 0 1 N N N 25.445 -19.381 29.553 -2.161  0.891  1.086  HN1  8HI 46 
8HI H4   H4   H 0 1 N N N 25.484 -19.477 24.296 1.631   -2.566 1.759  H4   8HI 47 
8HI H5   H5   H 0 1 N N N 25.974 -19.174 21.882 3.174   -4.425 2.218  H5   8HI 48 
8HI H13  H13  H 0 1 N N N 30.187 -16.737 26.352 -3.272  -5.531 1.329  H13  8HI 49 
8HI H15  H15  H 0 1 N N N 26.151 -15.511 25.575 -0.725  -3.854 -1.650 H15  8HI 50 
8HI H21  H21  H 0 1 N N N 27.055 -16.830 33.975 -6.741  1.625  -1.618 H21  8HI 51 
8HI H22  H22  H 0 1 N N N 26.329 -16.547 31.633 -4.326  1.169  -1.742 H22  8HI 52 
8HI H24  H24  H 0 1 N N N 22.032 -20.251 28.940 0.393   2.676  0.299  H24  8HI 53 
8HI H24A H24A H 0 0 N N N 22.917 -19.220 30.114 -0.151  3.873  -0.901 H24A 8HI 54 
8HI H24B H24B H 0 0 N N N 21.146 -19.461 30.288 -1.265  2.601  -0.344 H24B 8HI 55 
8HI H26  H26  H 0 1 N N N 21.866 -18.361 24.504 3.408   -0.621 -1.767 H26  8HI 56 
8HI H26A H26A H 0 0 N N N 21.046 -19.099 25.950 2.777   0.973  -2.246 H26A 8HI 57 
8HI H28  H28  H 0 1 N N N 20.007 -17.652 23.580 5.444   0.485  -0.950 H28  8HI 58 
8HI HO5  HO5  H 0 1 N N N 22.145 -12.042 22.343 10.966  3.275  2.177  HO5  8HI 59 
8HI H31  H31  H 0 1 N N N 19.122 -13.230 23.732 7.629   1.775  2.439  H31  8HI 60 
8HI H31A H31A H 0 0 N N N 18.622 -13.757 22.088 7.305   3.491  2.097  H31A 8HI 61 
8HI H30  H30  H 0 1 N N N 20.961 -15.057 23.545 7.513   1.311  -0.027 H30  8HI 62 
8HI HO4  HO4  H 0 1 N N N 20.003 -15.224 21.153 6.647   4.077  -0.184 HO4  8HI 63 
8HI H29  H29  H 0 1 N N N 18.035 -15.901 23.606 5.048   2.727  1.081  H29  8HI 64 
8HI H29A H29A H 0 0 N N N 18.974 -15.190 24.990 5.528   1.064  1.494  H29A 8HI 65 
8HI HO3  HO3  H 0 1 N N N 18.520 -18.196 25.796 4.330   3.152  -1.217 HO3  8HI 66 
8HI H27  H27  H 0 1 N N N 20.024 -17.066 26.546 2.866   1.719  0.117  H27  8HI 67 
8HI H27A H27A H 0 0 N N N 21.100 -16.111 25.453 3.496   0.125  0.597  H27A 8HI 68 
8HI H2   H2   H 0 1 N N N 23.411 -15.733 24.330 2.589   -2.817 -2.410 H2   8HI 69 
8HI H1   H1   H 0 1 N N N 23.889 -15.438 21.936 4.133   -4.672 -1.935 H1   8HI 70 
8HI H23  H23  H 0 1 N N N 20.826 -18.330 28.075 1.249   2.226  -2.030 H23  8HI 71 
8HI H25  H25  H 0 1 N N N 21.335 -17.170 30.580 -1.731  1.837  -2.549 H25  8HI 72 
8HI H25A H25A H 0 0 N N N 22.214 -16.152 29.390 -0.650  3.015  -3.332 H25A 8HI 73 
8HI H25B H25B H 0 0 N N N 20.455 -16.454 29.187 -0.447  1.274  -3.645 H25B 8HI 74 
8HI H11  H11  H 0 1 N N N 26.915 -18.980 27.960 -1.757  -1.578 1.833  H11  8HI 75 
8HI H12  H12  H 0 1 N N N 29.347 -18.647 27.689 -3.110  -3.462 2.651  H12  8HI 76 
8HI H14  H14  H 0 1 N N N 28.582 -15.176 25.299 -2.082  -5.728 -0.815 H14  8HI 77 
8HI H18  H18  H 0 1 N N N 25.361 -20.703 31.461 -4.179  0.843  2.520  H18  8HI 78 
8HI H19  H19  H 0 1 N N N 26.080 -20.988 33.794 -6.595  1.301  2.632  H19  8HI 79 
8HI HN2  HN2  H 0 1 N N N 29.087 -19.016 34.683 -8.809  -0.456 0.439  HN2  8HI 80 
8HI HN2A HN2A H 0 0 N N N 28.996 -18.201 36.095 -10.290 0.330  0.549  HN2A 8HI 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 
8HI C16 N1   SING N N 1  
8HI N1  C17  SING N N 2  
8HI N1  HN1  SING Y N 3  
8HI C5  C4   DOUB N N 4  
8HI C4  C3   SING Y N 5  
8HI C4  H4   SING N N 6  
8HI C   C5   SING Y N 7  
8HI C5  H5   SING Y N 8  
8HI C3  C6   SING Y N 9  
8HI C6  C7   DOUB N N 10 
8HI C6  C9   SING N N 11 
8HI C26 C7   SING Y N 12 
8HI C7  N    SING Y N 13 
8HI C9  C8   DOUB N N 14 
8HI N   C8   SING Y N 15 
8HI C8  C16  SING N N 16 
8HI C15 C10  DOUB Y N 17 
8HI C10 C9   SING Y N 18 
8HI C10 C11  SING N N 19 
8HI C14 C13  DOUB Y N 20 
8HI C13 C12  SING N N 21 
8HI C13 H13  SING Y N 22 
8HI C14 C15  SING N N 23 
8HI C15 H15  SING N N 24 
8HI C17 C18  DOUB N N 25 
8HI C17 C22  SING N N 26 
8HI C19 C20  DOUB N N 27 
8HI C21 C20  SING N N 28 
8HI C20 S    SING N N 29 
8HI C22 C21  DOUB N N 30 
8HI C21 H21  SING N N 31 
8HI C22 H22  SING N N 32 
8HI C23 C24  SING N N 33 
8HI C24 H24  SING N N 34 
8HI C24 H24A SING N N 35 
8HI C24 H24B SING N N 36 
8HI C26 C27  SING N N 37 
8HI C26 H26  SING N N 38 
8HI C26 H26A SING N N 39 
8HI C29 C28  SING N N 40 
8HI C28 O3   SING N N 41 
8HI C28 C27  SING N N 42 
8HI C28 H28  SING N N 43 
8HI C32 O5   SING N N 44 
8HI O5  HO5  SING N N 45 
8HI O6  C32  DOUB N N 46 
8HI C32 C31  SING N N 47 
8HI C31 C30  SING N N 48 
8HI C31 H31  SING N N 49 
8HI C31 H31A SING N N 50 
8HI O4  C30  SING N N 51 
8HI C30 C29  SING Y N 52 
8HI C30 H30  SING N N 53 
8HI O4  HO4  SING Y N 54 
8HI C29 H29  SING N N 55 
8HI C29 H29A SING Y N 56 
8HI O3  HO3  SING Y N 57 
8HI C27 H27  SING N N 58 
8HI C27 H27A SING Y N 59 
8HI C2  C3   DOUB N N 60 
8HI C1  C2   SING N N 61 
8HI C2  H2   SING N N 62 
8HI C   C1   DOUB N N 63 
8HI C1  H1   SING N N 64 
8HI F   C    SING N N 65 
8HI N   C23  SING N N 66 
8HI C23 C25  SING Y N 67 
8HI C23 H23  SING N N 68 
8HI C25 H25  SING Y N 69 
8HI C25 H25A SING N N 70 
8HI C25 H25B SING Y N 71 
8HI C12 C11  DOUB Y N 72 
8HI C11 H11  SING N N 73 
8HI C12 H12  SING N N 74 
8HI C14 H14  SING N N 75 
8HI C16 O    DOUB Y N 76 
8HI C18 C19  SING N N 77 
8HI C18 H18  SING Y N 78 
8HI C19 H19  SING N N 79 
8HI S   N2   SING N N 80 
8HI S   O2   DOUB N N 81 
8HI S   O1   DOUB N N 82 
8HI N2  HN2  SING N N 83 
8HI N2  HN2A 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 
8HI SMILES           ACDLabs              10.04 O=S(=O)(N)c1ccc(cc1)NC(=O)c2c(c(c(n2C(C)C)CCC(O)CC(O)CC(=O)O)c3ccc(F)cc3)c4ccccc4 
8HI InChI            InChI                1.02b 
;InChI=1/C33H36FN3O7S/c1-20(2)37-28(17-14-25(38)18-26(39)19-29(40)41)30(22-8-10-23(34)11-9-22)31(21-6-4-3-5-7-21)32(37)33(42)36-24-12-15-27(16-13-24)45(35,43)44/h3-13,15-16,20,25-26,38-39H,14,17-19H2,1-2H3,(H,36,42)(H,40,41)(H2,35,43,44)/t25-,26-/m1/s1/f/h36,40H,35H2
;
8HI InChIKey         InChI                1.02b ZBCQTJGKEZGMGJ-BALFYCMFDQ 
8HI SMILES_CANONICAL CACTVS               3.341 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccc(cc4)[S](N)(=O)=O 
8HI SMILES           CACTVS               3.341 CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccccc3)c1C(=O)Nc4ccc(cc4)[S](N)(=O)=O 
8HI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)n1c(c(c(c1C(=O)Nc2ccc(cc2)S(=O)(=O)N)c3ccccc3)c4ccc(cc4)F)CC[C@H](C[C@H](CC(=O)O)O)O 
8HI SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)n1c(c(c(c1C(=O)Nc2ccc(cc2)S(=O)(=O)N)c3ccccc3)c4ccc(cc4)F)CCC(CC(CC(=O)O)O)O 
# 
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 
8HI "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid" 
8HI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[(4-sulfamoylphenyl)carbamoyl]pyrrol-2-yl]-3,5-dihydroxy-heptanoic acid"        
# 
