data_882
# 
_chem_comp.id                                    882 
_chem_comp.name                                  "(3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H34 F2 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-05-30 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        576.630 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     882 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
882 N1   N1   N 0 1 Y N N 0.319  25.837 20.180 -0.615 1.173  -1.087 N1   882 1  
882 C4   C4   C 0 1 Y N N 1.452  25.422 19.558 0.303  0.176  -1.066 C4   882 2  
882 C5   C5   C 0 1 Y N N 1.267  25.665 18.224 -0.300 -0.976 -0.660 C5   882 3  
882 C6   C6   C 0 1 N N N 0.141  25.790 21.661 -0.353 2.561  -1.476 C6   882 4  
882 C7   C7   C 0 1 N N N 2.732  24.898 20.176 1.758  0.320  -1.432 C7   882 5  
882 C8   C8   C 0 1 N N N 2.603  23.494 20.718 2.564  0.688  -0.185 C8   882 6  
882 C10  C10  C 0 1 N N N 3.971  21.444 20.953 4.864  1.078  0.709  C10  882 7  
882 C13  C13  C 0 1 N N N -0.937 24.792 22.076 -1.336 2.978  -2.571 C13  882 8  
882 C15  C15  C 0 1 Y N N 3.771  25.665 15.348 1.473  -4.193 -1.462 C15  882 9  
882 C17  C17  C 0 1 Y N N -4.773 27.907 19.423 -4.756 3.842  1.471  C17  882 10 
882 C20  C20  C 0 1 Y N N -5.988 28.482 19.807 -5.996 4.429  1.628  C20  882 11 
882 C21  C21  C 0 1 Y N N 2.475  23.924 17.059 0.454  -2.882 0.760  C21  882 12 
882 C22  C22  C 0 1 Y N N -1.004 25.979 14.384 -4.278 -2.342 1.711  C22  882 13 
882 C24  C24  C 0 1 Y N N 3.350  23.419 16.116 1.062  -4.113 0.903  C24  882 14 
882 C26  C26  C 0 1 Y N N -3.627 29.847 20.254 -5.752 2.114  0.128  C26  882 15 
882 C28  C28  C 0 1 Y N N -1.263 27.322 14.128 -4.658 -3.397 0.897  C28  882 16 
882 O7   O7   O 0 1 N N N 4.509  18.420 17.460 9.566  1.196  2.269  O7   882 17 
882 C36  C36  C 0 1 N N N 3.601  19.124 17.947 8.646  1.118  1.296  C36  882 18 
882 O6   O6   O 0 1 N N N 2.602  19.508 17.290 8.991  0.965  0.148  O6   882 19 
882 C35  C35  C 0 1 N N N 3.734  19.528 19.395 7.181  1.220  1.634  C35  882 20 
882 C11  C11  C 0 1 N N R 4.050  21.008 19.497 6.352  1.100  0.353  C11  882 21 
882 O3   O3   O 0 1 N N N 5.354  21.315 19.038 6.623  2.217  -0.495 O3   882 22 
882 C9   C9   C 0 1 N N R 4.004  22.960 21.037 4.041  0.834  -0.557 C9   882 23 
882 O4   O4   O 0 1 N N N 4.365  23.357 22.342 4.200  1.938  -1.450 O4   882 24 
882 C27  C27  C 0 1 Y N N 2.246  25.293 17.169 0.353  -2.299 -0.502 C27  882 25 
882 C30  C30  C 0 1 Y N N 3.997  24.293 15.260 1.572  -4.768 -0.206 C30  882 26 
882 F1   F1   F 0 1 N N N 4.849  23.777 14.358 2.166  -5.973 -0.062 F1   882 27 
882 C18  C18  C 0 1 Y N N 2.887  26.177 16.305 0.867  -2.963 -1.614 C18  882 28 
882 C14  C14  C 0 1 N N N -0.145 27.187 22.188 -0.527 3.472  -0.259 C14  882 29 
882 C2   C2   C 0 1 Y N N -0.573 26.308 19.266 -1.835 0.672  -0.692 C2   882 30 
882 C1   C1   C 0 1 Y N N 0.006  26.129 18.025 -1.666 -0.680 -0.416 C1   882 31 
882 C31  C31  C 0 1 Y N N -0.475 26.508 16.669 -2.708 -1.627 0.041  C31  882 32 
882 C25  C25  C 0 1 Y N N -0.590 25.579 15.648 -3.308 -1.457 1.289  C25  882 33 
882 F2   F2   F 0 1 N N N -1.648 27.681 12.903 -5.610 -4.261 1.314  F2   882 34 
882 C19  C19  C 0 1 Y N N -1.120 28.271 15.137 -4.065 -3.570 -0.344 C19  882 35 
882 C16  C16  C 0 1 Y N N -0.704 27.863 16.408 -3.094 -2.691 -0.775 C16  882 36 
882 C3   C3   C 0 1 N N N -1.973 26.794 19.463 -3.084 1.426  -0.581 C3   882 37 
882 O1   O1   O 0 1 N N N -2.750 25.967 19.931 -3.860 1.459  -1.519 O1   882 38 
882 N2   N2   N 0 1 N N N -2.311 28.067 19.286 -3.376 2.084  0.558  N2   882 39 
882 C32  C32  C 0 1 Y N N -3.575 28.589 19.650 -4.630 2.681  0.720  C32  882 40 
882 C23  C23  C 0 1 Y N N -4.845 30.420 20.632 -6.989 2.707  0.289  C23  882 41 
882 C29  C29  C 0 1 Y N N -6.029 29.734 20.415 -7.111 3.863  1.038  C29  882 42 
882 H6   H6   H 0 1 N N N 1.078  25.431 22.113 0.667  2.646  -1.851 H6   882 43 
882 H71  1H7  H 0 1 N N N 3.513  24.897 19.401 2.125  -0.623 -1.838 H71  882 44 
882 H72  2H7  H 0 1 N N N 2.980  25.555 21.023 1.868  1.105  -2.181 H72  882 45 
882 H81  1H8  H 0 1 N N N 1.992  23.504 21.633 2.197  1.631  0.220  H81  882 46 
882 H82  2H8  H 0 1 N N N 2.117  22.848 19.972 2.454  -0.097 0.563  H82  882 47 
882 H101 1H10 H 0 0 N N N 3.034  21.074 21.394 4.673  0.280  1.426  H101 882 48 
882 H102 2H10 H 0 0 N N N 4.829  21.030 21.504 4.581  2.036  1.147  H102 882 49 
882 H131 1H13 H 0 0 N N N -0.824 24.552 23.143 -2.345 3.008  -2.161 H131 882 50 
882 H132 2H13 H 0 0 N N N -1.930 25.232 21.903 -1.066 3.966  -2.944 H132 882 51 
882 H133 3H13 H 0 0 N N N -0.834 23.873 21.481 -1.297 2.258  -3.388 H133 882 52 
882 H15  H15  H 0 1 N N N 4.281  26.337 14.674 1.876  -4.705 -2.324 H15  882 53 
882 H17  H17  H 0 1 N N N -4.760 26.936 18.951 -3.885 4.287  1.929  H17  882 54 
882 H20  H20  H 0 1 N N N -6.909 27.947 19.629 -6.095 5.332  2.213  H20  882 55 
882 H21  H21  H 0 1 N N N 1.960  23.245 17.722 0.057  -2.372 1.625  H21  882 56 
882 H22  H22  H 0 1 N N N -1.125 25.247 13.599 -4.747 -2.209 2.675  H22  882 57 
882 H24  H24  H 0 1 N N N 3.527  22.356 16.048 1.141  -4.565 1.880  H24  882 58 
882 H26  H26  H 0 1 N N N -2.709 30.387 20.432 -5.657 1.212  -0.457 H26  882 59 
882 HO7  HO7  H 0 1 N N N 4.315  18.238 16.548 10.493 1.126  2.004  HO7  882 60 
882 H351 1H35 H 0 0 N N N 2.788  19.322 19.917 6.909  0.416  2.319  H351 882 61 
882 H352 2H35 H 0 0 N N N 4.551  18.953 19.856 6.983  2.182  2.106  H352 882 62 
882 H11  H11  H 0 1 N N N 3.316  21.533 18.869 6.615  0.178  -0.165 H11  882 63 
882 HO3  HO3  H 0 1 N N N 5.349  21.384 18.091 6.412  3.073  -0.098 HO3  882 64 
882 H9   H9   H 0 1 N N N 4.739  23.358 20.322 4.385  -0.079 -1.044 H9   882 65 
882 HO4  HO4  H 0 1 N N N 4.446  22.589 22.896 3.914  2.786  -1.082 HO4  882 66 
882 H18  H18  H 0 1 N N N 2.705  27.239 16.372 0.791  -2.514 -2.594 H18  882 67 
882 H141 1H14 H 0 0 N N N -0.214 27.158 23.285 0.111  3.122  0.552  H141 882 68 
882 H142 2H14 H 0 0 N N N 0.668  27.865 21.889 -0.248 4.491  -0.526 H142 882 69 
882 H143 3H14 H 0 0 N N N -1.096 27.549 21.770 -1.568 3.453  0.063  H143 882 70 
882 H25  H25  H 0 1 N N N -0.357 24.541 15.835 -3.013 -0.635 1.924  H25  882 71 
882 H19  H19  H 0 1 N N N -1.328 29.312 14.940 -4.365 -4.394 -0.974 H19  882 72 
882 H16  H16  H 0 1 N N N -0.559 28.595 17.189 -2.632 -2.826 -1.742 H16  882 73 
882 HN2  HN2  H 0 1 N N N -1.640 28.685 18.876 -2.716 2.143  1.266  HN2  882 74 
882 H23  H23  H 0 1 N N N -4.863 31.397 21.093 -7.861 2.267  -0.170 H23  882 75 
882 H29  H29  H 0 1 N N N -6.973 30.165 20.714 -8.080 4.324  1.163  H29  882 76 
# 
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 
882 N1  C2   SING Y N 1  
882 N1  C4   SING Y N 2  
882 N1  C6   SING N N 3  
882 C4  C5   DOUB Y N 4  
882 C4  C7   SING N N 5  
882 C5  C27  SING N N 6  
882 C5  C1   SING Y N 7  
882 C6  C13  SING N N 8  
882 C6  C14  SING N N 9  
882 C6  H6   SING N N 10 
882 C7  C8   SING N N 11 
882 C7  H71  SING N N 12 
882 C7  H72  SING N N 13 
882 C8  C9   SING N N 14 
882 C8  H81  SING N N 15 
882 C8  H82  SING N N 16 
882 C10 C11  SING N N 17 
882 C10 C9   SING N N 18 
882 C10 H101 SING N N 19 
882 C10 H102 SING N N 20 
882 C13 H131 SING N N 21 
882 C13 H132 SING N N 22 
882 C13 H133 SING N N 23 
882 C15 C30  DOUB Y N 24 
882 C15 C18  SING Y N 25 
882 C15 H15  SING N N 26 
882 C17 C32  DOUB Y N 27 
882 C17 C20  SING Y N 28 
882 C17 H17  SING N N 29 
882 C20 C29  DOUB Y N 30 
882 C20 H20  SING N N 31 
882 C21 C24  DOUB Y N 32 
882 C21 C27  SING Y N 33 
882 C21 H21  SING N N 34 
882 C22 C28  DOUB Y N 35 
882 C22 C25  SING Y N 36 
882 C22 H22  SING N N 37 
882 C24 C30  SING Y N 38 
882 C24 H24  SING N N 39 
882 C26 C32  SING Y N 40 
882 C26 C23  DOUB Y N 41 
882 C26 H26  SING N N 42 
882 C28 F2   SING N N 43 
882 C28 C19  SING Y N 44 
882 O7  C36  SING N N 45 
882 O7  HO7  SING N N 46 
882 C36 O6   DOUB N N 47 
882 C36 C35  SING N N 48 
882 C35 C11  SING N N 49 
882 C35 H351 SING N N 50 
882 C35 H352 SING N N 51 
882 C11 O3   SING N N 52 
882 C11 H11  SING N N 53 
882 O3  HO3  SING N N 54 
882 C9  O4   SING N N 55 
882 C9  H9   SING N N 56 
882 O4  HO4  SING N N 57 
882 C27 C18  DOUB Y N 58 
882 C30 F1   SING N N 59 
882 C18 H18  SING N N 60 
882 C14 H141 SING N N 61 
882 C14 H142 SING N N 62 
882 C14 H143 SING N N 63 
882 C2  C1   DOUB Y N 64 
882 C2  C3   SING N N 65 
882 C1  C31  SING N N 66 
882 C31 C25  DOUB Y N 67 
882 C31 C16  SING Y N 68 
882 C25 H25  SING N N 69 
882 C19 C16  DOUB Y N 70 
882 C19 H19  SING N N 71 
882 C16 H16  SING N N 72 
882 C3  N2   SING N N 73 
882 C3  O1   DOUB N N 74 
882 N2  C32  SING N N 75 
882 N2  HN2  SING N N 76 
882 C23 C29  SING Y N 77 
882 C23 H23  SING N N 78 
882 C29 H29  SING N N 79 
# 
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 
882 SMILES           ACDLabs              10.04 O=C(O)CC(O)CC(O)CCc2c(c(c(C(=O)Nc1ccccc1)n2C(C)C)c3ccc(F)cc3)c4ccc(F)cc4 
882 InChI            InChI                1.02b 
InChI=1/C33H34F2N2O5/c1-20(2)37-28(17-16-26(38)18-27(39)19-29(40)41)30(21-8-12-23(34)13-9-21)31(22-10-14-24(35)15-11-22)32(37)33(42)36-25-6-4-3-5-7-25/h3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41)/t26-,27-/m1/s1/f/h36,40H 
882 InChIKey         InChI                1.02b VZMMUQFHUUOVEM-DGCCNUNJDN 
882 SMILES_CANONICAL CACTVS               3.341 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1C(=O)Nc4ccccc4 
882 SMILES           CACTVS               3.341 CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c(c3ccc(F)cc3)c1C(=O)Nc4ccccc4 
882 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)n1c(c(c(c1C(=O)Nc2ccccc2)c3ccc(cc3)F)c4ccc(cc4)F)CC[C@H](C[C@H](CC(=O)O)O)O 
882 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)n1c(c(c(c1C(=O)Nc2ccccc2)c3ccc(cc3)F)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 
882 "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,5R)-7-[3,4-bis(4-fluorophenyl)-1-(1-methylethyl)-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-3,5-dihydroxyheptanoic acid" 
882 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-pyrrol-2-yl]-3,5-dihydroxy-heptanoic acid"       
# 
