data_HR1
# 
_chem_comp.id                                    HR1 
_chem_comp.name                                  "(3R,5R)-7-[1-(4-FLUOROPHENYL)-3-ISOPROPYL-4-OXO-5-PHENYL-4,5-DIHYDRO-3H-PYRROLO[2,3-C]QUINOLIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H33 F N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-06-12 
_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                        556.624 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HR1 
_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 
HR1 N1   N1   N 0 1 Y N N 98.979  -9.098  16.700 -0.690 -1.243 0.827  N1   HR1 1  
HR1 C4   C4   C 0 1 Y N N 103.814 -14.107 17.624 -6.970 -2.366 -1.892 C4   HR1 2  
HR1 C5   C5   C 0 1 Y N N 98.783  -8.317  18.875 -0.353 0.934  0.547  C5   HR1 3  
HR1 C6   C6   C 0 1 N N N 98.875  -9.260  15.214 -0.428 -2.651 1.135  C6   HR1 4  
HR1 C7   C7   C 0 1 N N N 97.616  -6.904  16.991 1.666  -0.420 1.321  C7   HR1 5  
HR1 C8   C8   C 0 1 N N N 96.128  -7.146  16.912 2.522  -0.710 0.086  C8   HR1 6  
HR1 C10  C10  C 0 1 N N N 93.980  -5.901  16.952 4.856  -1.051 -0.738 C10  HR1 7  
HR1 C13  C13  C 0 1 N N N 99.340  -8.022  14.452 -1.342 -3.102 2.277  C13  HR1 8  
HR1 C15  C15  C 0 1 Y N N 98.757  -5.887  21.802 1.374  4.097  1.619  C15  HR1 9  
HR1 C17  C17  C 0 1 Y N N 101.024 -14.165 17.611 -6.363 -1.348 0.611  C17  HR1 10 
HR1 C20  C20  C 0 1 Y N N 101.692 -12.999 17.977 -5.449 -1.229 -0.428 C20  HR1 11 
HR1 C21  C21  C 0 1 Y N N 97.052  -7.644  20.498 0.453  2.924  -0.721 C21  HR1 12 
HR1 C22  C22  C 0 1 Y N N 100.731 -10.631 22.326 -3.904 3.511  -0.839 C22  HR1 13 
HR1 C24  C24  C 0 1 Y N N 96.588  -6.920  21.589 1.062  4.161  -0.762 C24  HR1 14 
HR1 C26  C26  C 0 1 Y N N 103.089 -12.971 17.976 -5.757 -1.740 -1.682 C26  HR1 15 
HR1 C28  C28  C 0 1 Y N N 101.431 -11.777 21.982 -5.114 2.865  -1.046 C28  HR1 16 
HR1 O1   O1   O 0 1 N N N 100.515 -11.586 16.155 -3.307 -2.526 0.355  O1   HR1 17 
HR1 C3   C3   C 0 1 N N N 100.390 -11.148 17.318 -3.168 -1.326 0.189  C3   HR1 18 
HR1 C2   C2   C 0 1 Y N N 99.654  -9.973  17.501 -1.904 -0.739 0.422  C2   HR1 19 
HR1 C14  C14  C 0 1 N N N 97.455  -9.691  14.839 -0.701 -3.504 -0.105 C14  HR1 20 
HR1 C1   C1   C 0 1 Y N N 99.560  -9.547  18.897 -1.744 0.633  0.232  C1   HR1 21 
HR1 C31  C31  C 0 1 Y N N 100.203 -10.297 20.001 -2.899 1.427  -0.211 C31  HR1 22 
HR1 C25  C25  C 0 1 Y N N 100.114 -9.888  21.331 -2.799 2.801  -0.424 C25  HR1 23 
HR1 C16  C16  C 0 1 Y N N 100.901 -11.447 19.639 -4.124 0.772  -0.422 C16  HR1 24 
HR1 C19  C19  C 0 1 Y N N 101.520 -12.186 20.657 -5.228 1.506  -0.841 C19  HR1 25 
HR1 N2   N2   N 0 1 N N N 100.971 -11.832 18.335 -4.221 -0.593 -0.212 N2   HR1 26 
HR1 C23  C23  C 0 1 Y N N 103.144 -15.273 17.260 -7.878 -2.484 -0.855 C23  HR1 27 
HR1 C29  C29  C 0 1 Y N N 101.751 -15.299 17.254 -7.574 -1.976 0.395  C29  HR1 28 
HR1 C27  C27  C 0 1 Y N N 98.363  -7.492  20.046 0.301  2.264  0.498  C27  HR1 29 
HR1 C30  C30  C 0 1 Y N N 97.442  -6.042  22.245 1.522  4.748  0.405  C30  HR1 30 
HR1 C18  C18  C 0 1 Y N N 99.222  -6.613  20.701 0.766  2.859  1.670  C18  HR1 31 
HR1 F1   F1   F 0 1 N N N 96.980  -5.345  23.301 2.118  5.960  0.360  F1   HR1 32 
HR1 C12  C12  C 0 1 Y N N 98.412  -8.094  17.455 0.228  -0.247 0.906  C12  HR1 33 
HR1 C9   C9   C 0 1 N N R 95.468  -5.790  16.685 3.982  -0.886 0.507  C9   HR1 34 
HR1 O4   O4   O 0 1 N N N 95.700  -5.379  15.346 4.104  -2.046 1.332  O4   HR1 35 
HR1 C11  C11  C 0 1 N N R 93.688  -5.913  18.449 6.328  -1.102 -0.325 C11  HR1 36 
HR1 O3   O3   O 0 1 N N N 94.002  -4.655  19.029 6.562  -2.273 0.460  O3   HR1 37 
HR1 C35  C35  C 0 1 N N N 92.216  -6.233  18.644 7.207  -1.142 -1.576 C35  HR1 38 
HR1 C36  C36  C 0 1 N N N 91.966  -6.569  20.089 8.658  -1.068 -1.173 C36  HR1 39 
HR1 O7   O7   O 0 1 N N N 91.372  -5.720  20.785 9.617  -1.088 -2.112 O7   HR1 40 
HR1 O6   O6   O 0 1 N N N 92.363  -7.676  20.521 8.957  -0.991 -0.005 O6   HR1 41 
HR1 H4   H4   H 0 1 N N N 104.894 -14.084 17.633 -7.211 -2.760 -2.868 H4   HR1 42 
HR1 H6   H6   H 0 1 N N N 99.567  -10.057 14.905 0.614  -2.769 1.435  H6   HR1 43 
HR1 H71  1H7  H 0 1 N N N 97.968  -6.633  15.985 1.745  -1.252 2.021  H71  HR1 44 
HR1 H72  2H7  H 0 1 N N N 97.770  -6.108  17.735 2.018  0.493  1.800  H72  HR1 45 
HR1 H81  1H8  H 0 1 N N N 95.896  -7.828  16.081 2.170  -1.623 -0.394 H81  HR1 46 
HR1 H82  2H8  H 0 1 N N N 95.757  -7.612  17.837 2.443  0.121  -0.614 H82  HR1 47 
HR1 H101 1H10 H 0 0 N N N 93.471  -5.039  16.497 4.589  -1.977 -1.248 H101 HR1 48 
HR1 H102 2H10 H 0 0 N N N 93.616  -6.844  16.518 4.695  -0.208 -1.409 H102 HR1 49 
HR1 H131 1H13 H 0 0 N N N 99.452  -7.181  15.152 -2.383 -2.984 1.977  H131 HR1 50 
HR1 H132 2H13 H 0 0 N N N 100.307 -8.230  13.971 -1.146 -4.149 2.506  H132 HR1 51 
HR1 H133 3H13 H 0 0 N N N 98.596  -7.763  13.684 -1.146 -2.494 3.160  H133 HR1 52 
HR1 H15  H15  H 0 1 N N N 99.419  -5.203  22.312 1.738  4.556  2.526  H15  HR1 53 
HR1 H17  H17  H 0 1 N N N 99.944  -14.190 17.604 -6.127 -0.952 1.588  H17  HR1 54 
HR1 H21  H21  H 0 1 N N N 96.390  -8.333  19.994 0.094  2.467  -1.631 H21  HR1 55 
HR1 H22  H22  H 0 1 N N N 100.667 -10.320 23.358 -3.828 4.576  -1.005 H22  HR1 56 
HR1 H24  H24  H 0 1 N N N 95.569  -7.039  21.926 1.180  4.673  -1.706 H24  HR1 57 
HR1 H26  H26  H 0 1 N N N 103.609 -12.065 18.249 -5.048 -1.649 -2.491 H26  HR1 58 
HR1 H28  H28  H 0 1 N N N 101.913 -12.359 22.753 -5.974 3.431  -1.372 H28  HR1 59 
HR1 H141 1H14 H 0 0 N N N 96.850  -9.794  15.752 -0.050 -3.183 -0.918 H141 HR1 60 
HR1 H142 2H14 H 0 0 N N N 97.003  -8.932  14.183 -0.506 -4.551 0.125  H142 HR1 61 
HR1 H143 3H14 H 0 0 N N N 97.492  -10.656 14.313 -1.743 -3.386 -0.405 H143 HR1 62 
HR1 H25  H25  H 0 1 N N N 99.565  -8.994  21.586 -1.858 3.307  -0.263 H25  HR1 63 
HR1 H19  H19  H 0 1 N N N 102.071 -13.081 20.409 -6.174 1.013  -1.004 H19  HR1 64 
HR1 H23  H23  H 0 1 N N N 103.703 -16.155 16.983 -8.825 -2.974 -1.022 H23  HR1 65 
HR1 H29  H29  H 0 1 N N N 101.232 -16.203 16.971 -8.285 -2.069 1.202  H29  HR1 66 
HR1 H18  H18  H 0 1 N N N 100.240 -6.493  20.361 0.651  2.351  2.616  H18  HR1 67 
HR1 H9   H9   H 0 1 N N N 95.896  -5.044  17.371 4.307  -0.007 1.065  H9   HR1 68 
HR1 HO4  HO4  H 0 1 N N N 95.752  -4.431  15.310 3.831  -2.867 0.900  HO4  HR1 69 
HR1 H11  H11  H 0 1 N N N 94.308  -6.674  18.945 6.571  -0.216 0.262  H11  HR1 70 
HR1 HO3  HO3  H 0 1 N N N 94.072  -4.749  19.972 6.367  -3.100 0.000  HO3  HR1 71 
HR1 H351 1H35 H 0 0 N N N 91.610  -5.361  18.359 7.028  -2.072 -2.117 H351 HR1 72 
HR1 H352 2H35 H 0 0 N N N 91.939  -7.091  18.014 6.965  -0.296 -2.218 H352 HR1 73 
HR1 HO7  HO7  H 0 1 N N N 91.276  -6.048  21.671 10.533 -1.038 -1.805 HO7  HR1 74 
# 
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 
HR1 N1  C6   SING N N 1  
HR1 N1  C12  SING Y N 2  
HR1 N1  C2   SING Y N 3  
HR1 C4  C23  SING Y N 4  
HR1 C4  C26  DOUB Y N 5  
HR1 C4  H4   SING N N 6  
HR1 C5  C12  DOUB Y N 7  
HR1 C5  C1   SING Y N 8  
HR1 C5  C27  SING N N 9  
HR1 C6  C13  SING N N 10 
HR1 C6  C14  SING N N 11 
HR1 C6  H6   SING N N 12 
HR1 C7  C8   SING N N 13 
HR1 C7  C12  SING N N 14 
HR1 C7  H71  SING N N 15 
HR1 C7  H72  SING N N 16 
HR1 C8  C9   SING N N 17 
HR1 C8  H81  SING N N 18 
HR1 C8  H82  SING N N 19 
HR1 C10 C9   SING N N 20 
HR1 C10 C11  SING N N 21 
HR1 C10 H101 SING N N 22 
HR1 C10 H102 SING N N 23 
HR1 C13 H131 SING N N 24 
HR1 C13 H132 SING N N 25 
HR1 C13 H133 SING N N 26 
HR1 C15 C18  DOUB Y N 27 
HR1 C15 C30  SING Y N 28 
HR1 C15 H15  SING N N 29 
HR1 C17 C29  SING Y N 30 
HR1 C17 C20  DOUB Y N 31 
HR1 C17 H17  SING N N 32 
HR1 C20 C26  SING Y N 33 
HR1 C20 N2   SING N N 34 
HR1 C21 C27  DOUB Y N 35 
HR1 C21 C24  SING Y N 36 
HR1 C21 H21  SING N N 37 
HR1 C22 C25  DOUB Y N 38 
HR1 C22 C28  SING Y N 39 
HR1 C22 H22  SING N N 40 
HR1 C24 C30  DOUB Y N 41 
HR1 C24 H24  SING N N 42 
HR1 C26 H26  SING N N 43 
HR1 C28 C19  DOUB Y N 44 
HR1 C28 H28  SING N N 45 
HR1 O1  C3   DOUB N N 46 
HR1 C3  C2   SING N N 47 
HR1 C3  N2   SING N N 48 
HR1 C2  C1   DOUB Y N 49 
HR1 C14 H141 SING N N 50 
HR1 C14 H142 SING N N 51 
HR1 C14 H143 SING N N 52 
HR1 C1  C31  SING N N 53 
HR1 C31 C16  DOUB Y N 54 
HR1 C31 C25  SING Y N 55 
HR1 C25 H25  SING N N 56 
HR1 C16 N2   SING N N 57 
HR1 C16 C19  SING Y N 58 
HR1 C19 H19  SING N N 59 
HR1 C23 C29  DOUB Y N 60 
HR1 C23 H23  SING N N 61 
HR1 C29 H29  SING N N 62 
HR1 C27 C18  SING Y N 63 
HR1 C30 F1   SING N N 64 
HR1 C18 H18  SING N N 65 
HR1 C9  O4   SING N N 66 
HR1 C9  H9   SING N N 67 
HR1 O4  HO4  SING N N 68 
HR1 C11 C35  SING N N 69 
HR1 C11 O3   SING N N 70 
HR1 C11 H11  SING N N 71 
HR1 O3  HO3  SING N N 72 
HR1 C35 C36  SING N N 73 
HR1 C35 H351 SING N N 74 
HR1 C35 H352 SING N N 75 
HR1 C36 O6   DOUB N N 76 
HR1 C36 O7   SING N N 77 
HR1 O7  HO7  SING N N 78 
# 
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 
HR1 SMILES           ACDLabs              10.04 O=C(O)CC(O)CC(O)CCc3c(c2c1c(cccc1)N(C(=O)c2n3C(C)C)c4ccccc4)c5ccc(F)cc5 
HR1 InChI            InChI                1.02b 
InChI=1/C33H33FN2O5/c1-20(2)35-28(17-16-24(37)18-25(38)19-29(39)40)30(21-12-14-22(34)15-13-21)31-26-10-6-7-11-27(26)36(33(41)32(31)35)23-8-4-3-5-9-23/h3-15,20,24-25,37-38H,16-19H2,1-2H3,(H,39,40)/t24-,25-/m1/s1/f/h39H 
HR1 InChIKey         InChI                1.02b UFHOPRVARZPTSH-GDNAFGNGDK 
HR1 SMILES_CANONICAL CACTVS               3.341 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c3c4ccccc4N(C(=O)c13)c5ccccc5 
HR1 SMILES           CACTVS               3.341 CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c3c4ccccc4N(C(=O)c13)c5ccccc5 
HR1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)n1c(c(c-2c1C(=O)N(c3c2cccc3)c4ccccc4)c5ccc(cc5)F)CC[C@H](C[C@H](CC(=O)O)O)O 
HR1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)n1c(c(c-2c1C(=O)N(c3c2cccc3)c4ccccc4)c5ccc(cc5)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 
HR1 "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,5R)-7-[1-(4-fluorophenyl)-3-(1-methylethyl)-4-oxo-5-phenyl-4,5-dihydro-3H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoic acid" 
HR1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-5-phenyl-3-propan-2-yl-pyrrolo[5,4-c]quinolin-2-yl]-3,5-dihydroxy-heptanoic acid"                   
# 
