data_HR2
# 
_chem_comp.id                                    HR2 
_chem_comp.name                                  "(3R,5R)-7-[3-(4-FLUOROPHENYL)-1-ISOPROPYL-8-OXO-7-PHENYL-1,4,5,6,7,8-HEXAHYDROPYRROLO[2,3-C]AZEPIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H35 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                        522.608 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HR2 
_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 
HR2 N1   N1   N 0 1 Y N N 32.580 -7.589  -2.838 -1.238 0.665  -0.601 N1   HR2 1  
HR2 C4   C4   C 0 1 Y N N 34.253 -8.971  -3.472 -1.975 -1.298 0.114  C4   HR2 2  
HR2 C5   C5   C 0 1 Y N N 34.739 -7.830  -2.875 -0.617 -1.415 -0.261 C5   HR2 3  
HR2 C6   C6   C 0 1 N N N 34.974 -10.161 -4.057 -2.804 -2.417 0.663  C6   HR2 4  
HR2 C7   C7   C 0 1 Y N N 38.884 -6.957  -2.259 1.749  -4.945 -0.072 C7   HR2 5  
HR2 C8   C8   C 0 1 Y N N 37.001 -7.227  -3.746 -0.105 -3.742 -0.997 C8   HR2 6  
HR2 C10  C10  C 0 1 N N N 31.211 -7.030  -2.618 -1.196 2.086  -0.956 C10  HR2 7  
HR2 C13  C13  C 0 1 N N N 31.997 -9.829  -3.999 -3.645 0.622  0.086  C13  HR2 8  
HR2 C15  C15  C 0 1 Y N N 38.349 -6.941  -3.542 0.665  -4.886 -0.933 C15  HR2 9  
HR2 C17  C17  C 0 1 Y N N 31.707 -11.561 -5.521 -5.873 0.941  0.518  C17  HR2 10 
HR2 C20  C20  C 0 1 N N N 33.408 -5.776  -0.359 2.086  0.462  -0.005 C20  HR2 11 
HR2 C21  C21  C 0 1 N N R 33.534 -4.457  0.394  3.458  0.907  -0.517 C21  HR2 12 
HR2 C22  C22  C 0 1 N N N 33.586 -4.722  1.895  4.406  1.102  0.668  C22  HR2 13 
HR2 C24  C24  C 0 1 N N N 34.942 -5.524  3.821  6.782  1.497  1.330  C24  HR2 14 
HR2 C28  C28  C 0 1 Y N N 30.385 -11.513 -5.967 -6.254 1.602  1.680  C28  HR2 15 
HR2 F1   F1   F 0 1 N N N 40.188 -6.677  -2.084 2.501  -6.066 -0.012 F1   HR2 16 
HR2 C9   C9   C 0 1 Y N N 36.184 -7.532  -2.663 0.209  -2.647 -0.195 C9   HR2 17 
HR2 C14  C14  C 0 1 Y N N 36.716 -7.544  -1.373 1.306  -2.708 0.662  C14  HR2 18 
HR2 C18  C18  C 0 1 Y N N 38.068 -7.259  -1.170 2.068  -3.857 0.724  C18  HR2 19 
HR2 C3   C3   C 0 1 Y N N 33.728 -6.974  -2.485 -0.205 -0.191 -0.694 C3   HR2 20 
HR2 C19  C19  C 0 1 N N N 33.878 -5.635  -1.798 1.176  0.147  -1.194 C19  HR2 21 
HR2 O33  O33  O 0 1 N N N 32.408 -3.645  0.113  3.324  2.140  -1.227 O33  HR2 22 
HR2 C23  C23  C 0 1 N N R 34.924 -5.313  2.314  5.809  1.426  0.152  C23  HR2 23 
HR2 O34  O34  O 0 1 N N N 35.969 -4.438  1.938  5.788  2.683  -0.526 O34  HR2 24 
HR2 C25  C25  C 0 1 N N N 36.118 -6.401  4.171  8.184  1.694  0.812  C25  HR2 25 
HR2 O27  O27  O 0 1 N N N 36.127 -7.682  3.805  8.384  1.769  -0.377 O27  HR2 26 
HR2 O26  O26  O 0 1 N N N 37.065 -5.934  4.778  9.210  1.785  1.672  O26  HR2 27 
HR2 C12  C12  C 0 1 N N N 30.468 -6.974  -3.947 -0.032 2.760  -0.227 C12  HR2 28 
HR2 C11  C11  C 0 1 N N N 30.461 -7.830  -1.554 -1.004 2.229  -2.467 C11  HR2 29 
HR2 C2   C2   C 0 1 N N N 34.762 -10.203 -5.575 -4.257 -2.317 0.281  C2   HR2 30 
HR2 C16  C16  C 0 1 N N N 33.348 -9.874  -6.074 -5.003 -1.238 1.017  C16  HR2 31 
HR2 N15  N15  N 0 1 N N N 32.357 -10.419 -5.147 -4.762 0.093  0.527  N15  HR2 32 
HR2 O14  O14  O 0 1 N N N 31.144 -10.301 -3.264 -3.702 1.804  -0.199 O14  HR2 33 
HR2 C1   C1   C 0 1 Y N N 32.881 -8.770  -3.428 -2.347 -0.007 -0.110 C1   HR2 34 
HR2 C29  C29  C 0 1 Y N N 29.720 -12.679 -6.344 -7.355 2.434  1.669  C29  HR2 35 
HR2 C30  C30  C 0 1 Y N N 30.379 -13.903 -6.284 -8.080 2.611  0.505  C30  HR2 36 
HR2 C31  C31  C 0 1 Y N N 31.701 -13.955 -5.846 -7.704 1.955  -0.653 C31  HR2 37 
HR2 C32  C32  C 0 1 Y N N 32.368 -12.789 -5.468 -6.603 1.121  -0.650 C32  HR2 38 
HR2 H61  1H6  H 0 1 N N N 36.049 -10.078 -3.841 -2.408 -3.362 0.291  H61  HR2 39 
HR2 H62  2H6  H 0 1 N N N 34.575 -11.083 -3.609 -2.726 -2.410 1.750  H62  HR2 40 
HR2 H8   H8   H 0 1 N N N 36.591 -7.212  -4.745 -0.949 -3.696 -1.669 H8   HR2 41 
HR2 H10  H10  H 0 1 N N N 31.286 -6.003  -2.232 -2.132 2.562  -0.662 H10  HR2 42 
HR2 H15  H15  H 0 1 N N N 38.982 -6.706  -4.385 0.423  -5.735 -1.554 H15  HR2 43 
HR2 H201 1H20 H 0 0 N N N 32.353 -6.088  -0.358 2.201  -0.430 0.611  H201 HR2 44 
HR2 H202 2H20 H 0 0 N N N 34.038 -6.526  0.142  1.644  1.260  0.590  H202 HR2 45 
HR2 H21  H21  H 0 1 N N N 34.456 -3.948  0.075  3.862  0.146  -1.184 H21  HR2 46 
HR2 H221 1H22 H 0 0 N N N 33.437 -3.771  2.427  4.048  1.924  1.288  H221 HR2 47 
HR2 H222 2H22 H 0 0 N N N 32.796 -5.445  2.145  4.439  0.188  1.261  H222 HR2 48 
HR2 H241 1H24 H 0 0 N N N 35.037 -4.554  4.331  6.512  2.334  1.974  H241 HR2 49 
HR2 H242 2H24 H 0 0 N N N 34.007 -6.005  4.144  6.733  0.569  1.899  H242 HR2 50 
HR2 H28  H28  H 0 1 N N N 29.873 -10.564 -6.021 -5.689 1.464  2.590  H28  HR2 51 
HR2 H14  H14  H 0 1 N N N 36.081 -7.774  -0.530 1.557  -1.858 1.279  H14  HR2 52 
HR2 H18  H18  H 0 1 N N N 38.480 -7.273  -0.172 2.914  -3.907 1.393  H18  HR2 53 
HR2 H191 1H19 H 0 0 N N N 33.269 -4.880  -2.317 1.123  1.016  -1.850 H191 HR2 54 
HR2 H192 2H19 H 0 0 N N N 34.930 -5.316  -1.821 1.580  -0.701 -1.747 H192 HR2 55 
HR2 HO33 HO33 H 0 0 N N N 31.939 -3.463  0.919  2.969  2.865  -0.694 HO33 HR2 56 
HR2 H23  H23  H 0 1 N N N 35.067 -6.282  1.813  6.131  0.646  -0.539 H23  HR2 57 
HR2 HO34 HO34 H 0 0 N N N 35.900 -4.242  1.011  5.511  3.425  0.029  HO34 HR2 58 
HR2 HO26 HO26 H 0 0 N N N 37.721 -6.608  4.910  10.091 1.911  1.293  HO26 HR2 59 
HR2 H121 1H12 H 0 0 N N N 29.384 -6.961  -3.761 0.910  2.348  -0.589 H121 HR2 60 
HR2 H122 2H12 H 0 0 N N N 30.758 -6.063  -4.491 -0.056 3.833  -0.418 H122 HR2 61 
HR2 H123 3H12 H 0 0 N N N 30.726 -7.858  -4.548 -0.120 2.579  0.844  H123 HR2 62 
HR2 H111 1H11 H 0 0 N N N 30.281 -8.851  -1.921 -1.877 1.830  -2.983 H111 HR2 63 
HR2 H112 2H11 H 0 0 N N N 31.064 -7.872  -0.635 -0.882 3.282  -2.719 H112 HR2 64 
HR2 H113 3H11 H 0 0 N N N 29.498 -7.342  -1.340 -0.116 1.676  -2.774 H113 HR2 65 
HR2 H21A 1H2  H 0 0 N N N 35.445 -9.465  -6.020 -4.324 -2.119 -0.789 H21A HR2 66 
HR2 H22  2H2  H 0 1 N N N 34.947 -11.246 -5.872 -4.737 -3.274 0.486  H22  HR2 67 
HR2 H161 1H16 H 0 0 N N N 33.228 -8.782  -6.136 -6.071 -1.445 0.946  H161 HR2 68 
HR2 H162 2H16 H 0 0 N N N 33.200 -10.321 -7.068 -4.717 -1.276 2.069  H162 HR2 69 
HR2 H29  H29  H 0 1 N N N 28.695 -12.632 -6.682 -7.652 2.948  2.572  H29  HR2 70 
HR2 H30  H30  H 0 1 N N N 29.868 -14.809 -6.576 -8.941 3.263  0.499  H30  HR2 71 
HR2 H31  H31  H 0 1 N N N 32.213 -14.905 -5.799 -8.272 2.095  -1.561 H31  HR2 72 
HR2 H32  H32  H 0 1 N N N 33.394 -12.837 -5.135 -6.310 0.609  -1.554 H32  HR2 73 
# 
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 
HR2 N1  C1   SING Y N 1  
HR2 N1  C10  SING N N 2  
HR2 N1  C3   SING Y N 3  
HR2 C4  C6   SING N N 4  
HR2 C4  C1   DOUB Y N 5  
HR2 C4  C5   SING Y N 6  
HR2 C5  C9   SING N N 7  
HR2 C5  C3   DOUB Y N 8  
HR2 C6  C2   SING N N 9  
HR2 C6  H61  SING N N 10 
HR2 C6  H62  SING N N 11 
HR2 C7  C15  SING Y N 12 
HR2 C7  F1   SING N N 13 
HR2 C7  C18  DOUB Y N 14 
HR2 C8  C15  DOUB Y N 15 
HR2 C8  C9   SING Y N 16 
HR2 C8  H8   SING N N 17 
HR2 C10 C12  SING N N 18 
HR2 C10 C11  SING N N 19 
HR2 C10 H10  SING N N 20 
HR2 C13 N15  SING N N 21 
HR2 C13 C1   SING N N 22 
HR2 C13 O14  DOUB N N 23 
HR2 C15 H15  SING N N 24 
HR2 C17 C28  DOUB Y N 25 
HR2 C17 C32  SING Y N 26 
HR2 C17 N15  SING N N 27 
HR2 C20 C19  SING N N 28 
HR2 C20 C21  SING N N 29 
HR2 C20 H201 SING N N 30 
HR2 C20 H202 SING N N 31 
HR2 C21 O33  SING N N 32 
HR2 C21 C22  SING N N 33 
HR2 C21 H21  SING N N 34 
HR2 C22 C23  SING N N 35 
HR2 C22 H221 SING N N 36 
HR2 C22 H222 SING N N 37 
HR2 C24 C23  SING N N 38 
HR2 C24 C25  SING N N 39 
HR2 C24 H241 SING N N 40 
HR2 C24 H242 SING N N 41 
HR2 C28 C29  SING Y N 42 
HR2 C28 H28  SING N N 43 
HR2 C9  C14  DOUB Y N 44 
HR2 C14 C18  SING Y N 45 
HR2 C14 H14  SING N N 46 
HR2 C18 H18  SING N N 47 
HR2 C3  C19  SING N N 48 
HR2 C19 H191 SING N N 49 
HR2 C19 H192 SING N N 50 
HR2 O33 HO33 SING N N 51 
HR2 C23 O34  SING N N 52 
HR2 C23 H23  SING N N 53 
HR2 O34 HO34 SING N N 54 
HR2 C25 O27  DOUB N N 55 
HR2 C25 O26  SING N N 56 
HR2 O26 HO26 SING N N 57 
HR2 C12 H121 SING N N 58 
HR2 C12 H122 SING N N 59 
HR2 C12 H123 SING N N 60 
HR2 C11 H111 SING N N 61 
HR2 C11 H112 SING N N 62 
HR2 C11 H113 SING N N 63 
HR2 C2  C16  SING N N 64 
HR2 C2  H21A SING N N 65 
HR2 C2  H22  SING N N 66 
HR2 C16 N15  SING N N 67 
HR2 C16 H161 SING N N 68 
HR2 C16 H162 SING N N 69 
HR2 C29 C30  DOUB Y N 70 
HR2 C29 H29  SING N N 71 
HR2 C30 C31  SING Y N 72 
HR2 C30 H30  SING N N 73 
HR2 C31 C32  DOUB Y N 74 
HR2 C31 H31  SING N N 75 
HR2 C32 H32  SING N N 76 
# 
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 
HR2 SMILES           ACDLabs              10.04 O=C(O)CC(O)CC(O)CCc1c(c3c(n1C(C)C)C(=O)N(c2ccccc2)CCC3)c4ccc(F)cc4 
HR2 InChI            InChI                1.02b 
InChI=1/C30H35FN2O5/c1-19(2)33-26(15-14-23(34)17-24(35)18-27(36)37)28(20-10-12-21(31)13-11-20)25-9-6-16-32(30(38)29(25)33)22-7-4-3-5-8-22/h3-5,7-8,10-13,19,23-24,34-35H,6,9,14-18H2,1-2H3,(H,36,37)/t23-,24-/m1/s1/f/h36H 
HR2 InChIKey         InChI                1.02b OMBVEVHRIQULKW-OFGVQSFFDA 
HR2 SMILES_CANONICAL CACTVS               3.341 CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(c2ccc(F)cc2)c3CCCN(C(=O)c13)c4ccccc4 
HR2 SMILES           CACTVS               3.341 CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(c2ccc(F)cc2)c3CCCN(C(=O)c13)c4ccccc4 
HR2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)n1c(c(c2c1C(=O)N(CCC2)c3ccccc3)c4ccc(cc4)F)CC[C@H](C[C@H](CC(=O)O)O)O 
HR2 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)n1c(c(c2c1C(=O)N(CCC2)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 
HR2 "SYSTEMATIC NAME" ACDLabs              10.04 "(3R,5R)-7-[3-(4-fluorophenyl)-1-(1-methylethyl)-8-oxo-7-phenyl-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoic acid" 
HR2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[5,4-c]azepin-2-yl]-3,5-dihydroxy-heptanoic acid"          
# 
