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 2011-06-04 _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 Y 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 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" HR2 InChI InChI 1.03 "InChI=1S/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" HR2 InChIKey InChI 1.03 OMBVEVHRIQULKW-DNQXCXABSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HR2 "Create component" 2007-06-12 RCSB HR2 "Modify aromatic_flag" 2011-06-04 RCSB HR2 "Modify descriptor" 2011-06-04 RCSB #