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 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 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 Y 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 Y 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 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" HR1 InChI InChI 1.03 "InChI=1S/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" HR1 InChIKey InChI 1.03 UFHOPRVARZPTSH-JWQCQUIFSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HR1 "Create component" 2007-06-12 RCSB HR1 "Modify aromatic_flag" 2011-06-04 RCSB HR1 "Modify descriptor" 2011-06-04 RCSB #