data_14R # _chem_comp.id 14R _chem_comp.name "5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H27 N7 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-09 _chem_comp.pdbx_modified_date 2013-08-16 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 513.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 14R _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4HEE _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 14R C1 C1 C 0 1 N N N -21.282 -13.133 7.938 -1.671 5.537 0.372 C1 14R 1 14R C2 C2 C 0 1 N N N -21.830 -14.166 8.843 -0.670 4.551 0.978 C2 14R 2 14R C3 C3 C 0 1 Y N N -20.839 -14.657 9.843 -1.307 3.189 1.083 C3 14R 3 14R N1 N1 N 0 1 Y N N -19.992 -13.837 10.442 -2.047 2.783 2.079 N1 14R 4 14R C4 C4 C 0 1 Y N N -19.223 -14.608 11.296 -2.453 1.524 1.855 C4 14R 5 14R C5 C5 C 0 1 N N N -18.143 -14.215 12.150 -3.277 0.567 2.590 C5 14R 6 14R C6 C6 C 0 1 N N N -17.522 -15.180 12.852 -3.491 -0.652 2.059 C6 14R 7 14R N2 N2 N 0 1 N N N -17.914 -16.500 12.810 -2.955 -1.006 0.856 N2 14R 8 14R C7 C7 C 0 1 N N N -18.972 -16.993 12.029 -2.190 -0.161 0.140 C7 14R 9 14R O1 O1 O 0 1 N N N -19.311 -18.170 12.113 -1.730 -0.518 -0.932 O1 14R 10 14R C8 C8 C 0 1 Y N N -19.606 -15.974 11.240 -1.918 1.130 0.623 C8 14R 11 14R N3 N3 N 0 1 Y N N -20.645 -16.021 10.279 -1.201 2.212 0.157 N3 14R 12 14R C9 C9 C 0 1 N N S -21.221 -17.268 9.726 -0.460 2.286 -1.104 C9 14R 13 14R C10 C10 C 0 1 N N N -22.747 -17.418 9.628 0.071 3.717 -1.330 C10 14R 14 14R C11 C11 C 0 1 N N N -22.934 -18.394 8.464 1.482 3.649 -0.710 C11 14R 15 14R C12 C12 C 0 1 Y N N -21.760 -18.079 7.575 1.891 2.195 -0.813 C12 14R 16 14R C13 C13 C 0 1 Y N N -20.781 -17.420 8.293 0.773 1.409 -1.041 C13 14R 17 14R C14 C14 C 0 1 Y N N -19.610 -17.008 7.667 0.905 0.035 -1.171 C14 14R 18 14R C15 C15 C 0 1 Y N N -19.435 -17.254 6.316 2.146 -0.558 -1.075 C15 14R 19 14R C16 C16 C 0 1 Y N N -20.417 -17.897 5.559 3.274 0.228 -0.846 C16 14R 20 14R C17 C17 C 0 1 Y N N -21.577 -18.328 6.216 3.140 1.610 -0.718 C17 14R 21 14R C18 C18 C 0 1 Y N N -20.268 -18.056 4.083 4.611 -0.403 -0.744 C18 14R 22 14R C19 C19 C 0 1 Y N N -20.565 -19.304 3.523 5.678 0.090 -1.491 C19 14R 23 14R C20 C20 C 0 1 Y N N -20.571 -19.490 2.149 6.921 -0.501 -1.392 C20 14R 24 14R C21 C21 C 0 1 Y N N -20.269 -18.442 1.305 7.118 -1.585 -0.553 C21 14R 25 14R C22 C22 C 0 1 Y N N -19.939 -17.199 1.827 6.073 -2.087 0.195 C22 14R 26 14R C23 C23 C 0 1 Y N N -19.924 -16.997 3.210 4.812 -1.499 0.113 C23 14R 27 14R C24 C24 C 0 1 Y N N -19.500 -15.664 3.673 3.689 -2.033 0.912 C24 14R 28 14R N4 N4 N 0 1 Y N N -18.309 -15.107 3.420 3.737 -3.083 1.770 N4 14R 29 14R N5 N5 N 0 1 Y N N -18.268 -13.881 3.984 2.432 -3.200 2.282 N5 14R 30 14R N6 N6 N 0 1 Y N N -19.406 -13.712 4.565 1.729 -2.271 1.731 N6 14R 31 14R N7 N7 N 0 1 Y N N -20.201 -14.804 4.397 2.454 -1.576 0.930 N7 14R 32 14R C25 C25 C 0 1 N N N -17.194 -17.469 13.646 -3.220 -2.345 0.327 C25 14R 33 14R C26 C26 C 0 1 Y N N -17.260 -17.123 15.112 -4.470 -2.315 -0.515 C26 14R 34 14R C27 C27 C 0 1 Y N N -16.102 -16.998 15.862 -5.702 -2.547 0.068 C27 14R 35 14R C28 C28 C 0 1 Y N N -16.159 -16.628 17.194 -6.848 -2.519 -0.704 C28 14R 36 14R C29 C29 C 0 1 Y N N -17.372 -16.371 17.789 -6.763 -2.258 -2.059 C29 14R 37 14R C30 C30 C 0 1 Y N N -18.533 -16.498 17.061 -5.531 -2.025 -2.642 C30 14R 38 14R C31 C31 C 0 1 Y N N -18.479 -16.873 15.728 -4.385 -2.049 -1.869 C31 14R 39 14R H5 H5 H 0 1 N N N -22.061 -12.816 7.229 -1.238 6.537 0.367 H5 14R 40 14R H3 H3 H 0 1 N N N -20.950 -12.267 8.529 -1.903 5.236 -0.650 H3 14R 41 14R H4 H4 H 0 1 N N N -20.428 -13.548 7.383 -2.584 5.540 0.966 H4 14R 42 14R H7 H7 H 0 1 N N N -22.688 -13.739 9.382 0.213 4.492 0.342 H7 14R 43 14R H6 H6 H 0 1 N N N -22.166 -15.020 8.236 -0.379 4.893 1.971 H6 14R 44 14R H8 H8 H 0 1 N N N -17.838 -13.182 12.228 -3.708 0.834 3.544 H8 14R 45 14R H9 H9 H 0 1 N N N -16.682 -14.909 13.474 -4.099 -1.365 2.598 H9 14R 46 14R H1 H1 H 0 1 N N N -20.832 -18.121 10.301 -1.097 1.983 -1.935 H1 14R 47 14R H11 H11 H 0 1 N N N -23.224 -16.451 9.411 0.125 3.946 -2.395 H11 14R 48 14R H10 H10 H 0 1 N N N -23.162 -17.831 10.559 -0.550 4.447 -0.810 H10 14R 49 14R H13 H13 H 0 1 N N N -23.886 -18.212 7.943 2.173 4.277 -1.273 H13 14R 50 14R H12 H12 H 0 1 N N N -22.900 -19.437 8.812 1.452 3.963 0.333 H12 14R 51 14R H14 H14 H 0 1 N N N -18.842 -16.499 8.231 0.031 -0.574 -1.348 H14 14R 52 14R H15 H15 H 0 1 N N N -18.519 -16.942 5.837 2.243 -1.629 -1.177 H15 14R 53 14R H16 H16 H 0 1 N N N -22.338 -18.859 5.663 4.012 2.222 -0.540 H16 14R 54 14R H17 H17 H 0 1 N N N -20.793 -20.136 4.172 5.532 0.935 -2.148 H17 14R 55 14R H18 H18 H 0 1 N N N -20.813 -20.459 1.738 7.746 -0.115 -1.974 H18 14R 56 14R H19 H19 H 0 1 N N N -20.289 -18.589 0.235 8.094 -2.042 -0.487 H19 14R 57 14R H20 H20 H 0 1 N N N -19.693 -16.385 1.162 6.233 -2.932 0.847 H20 14R 58 14R H2 H2 H 0 1 N N N -17.569 -15.531 2.898 4.505 -3.634 1.984 H2 14R 59 14R H22 H22 H 0 1 N N N -17.639 -18.464 13.497 -2.378 -2.668 -0.285 H22 14R 60 14R H21 H21 H 0 1 N N N -16.139 -17.489 13.335 -3.356 -3.043 1.154 H21 14R 61 14R H23 H23 H 0 1 N N N -15.144 -17.191 15.402 -5.769 -2.751 1.126 H23 14R 62 14R H24 H24 H 0 1 N N N -15.248 -16.541 17.768 -7.811 -2.702 -0.249 H24 14R 63 14R H25 H25 H 0 1 N N N -17.413 -16.070 18.825 -7.658 -2.237 -2.662 H25 14R 64 14R H26 H26 H 0 1 N N N -19.487 -16.305 17.529 -5.464 -1.821 -3.700 H26 14R 65 14R H27 H27 H 0 1 N N N -19.394 -16.972 15.163 -3.423 -1.862 -2.323 H27 14R 66 # 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 14R C21 C22 DOUB Y N 1 14R C21 C20 SING Y N 2 14R C22 C23 SING Y N 3 14R C20 C19 DOUB Y N 4 14R C23 C24 SING N N 5 14R C23 C18 DOUB Y N 6 14R N4 C24 SING Y N 7 14R N4 N5 SING Y N 8 14R C19 C18 SING Y N 9 14R C24 N7 DOUB Y N 10 14R N5 N6 DOUB Y N 11 14R C18 C16 SING N N 12 14R N7 N6 SING Y N 13 14R C16 C17 DOUB Y N 14 14R C16 C15 SING Y N 15 14R C17 C12 SING Y N 16 14R C15 C14 DOUB Y N 17 14R C12 C13 DOUB Y N 18 14R C12 C11 SING N N 19 14R C14 C13 SING Y N 20 14R C1 C2 SING N N 21 14R C13 C9 SING N N 22 14R C11 C10 SING N N 23 14R C2 C3 SING N N 24 14R C10 C9 SING N N 25 14R C9 N3 SING N N 26 14R C3 N3 SING Y N 27 14R C3 N1 DOUB Y N 28 14R N3 C8 SING Y N 29 14R N1 C4 SING Y N 30 14R C8 C4 DOUB Y N 31 14R C8 C7 SING N N 32 14R C4 C5 SING N N 33 14R C7 O1 DOUB N N 34 14R C7 N2 SING N N 35 14R C5 C6 DOUB N N 36 14R N2 C6 SING N N 37 14R N2 C25 SING N N 38 14R C25 C26 SING N N 39 14R C26 C31 DOUB Y N 40 14R C26 C27 SING Y N 41 14R C31 C30 SING Y N 42 14R C27 C28 DOUB Y N 43 14R C30 C29 DOUB Y N 44 14R C28 C29 SING Y N 45 14R C1 H5 SING N N 46 14R C1 H3 SING N N 47 14R C1 H4 SING N N 48 14R C2 H7 SING N N 49 14R C2 H6 SING N N 50 14R C5 H8 SING N N 51 14R C6 H9 SING N N 52 14R C9 H1 SING N N 53 14R C10 H11 SING N N 54 14R C10 H10 SING N N 55 14R C11 H13 SING N N 56 14R C11 H12 SING N N 57 14R C14 H14 SING N N 58 14R C15 H15 SING N N 59 14R C17 H16 SING N N 60 14R C19 H17 SING N N 61 14R C20 H18 SING N N 62 14R C21 H19 SING N N 63 14R C22 H20 SING N N 64 14R N4 H2 SING N N 65 14R C25 H22 SING N N 66 14R C25 H21 SING N N 67 14R C27 H23 SING N N 68 14R C28 H24 SING N N 69 14R C29 H25 SING N N 70 14R C30 H26 SING N N 71 14R C31 H27 SING N N 72 # 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 14R SMILES ACDLabs 12.01 "O=C1N(C=Cc2nc(n(c12)C6c5ccc(c3ccccc3c4nnnn4)cc5CC6)CC)Cc7ccccc7" 14R InChI InChI 1.03 "InChI=1S/C31H27N7O/c1-2-28-32-26-16-17-37(19-20-8-4-3-5-9-20)31(39)29(26)38(28)27-15-13-22-18-21(12-14-24(22)27)23-10-6-7-11-25(23)30-33-35-36-34-30/h3-12,14,16-18,27H,2,13,15,19H2,1H3,(H,33,34,35,36)/t27-/m0/s1" 14R InChIKey InChI 1.03 QAYQVTMHUMLSNG-MHZLTWQESA-N 14R SMILES_CANONICAL CACTVS 3.370 "CCc1nc2C=CN(Cc3ccccc3)C(=O)c2n1[C@H]4CCc5cc(ccc45)c6ccccc6c7[nH]nnn7" 14R SMILES CACTVS 3.370 "CCc1nc2C=CN(Cc3ccccc3)C(=O)c2n1[CH]4CCc5cc(ccc45)c6ccccc6c7[nH]nnn7" 14R SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1nc2c(n1[C@H]3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C(=O)N(C=C2)Cc7ccccc7" 14R SMILES "OpenEye OEToolkits" 1.7.6 "CCc1nc2c(n1C3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C(=O)N(C=C2)Cc7ccccc7" # 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 14R "SYSTEMATIC NAME" ACDLabs 12.01 "5-benzyl-2-ethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3,5-dihydro-4H-imidazo[4,5-c]pyridin-4-one" 14R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-ethyl-5-(phenylmethyl)-3-[(1S)-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]imidazo[4,5-c]pyridin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 14R "Create component" 2012-10-09 RCSB 14R "Initial release" 2013-08-21 RCSB #