data_HIG # _chem_comp.id HIG _chem_comp.name "2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 N7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-28 _chem_comp.pdbx_modified_date 2012-03-09 _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 435.524 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HIG _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 3R8A _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 HIG N1 N1 N 0 1 Y N N 16.991 16.856 11.316 -2.741 1.153 -0.013 N1 HIG 1 HIG C2 C2 C 0 1 N N S 18.224 17.093 10.484 -1.797 2.208 0.365 C2 HIG 2 HIG C3 C3 C 0 1 Y N N 17.153 16.636 12.595 -2.754 -0.139 0.466 C3 HIG 3 HIG C4 C4 C 0 1 Y N N 15.668 16.848 11.013 -3.768 1.271 -0.899 C4 HIG 4 HIG C5 C5 C 0 1 Y N N 18.046 18.420 9.820 -0.375 1.764 0.094 C5 HIG 5 HIG C6 C6 C 0 1 N N N 18.541 16.113 9.343 -1.861 2.462 1.886 C6 HIG 6 HIG C7 C7 C 0 1 Y N N 15.887 16.472 13.187 -3.829 -0.776 -0.180 C7 HIG 7 HIG N8 N8 N 0 1 Y N N 18.328 16.567 13.309 -2.007 -0.802 1.334 N8 HIG 8 HIG N9 N9 N 0 1 Y N N 14.993 16.604 12.170 -4.408 0.142 -0.993 N9 HIG 9 HIG C10 C10 C 0 1 N N N 15.080 17.072 9.609 -4.114 2.526 -1.657 C10 HIG 10 HIG C11 C11 C 0 1 Y N N 18.611 18.382 8.572 0.432 2.105 1.164 C11 HIG 11 HIG C12 C12 C 0 1 Y N N 17.394 19.583 10.304 0.165 1.112 -1.004 C12 HIG 12 HIG C13 C13 C 0 1 N N N 19.227 17.000 8.298 -0.395 2.804 2.227 C13 HIG 13 HIG C14 C14 C 0 1 Y N N 15.824 16.222 14.613 -4.094 -2.118 0.110 C14 HIG 14 HIG C15 C15 C 0 1 Y N N 18.300 16.335 14.672 -2.241 -2.066 1.621 C15 HIG 15 HIG C16 C16 C 0 1 N N N 13.694 16.548 9.438 -3.355 2.545 -2.986 C16 HIG 16 HIG C17 C17 C 0 1 Y N N 18.565 19.529 7.742 1.780 1.796 1.139 C17 HIG 17 HIG C18 C18 C 0 1 Y N N 17.346 20.729 9.464 1.507 0.800 -1.038 C18 HIG 18 HIG C19 C19 C 0 1 Y N N 17.051 16.157 15.350 -3.281 -2.761 1.024 C19 HIG 19 HIG C20 C20 C 0 1 N N N 14.518 16.032 15.373 -5.234 -2.844 -0.556 C20 HIG 20 HIG C21 C21 C 0 1 N N N 19.612 16.282 15.399 -1.358 -2.772 2.618 C21 HIG 21 HIG C22 C22 C 0 1 Y N N 17.921 20.715 8.173 2.326 1.141 0.038 C22 HIG 22 HIG C23 C23 C 0 1 Y N N 17.891 21.901 7.222 3.770 0.809 0.010 C23 HIG 23 HIG C24 C24 C 0 1 Y N N 16.730 22.669 6.908 4.190 -0.493 -0.310 C24 HIG 24 HIG C25 C25 C 0 1 Y N N 19.098 22.278 6.572 4.719 1.787 0.294 C25 HIG 25 HIG C26 C26 C 0 1 Y N N 15.415 22.404 7.505 3.194 -1.541 -0.620 C26 HIG 26 HIG C27 C27 C 0 1 Y N N 16.772 23.752 6.008 5.551 -0.791 -0.333 C27 HIG 27 HIG C28 C28 C 0 1 Y N N 19.145 23.365 5.660 6.063 1.474 0.266 C28 HIG 28 HIG N29 N29 N 0 1 Y N N 14.670 23.354 8.128 3.455 -2.834 -0.938 N29 HIG 29 HIG N30 N30 N 0 1 Y N N 14.779 21.197 7.537 1.885 -1.397 -0.634 N30 HIG 30 HIG C31 C31 C 0 1 Y N N 17.975 24.104 5.384 6.477 0.190 -0.044 C31 HIG 31 HIG N32 N32 N 0 1 Y N N 13.514 22.694 8.557 2.196 -3.424 -1.143 N32 HIG 32 HIG N33 N33 N 0 1 Y N N 13.586 21.425 8.210 1.315 -2.506 -0.943 N33 HIG 33 HIG H2 H2 H 0 1 N N N 19.051 16.988 11.201 -2.017 3.125 -0.181 H2 HIG 34 HIG H6 H6 H 0 1 N N N 19.201 15.300 9.679 -2.516 3.303 2.111 H6 HIG 35 HIG H6A H6A H 0 1 N N N 17.628 15.648 8.943 -2.186 1.567 2.415 H6A HIG 36 HIG H10 H10 H 0 1 N N N 15.059 18.155 9.419 -5.186 2.549 -1.852 H10 HIG 37 HIG H10A H10A H 0 0 N N N 15.728 16.558 8.884 -3.833 3.398 -1.066 H10A HIG 38 HIG H12 H12 H 0 1 N N N 16.945 19.598 11.286 -0.469 0.847 -1.837 H12 HIG 39 HIG H13 H13 H 0 1 N N N 20.320 17.008 8.423 -0.236 3.881 2.180 H13 HIG 40 HIG H13A H13A H 0 0 N N N 19.022 16.657 7.273 -0.138 2.425 3.216 H13A HIG 41 HIG H16 H16 H 0 1 N N N 13.350 16.747 8.412 -2.283 2.522 -2.791 H16 HIG 42 HIG H16A H16A H 0 0 N N N 13.687 15.464 9.623 -3.636 1.673 -3.577 H16A HIG 43 HIG H16B H16B H 0 0 N N N 13.023 17.046 10.153 -3.605 3.453 -3.534 H16B HIG 44 HIG H17 H17 H 0 1 N N N 19.028 19.499 6.767 2.410 2.063 1.975 H17 HIG 45 HIG H18 H18 H 0 1 N N N 16.861 21.627 9.819 1.923 0.292 -1.895 H18 HIG 46 HIG H19 H19 H 0 1 N N N 17.034 15.974 16.414 -3.456 -3.797 1.273 H19 HIG 47 HIG H20 H20 H 0 1 N N N 14.250 14.965 15.382 -4.882 -3.307 -1.478 H20 HIG 48 HIG H20A H20A H 0 0 N N N 14.640 16.388 16.407 -5.616 -3.614 0.114 H20A HIG 49 HIG H20B H20B H 0 0 N N N 13.720 16.606 14.879 -6.030 -2.136 -0.787 H20B HIG 50 HIG H21 H21 H 0 1 N N N 20.434 16.446 14.686 -1.773 -2.653 3.619 H21 HIG 51 HIG H21A H21A H 0 0 N N N 19.635 17.065 16.171 -1.305 -3.832 2.370 H21A HIG 52 HIG H21B H21B H 0 0 N N N 19.729 15.296 15.872 -0.358 -2.340 2.587 H21B HIG 53 HIG H25 H25 H 0 1 N N N 20.002 21.724 6.777 4.403 2.791 0.537 H25 HIG 54 HIG H27 H27 H 0 1 N N N 15.873 24.313 5.799 5.882 -1.790 -0.578 H27 HIG 55 HIG H28 H28 H 0 1 N N N 20.075 23.626 5.178 6.796 2.236 0.486 H28 HIG 56 HIG H31 H31 H 0 1 N N N 18.007 24.936 4.696 7.531 -0.044 -0.062 H31 HIG 57 HIG HN29 HN29 H 0 0 N N N 14.899 24.319 8.253 4.324 -3.259 -1.009 HN29 HIG 58 # 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 HIG C2 N1 SING N N 1 HIG C4 N1 SING Y N 2 HIG N1 C3 SING Y N 3 HIG C6 C2 SING N N 4 HIG C5 C2 SING N N 5 HIG C2 H2 SING N N 6 HIG C3 C7 DOUB Y N 7 HIG C3 N8 SING Y N 8 HIG C10 C4 SING N N 9 HIG C4 N9 DOUB Y N 10 HIG C11 C5 DOUB Y N 11 HIG C5 C12 SING Y N 12 HIG C13 C6 SING N N 13 HIG C6 H6 SING N N 14 HIG C6 H6A SING N N 15 HIG N9 C7 SING Y N 16 HIG C7 C14 SING Y N 17 HIG N8 C15 DOUB Y N 18 HIG C16 C10 SING N N 19 HIG C10 H10 SING N N 20 HIG C10 H10A SING N N 21 HIG C17 C11 SING Y N 22 HIG C13 C11 SING N N 23 HIG C18 C12 DOUB Y N 24 HIG C12 H12 SING N N 25 HIG C13 H13 SING N N 26 HIG C13 H13A SING N N 27 HIG C14 C19 DOUB Y N 28 HIG C14 C20 SING N N 29 HIG C15 C19 SING Y N 30 HIG C15 C21 SING N N 31 HIG C16 H16 SING N N 32 HIG C16 H16A SING N N 33 HIG C16 H16B SING N N 34 HIG C17 C22 DOUB Y N 35 HIG C17 H17 SING N N 36 HIG C22 C18 SING Y N 37 HIG C18 H18 SING N N 38 HIG C19 H19 SING N N 39 HIG C20 H20 SING N N 40 HIG C20 H20A SING N N 41 HIG C20 H20B SING N N 42 HIG C21 H21 SING N N 43 HIG C21 H21A SING N N 44 HIG C21 H21B SING N N 45 HIG C23 C22 SING Y N 46 HIG C25 C23 DOUB Y N 47 HIG C24 C23 SING Y N 48 HIG C27 C24 DOUB Y N 49 HIG C24 C26 SING Y N 50 HIG C28 C25 SING Y N 51 HIG C25 H25 SING N N 52 HIG C26 N30 DOUB Y N 53 HIG C26 N29 SING Y N 54 HIG C31 C27 SING Y N 55 HIG C27 H27 SING N N 56 HIG C31 C28 DOUB Y N 57 HIG C28 H28 SING N N 58 HIG N29 N32 SING Y N 59 HIG N30 N33 SING Y N 60 HIG C31 H31 SING N N 61 HIG N33 N32 DOUB Y N 62 HIG N29 HN29 SING N N 63 # 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 HIG SMILES ACDLabs 12.01 "n1nnnc1c2c(cccc2)c3ccc6c(c3)CCC6n4c5nc(cc(c5nc4CC)C)C" HIG SMILES_CANONICAL CACTVS 3.370 "CCc1nc2c(C)cc(C)nc2n1[C@H]3CCc4cc(ccc34)c5ccccc5c6[nH]nnn6" HIG SMILES CACTVS 3.370 "CCc1nc2c(C)cc(C)nc2n1[CH]3CCc4cc(ccc34)c5ccccc5c6[nH]nnn6" HIG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCc1nc2c(cc(nc2n1[C@H]3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C)C" HIG SMILES "OpenEye OEToolkits" 1.7.0 "CCc1nc2c(cc(nc2n1C3CCc4c3ccc(c4)c5ccccc5c6[nH]nnn6)C)C" HIG InChI InChI 1.03 "InChI=1S/C26H25N7/c1-4-23-28-24-15(2)13-16(3)27-26(24)33(23)22-12-10-18-14-17(9-11-20(18)22)19-7-5-6-8-21(19)25-29-31-32-30-25/h5-9,11,13-14,22H,4,10,12H2,1-3H3,(H,29,30,31,32)/t22-/m0/s1" HIG InChIKey InChI 1.03 PACFDFGGIPMOKL-QFIPXVFZSA-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 HIG "SYSTEMATIC NAME" ACDLabs 12.01 "2-ethyl-5,7-dimethyl-3-{(1S)-5-[2-(1H-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl}-3H-imidazo[4,5-b]pyridine" HIG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-ethyl-5,7-dimethyl-3-[(1S)-5-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]imidazo[4,5-b]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HIG "Create component" 2011-03-28 RCSB HIG "Modify aromatic_flag" 2011-06-04 RCSB HIG "Modify descriptor" 2011-06-04 RCSB #