data_01T # _chem_comp.id 01T _chem_comp.name "[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H30 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms TAK-100 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-06 _chem_comp.pdbx_modified_date 2020-06-17 _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 354.486 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 01T _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 3O95 _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 01T C5 C5 C 0 1 Y N N 20.194 31.731 32.357 -2.066 -0.041 -0.405 C5 01T 1 01T C6 C6 C 0 1 N N N 21.221 32.657 32.996 -3.322 -0.732 -0.871 C6 01T 2 01T C7 C7 C 0 1 N N N 22.322 33.131 32.033 -4.151 -1.155 0.343 C7 01T 3 01T C8 C8 C 0 1 N N N 23.076 34.318 32.607 -4.618 0.090 1.100 C8 01T 4 01T C10 C10 C 0 1 N N N 23.317 32.012 31.769 -5.370 -1.954 -0.125 C10 01T 5 01T C15 C15 C 0 1 Y N N 18.332 29.999 31.196 0.180 1.254 0.444 C15 01T 6 01T C17 C17 C 0 1 N N N 16.563 28.171 31.478 2.099 2.615 -0.277 C17 01T 7 01T C20 C20 C 0 1 Y N N 16.852 31.969 30.671 1.563 -0.823 0.203 C20 01T 8 01T C21 C21 C 0 1 Y N N 15.661 31.752 31.373 2.170 -1.010 1.443 C21 01T 9 01T C22 C22 C 0 1 Y N N 14.468 32.297 30.911 3.372 -1.683 1.526 C22 01T 10 01T C24 C24 C 0 1 N N N 13.191 33.673 29.244 5.286 -2.907 0.477 C24 01T 11 01T C26 C26 C 0 1 Y N N 16.857 32.756 29.522 2.171 -1.323 -0.947 C26 01T 12 01T O19 O19 O 0 1 N N N 16.351 28.550 32.648 3.216 3.338 -0.100 O19 01T 13 01T O18 O18 O 0 1 N N N 16.169 27.065 31.045 1.656 2.450 -1.389 O18 01T 14 01T C16 C16 C 0 1 N N N 17.320 29.069 30.536 1.397 2.009 0.911 C16 01T 15 01T C3 C3 C 0 1 Y N N 19.522 29.510 31.760 -1.042 1.888 0.341 C3 01T 16 01T C2 C2 C 0 1 N N N 19.838 28.021 31.751 -1.154 3.347 0.701 C2 01T 17 01T C1 C1 C 0 1 N N N 21.151 27.747 31.051 -0.891 4.200 -0.542 C1 01T 18 01T N4 N4 N 0 1 Y N N 20.412 30.387 32.328 -2.111 1.235 -0.073 N4 01T 19 01T C9 C9 C 0 1 N N N 21.798 33.605 30.695 -3.296 -2.024 1.268 C9 01T 20 01T C11 C11 C 0 1 Y N N 19.015 32.239 31.806 -0.887 -0.752 -0.326 C11 01T 21 01T C12 C12 C 0 1 N N N 18.715 33.733 31.835 -0.847 -2.211 -0.702 C12 01T 22 01T N13 N13 N 0 1 N N N 17.654 34.009 32.790 -0.398 -2.345 -2.095 N13 01T 23 01T C14 C14 C 0 1 Y N N 18.100 31.376 31.214 0.271 -0.100 0.108 C14 01T 24 01T C25 C25 C 0 1 Y N N 15.662 33.298 29.058 3.373 -1.995 -0.852 C25 01T 25 01T C23 C23 C 0 1 Y N N 14.475 33.075 29.754 3.974 -2.173 0.381 C23 01T 26 01T H6 H6 H 0 1 N N N 20.691 33.546 33.369 -3.904 -0.049 -1.489 H6 01T 27 01T H6A H6A H 0 1 N N N 21.703 32.112 33.821 -3.056 -1.613 -1.454 H6A 01T 28 01T H8 H8 H 0 1 N N N 23.856 34.635 31.899 -5.133 0.762 0.413 H8 01T 29 01T H8A H8A H 0 1 N N N 22.376 35.149 32.778 -5.299 -0.205 1.899 H8A 01T 30 01T H8B H8B H 0 1 N N N 23.543 34.030 33.560 -3.755 0.600 1.529 H8B 01T 31 01T H10 H10 H 0 1 N N N 24.096 32.369 31.079 -5.037 -2.840 -0.665 H10 01T 32 01T H10A H10A H 0 0 N N N 23.781 31.703 32.717 -5.961 -2.255 0.740 H10A 01T 33 01T H10B H10B H 0 0 N N N 22.794 31.155 31.320 -5.979 -1.334 -0.784 H10B 01T 34 01T H21 H21 H 0 1 N N N 15.668 31.160 32.276 1.701 -0.628 2.338 H21 01T 35 01T H22 H22 H 0 1 N N N 13.545 32.119 31.443 3.843 -1.828 2.487 H22 01T 36 01T H24 H24 H 0 1 N N N 13.048 34.669 29.688 6.108 -2.197 0.382 H24 01T 37 01T H24A H24A H 0 0 N N N 13.239 33.764 28.149 5.350 -3.410 1.442 H24A 01T 38 01T H24B H24B H 0 0 N N N 12.348 33.023 29.522 5.349 -3.645 -0.322 H24B 01T 39 01T H26 H26 H 0 1 N N N 17.781 32.944 28.995 1.702 -1.186 -1.910 H26 01T 40 01T HO19 HO19 H 0 0 N N N 15.865 27.881 33.115 3.631 3.706 -0.892 HO19 01T 41 01T H16 H16 H 0 1 N N N 16.584 29.697 30.012 1.092 2.801 1.596 H16 01T 42 01T H16A H16A H 0 0 N N N 17.869 28.426 29.833 2.074 1.326 1.424 H16A 01T 43 01T H2 H2 H 0 1 N N N 19.906 27.664 32.789 -2.156 3.553 1.077 H2 01T 44 01T H2A H2A H 0 1 N N N 19.034 27.489 31.222 -0.421 3.589 1.470 H2A 01T 45 01T H1 H1 H 0 1 N N N 21.353 26.666 31.060 -0.972 5.256 -0.282 H1 01T 46 01T H1A H1A H 0 1 N N N 21.093 28.101 30.011 0.111 3.995 -0.918 H1A 01T 47 01T H1B H1B H 0 1 N N N 21.962 28.276 31.573 -1.624 3.958 -1.311 H1B 01T 48 01T H9 H9 H 0 1 N N N 22.640 33.926 30.064 -2.381 -1.491 1.523 H9 01T 49 01T H9A H9A H 0 1 N N N 21.261 32.783 30.199 -3.854 -2.244 2.178 H9A 01T 50 01T H9B H9B H 0 1 N N N 21.112 34.451 30.849 -3.045 -2.955 0.761 H9B 01T 51 01T H12 H12 H 0 1 N N N 19.622 34.280 32.131 -0.155 -2.737 -0.045 H12 01T 52 01T H12A H12A H 0 0 N N N 18.397 34.059 30.834 -1.844 -2.640 -0.599 H12A 01T 53 01T HN13 HN13 H 0 0 N N N 17.463 34.991 32.803 -0.410 -3.311 -2.386 HN13 01T 54 01T HN1A HN1A H 0 0 N N N 16.828 33.513 32.523 -0.956 -1.774 -2.711 HN1A 01T 55 01T H25 H25 H 0 1 N N N 15.654 33.893 28.157 3.845 -2.383 -1.743 H25 01T 56 # # 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 01T C11 C5 DOUB Y N 1 01T N4 C5 SING Y N 2 01T C5 C6 SING N N 3 01T C7 C6 SING N N 4 01T C6 H6 SING N N 5 01T C6 H6A SING N N 6 01T C9 C7 SING N N 7 01T C10 C7 SING N N 8 01T C7 C8 SING N N 9 01T C8 H8 SING N N 10 01T C8 H8A SING N N 11 01T C8 H8B SING N N 12 01T C10 H10 SING N N 13 01T C10 H10A SING N N 14 01T C10 H10B SING N N 15 01T C16 C15 SING N N 16 01T C15 C14 DOUB Y N 17 01T C15 C3 SING Y N 18 01T C16 C17 SING N N 19 01T O18 C17 DOUB N N 20 01T C17 O19 SING N N 21 01T C26 C20 DOUB Y N 22 01T C20 C14 SING Y N 23 01T C20 C21 SING Y N 24 01T C22 C21 DOUB Y N 25 01T C21 H21 SING N N 26 01T C23 C22 SING Y N 27 01T C22 H22 SING N N 28 01T C24 C23 SING N N 29 01T C24 H24 SING N N 30 01T C24 H24A SING N N 31 01T C24 H24B SING N N 32 01T C25 C26 SING Y N 33 01T C26 H26 SING N N 34 01T O19 HO19 SING N N 35 01T C16 H16 SING N N 36 01T C16 H16A SING N N 37 01T C2 C3 SING N N 38 01T C3 N4 DOUB Y N 39 01T C1 C2 SING N N 40 01T C2 H2 SING N N 41 01T C2 H2A SING N N 42 01T C1 H1 SING N N 43 01T C1 H1A SING N N 44 01T C1 H1B SING N N 45 01T C9 H9 SING N N 46 01T C9 H9A SING N N 47 01T C9 H9B SING N N 48 01T C14 C11 SING Y N 49 01T C11 C12 SING N N 50 01T C12 N13 SING N N 51 01T C12 H12 SING N N 52 01T C12 H12A SING N N 53 01T N13 HN13 SING N N 54 01T N13 HN1A SING N N 55 01T C25 C23 DOUB Y N 56 01T C25 H25 SING N N 57 # # 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 01T SMILES ACDLabs 12.01 "O=C(O)Cc1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)(C)C)CC" 01T SMILES_CANONICAL CACTVS 3.370 "CCc1nc(CC(C)(C)C)c(CN)c(c2ccc(C)cc2)c1CC(O)=O" 01T SMILES CACTVS 3.370 "CCc1nc(CC(C)(C)C)c(CN)c(c2ccc(C)cc2)c1CC(O)=O" 01T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCc1c(c(c(c(n1)CC(C)(C)C)CN)c2ccc(cc2)C)CC(=O)O" 01T SMILES "OpenEye OEToolkits" 1.7.0 "CCc1c(c(c(c(n1)CC(C)(C)C)CN)c2ccc(cc2)C)CC(=O)O" 01T InChI InChI 1.03 "InChI=1S/C22H30N2O2/c1-6-18-16(11-20(25)26)21(15-9-7-14(2)8-10-15)17(13-23)19(24-18)12-22(3,4)5/h7-10H,6,11-13,23H2,1-5H3,(H,25,26)" 01T InChIKey InChI 1.03 HQVOROHHYWZJLD-UHFFFAOYSA-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 01T "SYSTEMATIC NAME" ACDLabs 12.01 "[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]acetic acid" 01T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[5-(aminomethyl)-6-(2,2-dimethylpropyl)-2-ethyl-4-(4-methylphenyl)pyridin-3-yl]ethanoic 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 01T "Create component" 2010-08-06 RCSB 01T "Modify aromatic_flag" 2011-06-04 RCSB 01T "Modify descriptor" 2011-06-04 RCSB 01T "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 01T _pdbx_chem_comp_synonyms.name TAK-100 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##