data_10T # _chem_comp.id 10T _chem_comp.name "5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H24 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms TAK-986 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-06 _chem_comp.pdbx_modified_date 2021-03-01 _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 312.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 10T _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 3O9V _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 10T C4 C4 C 0 1 N N N 40.058 -32.317 33.380 3.347 0.927 -0.682 C4 10T 1 10T C5 C5 C 0 1 Y N N 41.168 -31.447 32.814 2.146 0.045 -0.459 C5 10T 2 10T C7 C7 C 0 1 Y N N 41.938 -29.249 32.311 1.294 -2.087 -0.217 C7 10T 3 10T C8 C8 C 0 1 N N N 41.677 -27.754 32.318 1.540 -3.573 -0.169 C8 10T 4 10T C13 C13 C 0 1 N N N 44.192 -28.818 31.326 -1.134 -2.517 0.158 C13 10T 5 10T C17 C17 C 0 1 Y N N 42.359 -31.995 32.338 0.900 0.620 -0.318 C17 10T 6 10T C20 C20 C 0 1 Y N N 44.610 -31.759 31.357 -1.566 0.374 0.045 C20 10T 7 10T C21 C21 C 0 1 Y N N 44.583 -32.550 30.211 -1.883 1.120 1.180 C21 10T 8 10T C22 C22 C 0 1 Y N N 45.755 -33.152 29.764 -3.148 1.653 1.320 C22 10T 9 10T C24 C24 C 0 1 N N N 48.202 -33.611 29.954 -5.481 2.034 0.497 C24 10T 10 10T C26 C26 C 0 1 Y N N 45.801 -31.569 32.070 -2.529 0.176 -0.944 C26 10T 11 10T O14 O14 O 0 1 N N N 44.406 -28.761 30.105 -1.450 -2.838 1.286 O14 10T 12 10T O15 O15 O 0 1 N N N 44.834 -28.115 32.133 -1.817 -3.003 -0.897 O15 10T 13 10T C12 C12 C 0 1 Y N N 43.141 -29.762 31.837 -0.002 -1.596 -0.058 C12 10T 14 10T C16 C16 C 0 1 Y N N 43.346 -31.147 31.844 -0.210 -0.201 -0.112 C16 10T 15 10T C23 C23 C 0 1 Y N N 46.946 -32.956 30.464 -4.101 1.449 0.338 C23 10T 16 10T C25 C25 C 0 1 Y N N 46.979 -32.162 31.613 -3.791 0.715 -0.793 C25 10T 17 10T C18 C18 C 0 1 N N N 42.585 -33.496 32.360 0.739 2.117 -0.384 C18 10T 18 10T N19 N19 N 0 1 N N N 43.528 -33.833 33.413 0.592 2.532 -1.785 N19 10T 19 10T C2 C2 C 0 1 N N N 39.060 -32.763 32.332 3.955 1.311 0.668 C2 10T 20 10T C1 C1 C 0 1 N N N 37.987 -33.631 32.980 4.496 0.058 1.359 C1 10T 21 10T C3 C3 C 0 1 N N N 38.464 -31.553 31.620 5.097 2.306 0.449 C3 10T 22 10T N6 N6 N 0 1 Y N N 40.992 -30.100 32.791 2.305 -1.265 -0.408 N6 10T 23 10T H4 H4 H 0 1 N N N 39.520 -31.736 34.144 4.088 0.389 -1.275 H4 10T 24 10T H4A H4A H 0 1 N N N 40.515 -33.213 33.825 3.042 1.829 -1.213 H4A 10T 25 10T H8 H8 H 0 1 N N N 40.682 -27.557 32.744 1.745 -3.874 0.859 H8 10T 26 10T H8A H8A H 0 1 N N N 42.442 -27.251 32.927 0.657 -4.100 -0.532 H8A 10T 27 10T H8B H8B H 0 1 N N N 41.718 -27.370 31.288 2.395 -3.821 -0.798 H8B 10T 28 10T H21 H21 H 0 1 N N N 43.658 -32.695 29.673 -1.141 1.280 1.947 H21 10T 29 10T H22 H22 H 0 1 N N N 45.743 -33.769 28.878 -3.395 2.231 2.198 H22 10T 30 10T H24 H24 H 0 1 N N N 48.709 -32.935 29.250 -5.505 3.032 0.059 H24 10T 31 10T H24A H24A H 0 0 N N N 48.871 -33.828 30.799 -6.206 1.397 -0.008 H24A 10T 32 10T H24B H24B H 0 0 N N N 47.944 -34.549 29.440 -5.728 2.097 1.557 H24B 10T 33 10T H26 H26 H 0 1 N N N 45.808 -30.968 32.967 -2.288 -0.397 -1.827 H26 10T 34 10T HO15 HO15 H 0 0 N N N 45.460 -27.580 31.659 -2.551 -3.604 -0.706 HO15 10T 35 10T H25 H25 H 0 1 N N N 47.908 -32.008 32.143 -4.539 0.559 -1.556 H25 10T 36 10T H18 H18 H 0 1 N N N 41.629 -34.007 32.548 -0.147 2.413 0.178 H18 10T 37 10T H18A H18A H 0 0 N N N 42.990 -33.819 31.390 1.618 2.597 0.046 H18A 10T 38 10T HN19 HN19 H 0 0 N N N 43.675 -34.822 33.425 -0.238 2.132 -2.196 HN19 10T 39 10T HN1A HN1A H 0 0 N N N 44.397 -33.369 33.243 0.585 3.538 -1.866 HN1A 10T 40 10T H2 H2 H 0 1 N N N 39.570 -33.371 31.570 3.190 1.769 1.294 H2 10T 41 10T H1 H1 H 0 1 N N N 37.264 -33.953 32.216 5.262 -0.400 0.733 H1 10T 42 10T H1A H1A H 0 1 N N N 38.457 -34.515 33.436 4.930 0.332 2.321 H1A 10T 43 10T H1B H1B H 0 1 N N N 37.466 -33.051 33.756 3.683 -0.651 1.515 H1B 10T 44 10T H3 H3 H 0 1 N N N 37.742 -31.892 30.863 4.712 3.198 -0.044 H3 10T 45 10T H3A H3A H 0 1 N N N 37.953 -30.912 32.353 5.530 2.579 1.411 H3A 10T 46 10T H3B H3B H 0 1 N N N 39.268 -30.983 31.131 5.863 1.847 -0.177 H3B 10T 47 # # 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 10T C2 C4 SING N N 1 10T C5 C4 SING N N 2 10T C4 H4 SING N N 3 10T C4 H4A SING N N 4 10T C17 C5 DOUB Y N 5 10T N6 C5 SING Y N 6 10T C12 C7 SING Y N 7 10T C7 C8 SING N N 8 10T C7 N6 DOUB Y N 9 10T C8 H8 SING N N 10 10T C8 H8A SING N N 11 10T C8 H8B SING N N 12 10T O14 C13 DOUB N N 13 10T C13 C12 SING N N 14 10T C13 O15 SING N N 15 10T C16 C17 SING Y N 16 10T C17 C18 SING N N 17 10T C21 C20 DOUB Y N 18 10T C20 C16 SING Y N 19 10T C20 C26 SING Y N 20 10T C22 C21 SING Y N 21 10T C21 H21 SING N N 22 10T C22 C23 DOUB Y N 23 10T C22 H22 SING N N 24 10T C24 C23 SING N N 25 10T C24 H24 SING N N 26 10T C24 H24A SING N N 27 10T C24 H24B SING N N 28 10T C25 C26 DOUB Y N 29 10T C26 H26 SING N N 30 10T O15 HO15 SING N N 31 10T C12 C16 DOUB Y N 32 10T C23 C25 SING Y N 33 10T C25 H25 SING N N 34 10T C18 N19 SING N N 35 10T C18 H18 SING N N 36 10T C18 H18A SING N N 37 10T N19 HN19 SING N N 38 10T N19 HN1A SING N N 39 10T C3 C2 SING N N 40 10T C2 C1 SING N N 41 10T C2 H2 SING N N 42 10T C1 H1 SING N N 43 10T C1 H1A SING N N 44 10T C1 H1B SING N N 45 10T C3 H3 SING N N 46 10T C3 H3A SING N N 47 10T C3 H3B SING N N 48 # # 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 10T SMILES ACDLabs 12.01 "O=C(O)c1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)C)C" 10T SMILES_CANONICAL CACTVS 3.370 "CC(C)Cc1nc(C)c(C(O)=O)c(c2ccc(C)cc2)c1CN" 10T SMILES CACTVS 3.370 "CC(C)Cc1nc(C)c(C(O)=O)c(c2ccc(C)cc2)c1CN" 10T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)c2c(c(nc(c2C(=O)O)C)CC(C)C)CN" 10T SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)c2c(c(nc(c2C(=O)O)C)CC(C)C)CN" 10T InChI InChI 1.03 "InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23)" 10T InChIKey InChI 1.03 NOAXOYPKZRNSHN-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 10T "SYSTEMATIC NAME" ACDLabs 12.01 "5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid" 10T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic 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 10T "Create component" 2010-08-06 RCSB 10T "Modify aromatic_flag" 2011-06-04 RCSB 10T "Modify descriptor" 2011-06-04 RCSB 10T "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 10T _pdbx_chem_comp_synonyms.name TAK-986 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##