data_R97 # _chem_comp.id R97 _chem_comp.name "2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _chem_comp.pdbx_modified_date 2020-05-29 _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 190.265 _chem_comp.one_letter_code ? _chem_comp.three_letter_code R97 _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 5RBU _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 R97 C4 C1 C 0 1 N N N 20.339 -2.919 57.714 -0.366 -0.727 1.370 C4 R97 1 R97 C5 C2 C 0 1 Y N N 20.481 -2.231 59.054 -1.548 -0.191 0.603 C5 R97 2 R97 C6 C3 C 0 1 Y N N 20.459 -0.847 59.175 -2.599 -1.033 0.294 C6 R97 3 R97 N1 N1 N 0 1 Y N N 20.655 -3.038 60.109 -1.570 1.076 0.240 N1 R97 4 R97 C7 C4 C 0 1 Y N N 20.650 -0.290 60.427 -3.682 -0.531 -0.411 C7 R97 5 R97 C8 C5 C 0 1 Y N N 20.856 -1.106 61.512 -3.667 0.805 -0.781 C8 R97 6 R97 C9 C6 C 0 1 Y N N 20.844 -2.467 61.309 -2.582 1.588 -0.431 C9 R97 7 R97 C C7 C 0 1 N N N 18.872 0.232 54.218 3.628 1.877 -0.005 C R97 8 R97 C1 C8 C 0 1 Y N N 19.857 -0.572 55.007 2.698 0.692 -0.038 C1 R97 9 R97 N N2 N 0 1 Y N N 19.402 -1.383 56.022 1.619 0.612 0.714 N R97 10 R97 C3 C9 C 0 1 Y N N 20.434 -1.950 56.571 0.899 -0.452 0.598 C3 R97 11 R97 S S1 S 0 1 Y N N 21.898 -1.531 55.902 1.587 -1.507 -0.559 S R97 12 R97 C2 C10 C 0 1 Y N N 21.199 -0.574 54.849 2.897 -0.360 -0.837 C2 R97 13 R97 H1 H1 H 0 1 N N N 19.361 -3.420 57.674 -0.312 -0.237 2.342 H1 R97 14 R97 H2 H2 H 0 1 N N N 21.139 -3.667 57.613 -0.480 -1.802 1.510 H2 R97 15 R97 H3 H3 H 0 1 N N N 20.296 -0.220 58.311 -2.578 -2.069 0.598 H3 R97 16 R97 H4 H4 H 0 1 N N N 20.637 0.783 60.550 -4.518 -1.166 -0.667 H4 R97 17 R97 H5 H5 H 0 1 N N N 21.022 -0.692 62.495 -4.493 1.230 -1.331 H5 R97 18 R97 H6 H6 H 0 1 N N N 20.995 -3.111 62.162 -2.565 2.631 -0.711 H6 R97 19 R97 H7 H7 H 0 1 N N N 17.856 0.041 54.595 4.403 1.710 0.743 H7 R97 20 R97 H8 H8 H 0 1 N N N 19.106 1.302 54.321 4.090 2.004 -0.984 H8 R97 21 R97 H9 H9 H 0 1 N N N 18.930 -0.055 53.158 3.065 2.775 0.250 H9 R97 22 R97 H10 H10 H 0 1 N N N 21.727 0.001 54.103 3.716 -0.487 -1.530 H10 R97 23 # # 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 R97 C C1 SING N N 1 R97 C2 C1 DOUB Y N 2 R97 C2 S SING Y N 3 R97 C1 N SING Y N 4 R97 S C3 SING Y N 5 R97 N C3 DOUB Y N 6 R97 C3 C4 SING N N 7 R97 C4 C5 SING N N 8 R97 C5 C6 DOUB Y N 9 R97 C5 N1 SING Y N 10 R97 C6 C7 SING Y N 11 R97 N1 C9 DOUB Y N 12 R97 C7 C8 DOUB Y N 13 R97 C9 C8 SING Y N 14 R97 C4 H1 SING N N 15 R97 C4 H2 SING N N 16 R97 C6 H3 SING N N 17 R97 C7 H4 SING N N 18 R97 C8 H5 SING N N 19 R97 C9 H6 SING N N 20 R97 C H7 SING N N 21 R97 C H8 SING N N 22 R97 C H9 SING N N 23 R97 C2 H10 SING N N 24 # # 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 R97 SMILES ACDLabs 12.01 "C(c1ccccn1)c2nc(C)cs2" R97 InChI InChI 1.03 "InChI=1S/C10H10N2S/c1-8-7-13-10(12-8)6-9-4-2-3-5-11-9/h2-5,7H,6H2,1H3" R97 InChIKey InChI 1.03 YKMZZWADKYKWAT-UHFFFAOYSA-N R97 SMILES_CANONICAL CACTVS 3.385 "Cc1csc(Cc2ccccn2)n1" R97 SMILES CACTVS 3.385 "Cc1csc(Cc2ccccn2)n1" R97 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1csc(n1)Cc2ccccn2" R97 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1csc(n1)Cc2ccccn2" # # 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 R97 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine" R97 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site R97 "Create component" 2020-02-10 RCSB R97 "Modify model coordinates code" 2020-03-19 RCSB R97 "Initial release" 2020-06-03 RCSB ##