data_A1COM # _chem_comp.id A1COM _chem_comp.name "(3M)-3-(2-methyl-1,3-thiazol-4-yl)pyridine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 N2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2025-08-22 _chem_comp.pdbx_modified_date 2026-05-15 _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 176.238 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1COM _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 7IN9 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm ? # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 A1COM C10 C1 C 0 1 Y N N N N N -19.399 4.211 18.917 -1.970 1.140 -0.064 C10 A1COM 1 A1COM C01 C2 C 0 1 N N N N N N -18.212 9.065 17.889 3.489 -1.691 -0.063 C01 A1COM 2 A1COM C02 C3 C 0 1 Y N N N N N -19.357 8.067 17.762 2.407 -0.642 -0.026 C02 A1COM 3 A1COM C04 C4 C 0 1 Y N N N N N -20.477 6.111 17.993 0.323 0.149 0.004 C04 A1COM 4 A1COM C05 C5 C 0 1 Y N N N N N -20.551 4.797 18.427 -1.154 0.012 0.001 C05 A1COM 5 A1COM C06 C6 C 0 1 Y N N N N N -21.726 4.062 18.388 -1.750 -1.251 0.065 C06 A1COM 6 A1COM C07 C7 C 0 1 Y N N N N N -21.692 2.754 18.843 -3.133 -1.325 0.060 C07 A1COM 7 A1COM C08 C8 C 0 1 Y N N N N N -20.499 2.239 19.313 -3.873 -0.159 -0.007 C08 A1COM 8 A1COM C11 C9 C 0 1 Y N N N N N -21.511 6.759 17.320 0.949 1.342 0.045 C11 A1COM 9 A1COM N03 N1 N 0 1 Y N N N N N -19.378 6.819 18.201 1.143 -0.891 -0.032 N03 A1COM 10 A1COM N09 N2 N 0 1 Y N N N N N -19.397 2.963 19.339 -3.282 1.019 -0.065 N09 A1COM 11 A1COM S12 S1 S 0 1 Y N N N N N -20.889 8.345 17.017 2.685 1.043 0.038 S12 A1COM 12 A1COM H1 H1 H 0 1 N N N N N N -18.485 4.786 18.955 -1.523 2.122 -0.108 H1 A1COM 13 A1COM H2 H2 H 0 1 N N N N N N -18.504 10.019 17.426 3.749 -1.909 -1.099 H2 A1COM 14 A1COM H3 H3 H 0 1 N N N N N N -17.984 9.228 18.953 4.371 -1.322 0.462 H3 A1COM 15 A1COM H4 H4 H 0 1 N N N N N N -17.321 8.668 17.380 3.132 -2.599 0.421 H4 A1COM 16 A1COM H5 H5 H 0 1 N N N N N N -22.641 4.497 18.014 -1.148 -2.146 0.116 H5 A1COM 17 A1COM H6 H6 H 0 1 N N N N N N -22.584 2.146 18.831 -3.628 -2.284 0.108 H6 A1COM 18 A1COM H7 H7 H 0 1 N N N N N N -20.468 1.219 19.667 -4.951 -0.213 -0.010 H7 A1COM 19 A1COM H8 H8 H 0 1 N N N N N N -22.478 6.362 17.050 0.471 2.310 0.078 H8 A1COM 20 # 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 A1COM S12 C11 SING Y N 1 A1COM S12 C02 SING Y N 2 A1COM C11 C04 DOUB Y N 3 A1COM C02 C01 SING N N 4 A1COM C02 N03 DOUB Y N 5 A1COM C04 N03 SING Y N 6 A1COM C04 C05 SING N N 7 A1COM C06 C05 DOUB Y N 8 A1COM C06 C07 SING Y N 9 A1COM C05 C10 SING Y N 10 A1COM C07 C08 DOUB Y N 11 A1COM C10 N09 DOUB Y N 12 A1COM C08 N09 SING Y N 13 A1COM C10 H1 SING N N 14 A1COM C01 H2 SING N N 15 A1COM C01 H3 SING N N 16 A1COM C01 H4 SING N N 17 A1COM C06 H5 SING N N 18 A1COM C07 H6 SING N N 19 A1COM C08 H7 SING N N 20 A1COM C11 H8 SING N N 21 # 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 A1COM SMILES ACDLabs 14.52 "Cc1nc(cs1)c1cnccc1" A1COM InChI InChI 1.06 "InChI=1S/C9H8N2S/c1-7-11-9(6-12-7)8-3-2-4-10-5-8/h2-6H,1H3" A1COM InChIKey InChI 1.06 PVUGYBMZXNBOPD-UHFFFAOYSA-N A1COM SMILES_CANONICAL CACTVS 3.385 "Cc1scc(n1)c2cccnc2" A1COM SMILES CACTVS 3.385 "Cc1scc(n1)c2cccnc2" A1COM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1nc(cs1)c2cccnc2" A1COM SMILES "OpenEye OEToolkits" 3.1.0.0 "Cc1nc(cs1)c2cccnc2" # 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 A1COM "SYSTEMATIC NAME" ACDLabs 14.52 "(3M)-3-(2-methyl-1,3-thiazol-4-yl)pyridine" A1COM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 2-methyl-4-pyridin-3-yl-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 A1COM "Create component" 2025-08-22 RCSB A1COM "Initial release" 2026-05-20 RCSB #