data_A1J1I # _chem_comp.id A1J1I _chem_comp.name "2-[(2S)-1-phenylpropan-2-yl]sulfanylpyridine-3-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2026-03-03 _chem_comp.pdbx_modified_date 2026-08-28 _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 273.350 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A1J1I _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 28ZQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE _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 A1J1I C4 C1 C 0 1 Y N N N N N 20.526 18.869 6.242 2.802 2.103 1.132 C4 A1J1I 1 A1J1I C7 C2 C 0 1 N N N N N N 19.014 18.013 10.394 -0.126 2.610 -1.491 C7 A1J1I 2 A1J1I C6 C3 C 0 1 N N S N N N 20.264 17.187 10.202 -0.835 1.536 -0.664 C6 A1J1I 3 A1J1I C8 C4 C 0 1 N N N N N N 20.643 16.406 11.449 -2.247 1.320 -1.212 C8 A1J1I 4 A1J1I C1 C5 C 0 1 Y N N N N N 19.032 16.608 6.368 2.627 -0.460 0.205 C1 A1J1I 5 A1J1I C2 C6 C 0 1 Y N N N N N 18.930 17.436 5.255 3.799 -0.052 0.853 C2 A1J1I 6 A1J1I C3 C7 C 0 1 Y N N N N N 19.688 18.585 5.201 3.875 1.249 1.318 C3 A1J1I 7 A1J1I C5 C8 C 0 1 Y N N N N N 19.914 16.995 7.388 1.581 0.469 0.049 C5 A1J1I 8 A1J1I O1 O1 O 0 1 N N N N N N 16.952 15.561 6.375 1.469 -2.176 -0.866 O1 A1J1I 9 A1J1I O O2 O 0 1 N N N N N N 18.718 14.292 6.539 3.500 -2.714 -0.149 O A1J1I 10 A1J1I C C9 C 0 1 N N N N N N 18.219 15.374 6.429 2.491 -1.834 -0.305 C A1J1I 11 A1J1I N N1 N 0 1 Y N N N N N 20.654 18.099 7.325 1.706 1.701 0.519 N A1J1I 12 A1J1I S S1 S 0 1 N N N N N N 20.036 16.021 8.835 0.094 -0.014 -0.763 S A1J1I 13 A1J1I C9 C10 C 0 1 Y N N N N N 21.021 17.285 12.615 -2.988 0.354 -0.324 C9 A1J1I 14 A1J1I C14 C11 C 0 1 Y N N N N N 22.300 17.808 12.722 -3.726 0.825 0.746 C14 A1J1I 15 A1J1I C13 C12 C 0 1 Y N N N N N 22.668 18.553 13.827 -4.405 -0.062 1.560 C13 A1J1I 16 A1J1I C12 C13 C 0 1 Y N N N N N 21.763 18.792 14.832 -4.348 -1.419 1.304 C12 A1J1I 17 A1J1I C11 C14 C 0 1 Y N N N N N 20.485 18.291 14.730 -3.612 -1.890 0.233 C11 A1J1I 18 A1J1I C10 C15 C 0 1 Y N N N N N 20.116 17.544 13.627 -2.936 -1.003 -0.584 C10 A1J1I 19 A1J1I H1 H1 H 0 1 N N N N N N 21.120 19.769 6.185 2.862 3.117 1.500 H1 A1J1I 20 A1J1I H2 H2 H 0 1 N N N N N N 19.163 18.717 11.226 0.880 2.764 -1.101 H2 A1J1I 21 A1J1I H3 H3 H 0 1 N N N N N N 18.801 18.574 9.472 -0.067 2.287 -2.531 H3 A1J1I 22 A1J1I H4 H4 H 0 1 N N N N N N 18.168 17.349 10.623 -0.685 3.543 -1.432 H4 A1J1I 23 A1J1I H5 H5 H 0 1 N N N N N N 21.098 17.842 9.912 -0.894 1.859 0.376 H5 A1J1I 24 A1J1I H6 H6 H 0 1 N N N N N N 19.785 15.784 11.745 -2.778 2.272 -1.235 H6 A1J1I 25 A1J1I H7 H7 H 0 1 N N N N N N 21.499 15.759 11.208 -2.187 0.913 -2.221 H7 A1J1I 26 A1J1I H8 H8 H 0 1 N N N N N N 18.265 17.181 4.443 4.622 -0.737 0.991 H8 A1J1I 27 A1J1I H9 H9 H 0 1 N N N N N N 19.621 19.249 4.352 4.765 1.595 1.822 H9 A1J1I 28 A1J1I H10 H10 H 0 1 N N N N N N 18.037 13.631 6.577 3.365 -3.604 -0.500 H10 A1J1I 29 A1J1I H11 H11 H 0 1 N N N N N N 23.017 17.632 11.934 -3.770 1.885 0.946 H11 A1J1I 30 A1J1I H12 H12 H 0 1 N N N N N N 23.670 18.948 13.900 -4.981 0.306 2.397 H12 A1J1I 31 A1J1I H13 H13 H 0 1 N N N N N N 22.052 19.370 15.697 -4.879 -2.111 1.940 H13 A1J1I 32 A1J1I H14 H14 H 0 1 N N N N N N 19.768 18.482 15.515 -3.567 -2.950 0.033 H14 A1J1I 33 A1J1I H15 H15 H 0 1 N N N N N N 19.110 17.159 13.555 -2.363 -1.370 -1.423 H15 A1J1I 34 # 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 A1J1I C3 C2 DOUB Y N 1 A1J1I C3 C4 SING Y N 2 A1J1I C2 C1 SING Y N 3 A1J1I C4 N DOUB Y N 4 A1J1I C1 C SING N N 5 A1J1I C1 C5 DOUB Y N 6 A1J1I O1 C DOUB N N 7 A1J1I C O SING N N 8 A1J1I N C5 SING Y N 9 A1J1I C5 S SING N N 10 A1J1I S C6 SING N N 11 A1J1I C6 C7 SING N N 12 A1J1I C6 C8 SING N N 13 A1J1I C8 C9 SING N N 14 A1J1I C9 C14 DOUB Y N 15 A1J1I C9 C10 SING Y N 16 A1J1I C14 C13 SING Y N 17 A1J1I C10 C11 DOUB Y N 18 A1J1I C13 C12 DOUB Y N 19 A1J1I C11 C12 SING Y N 20 A1J1I C4 H1 SING N N 21 A1J1I C7 H2 SING N N 22 A1J1I C7 H3 SING N N 23 A1J1I C7 H4 SING N N 24 A1J1I C6 H5 SING N N 25 A1J1I C8 H6 SING N N 26 A1J1I C8 H7 SING N N 27 A1J1I C2 H8 SING N N 28 A1J1I C3 H9 SING N N 29 A1J1I O H10 SING N N 30 A1J1I C14 H11 SING N N 31 A1J1I C13 H12 SING N N 32 A1J1I C12 H13 SING N N 33 A1J1I C11 H14 SING N N 34 A1J1I C10 H15 SING N N 35 # 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 A1J1I InChI InChI 1.06 "InChI=1S/C15H15NO2S/c1-11(10-12-6-3-2-4-7-12)19-14-13(15(17)18)8-5-9-16-14/h2-9,11H,10H2,1H3,(H,17,18)/t11-/m0/s1" A1J1I InChIKey InChI 1.06 OAPPGWJVCYRIOO-NSHDSACASA-N A1J1I SMILES_CANONICAL CACTVS 3.385 "C[C@@H](Cc1ccccc1)Sc2ncccc2C(O)=O" A1J1I SMILES CACTVS 3.385 "C[CH](Cc1ccccc1)Sc2ncccc2C(O)=O" A1J1I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](Cc1ccccc1)Sc2c(cccn2)C(=O)O" A1J1I SMILES "OpenEye OEToolkits" 2.0.7 "CC(Cc1ccccc1)Sc2c(cccn2)C(=O)O" # _pdbx_chem_comp_identifier.comp_id A1J1I _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-[(2~{S})-1-phenylpropan-2-yl]sulfanylpyridine-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 A1J1I "Create component" 2026-03-03 PDBE A1J1I "Initial release" 2026-09-02 RCSB #