data_AUY # _chem_comp.id AUY _chem_comp.name "3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-30 _chem_comp.pdbx_modified_date 2016-01-22 _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 248.301 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AUY _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 5FP8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 AUY S S S 0 1 Y N N 14.406 5.618 17.114 -2.943 0.584 -1.451 S AUY 1 AUY C1 C1 C 0 1 Y N N 13.449 6.690 15.027 -2.755 0.152 1.043 C1 AUY 2 AUY N1 N1 N 0 1 Y N N 8.178 4.293 18.451 3.371 2.224 0.344 N1 AUY 3 AUY O1 O1 O 0 1 N N N 11.052 0.277 18.088 3.260 -2.781 -0.141 O1 AUY 4 AUY C01 C01 C 0 1 N N N 15.521 7.610 13.793 -4.937 -0.992 1.645 C01 AUY 5 AUY N01 N01 N 0 1 N N N 11.516 4.288 16.962 0.348 0.266 -0.003 N01 AUY 6 AUY O01 O01 O 0 1 N N N 12.573 1.890 17.772 1.149 -2.132 -0.365 O01 AUY 7 AUY C02 C02 C 0 1 Y N N 14.847 6.890 14.932 -3.990 -0.347 0.666 C02 AUY 8 AUY C03 C03 C 0 1 Y N N 15.484 6.362 15.998 -4.279 -0.212 -0.629 C03 AUY 9 AUY C04 C04 C 0 1 Y N N 13.063 6.014 16.140 -2.041 0.691 0.055 C04 AUY 10 AUY C05 C05 C 0 1 N N N 11.652 5.659 16.506 -0.670 1.299 0.205 C05 AUY 11 AUY C06 C06 C 0 1 Y N N 10.393 3.829 17.624 1.695 0.591 0.085 C06 AUY 12 AUY C07 C07 C 0 1 Y N N 9.293 4.665 17.816 2.095 1.913 0.258 C07 AUY 13 AUY C08 C08 C 0 1 Y N N 8.125 3.047 18.922 4.323 1.314 0.271 C08 AUY 14 AUY C09 C09 C 0 1 Y N N 9.141 2.122 18.782 4.022 -0.021 0.100 C09 AUY 15 AUY C10 C10 C 0 1 Y N N 10.305 2.511 18.123 2.680 -0.409 0.003 C10 AUY 16 AUY C11 C11 C 0 1 N N N 11.417 1.532 17.976 2.310 -1.826 -0.180 C11 AUY 17 AUY H1 H1 H 0 1 N N N 12.752 7.043 14.282 -2.397 0.107 2.061 H1 AUY 18 AUY HO1 HO1 H 0 1 N N N 11.812 -0.284 17.987 2.969 -3.695 -0.266 HO1 AUY 19 AUY H01 H01 H 0 1 N N N 15.587 8.683 14.025 -5.593 -0.233 2.071 H01 AUY 20 AUY H01A H01A H 0 0 N N N 16.533 7.203 13.650 -5.537 -1.742 1.129 H01A AUY 21 AUY H01B H01B H 0 0 N N N 14.935 7.469 12.873 -4.367 -1.469 2.442 H01B AUY 22 AUY HN01 HN01 H 0 0 N N N 11.611 3.715 16.148 0.081 -0.645 -0.203 HN01 AUY 23 AUY H03 H03 H 0 1 N N N 16.554 6.402 16.136 -5.193 -0.540 -1.101 H03 AUY 24 AUY H05 H05 H 0 1 N N N 11.014 5.800 15.621 -0.565 1.716 1.207 H05 AUY 25 AUY H05A H05A H 0 0 N N N 11.318 6.331 17.310 -0.541 2.091 -0.533 H05A AUY 26 AUY H07 H07 H 0 1 N N N 9.346 5.672 17.429 1.350 2.693 0.323 H07 AUY 27 AUY H08 H08 H 0 1 N N N 7.231 2.742 19.446 5.356 1.619 0.346 H08 AUY 28 AUY H09 H09 H 0 1 N N N 9.036 1.121 19.174 4.810 -0.757 0.041 H09 AUY 29 # 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 AUY C03 S SING Y N 1 AUY C04 S SING Y N 2 AUY C02 C1 SING Y N 3 AUY C1 C04 DOUB Y N 4 AUY C1 H1 SING N N 5 AUY C07 N1 DOUB Y N 6 AUY N1 C08 SING Y N 7 AUY C11 O1 SING N N 8 AUY O1 HO1 SING N N 9 AUY C01 C02 SING N N 10 AUY C01 H01 SING N N 11 AUY C01 H01A SING N N 12 AUY C01 H01B SING N N 13 AUY C05 N01 SING N N 14 AUY N01 C06 SING N N 15 AUY N01 HN01 SING N N 16 AUY O01 C11 DOUB N N 17 AUY C02 C03 DOUB Y N 18 AUY C03 H03 SING N N 19 AUY C04 C05 SING N N 20 AUY C05 H05 SING N N 21 AUY C05 H05A SING N N 22 AUY C06 C07 SING Y N 23 AUY C06 C10 DOUB Y N 24 AUY C07 H07 SING N N 25 AUY C09 C08 DOUB Y N 26 AUY C08 H08 SING N N 27 AUY C10 C09 SING Y N 28 AUY C09 H09 SING N N 29 AUY C11 C10 SING N N 30 # 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 AUY InChI InChI 1.03 "InChI=1S/C12H12N2O2S/c1-8-4-9(17-7-8)5-14-11-6-13-3-2-10(11)12(15)16/h2-4,6-7,14H,5H2,1H3,(H,15,16)" AUY InChIKey InChI 1.03 CXLKBDJGFBROEI-UHFFFAOYSA-N AUY SMILES_CANONICAL CACTVS 3.385 "Cc1csc(CNc2cnccc2C(O)=O)c1" AUY SMILES CACTVS 3.385 "Cc1csc(CNc2cnccc2C(O)=O)c1" AUY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(sc1)CNc2cnccc2C(=O)O" AUY SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(sc1)CNc2cnccc2C(=O)O" # 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 AUY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-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 AUY "Create component" 2015-11-30 EBI AUY "Initial release" 2016-01-27 RCSB #