data_S1J # _chem_comp.id S1J _chem_comp.name "3-azanyl-4-(pyridin-3-ylmethylamino)benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-03 _chem_comp.pdbx_modified_date 2020-06-26 _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 243.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S1J _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 5R5D _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 S1J N1 N1 N 0 1 Y N N 9.396 24.318 2.771 -5.114 0.008 -1.178 N1 S1J 1 S1J N3 N2 N 0 1 N N N 15.015 24.517 -0.817 0.728 -2.539 -0.002 N3 S1J 2 S1J C4 C1 C 0 1 Y N N 10.317 23.385 2.514 -3.844 0.363 -1.171 C4 S1J 3 S1J C5 C2 C 0 1 Y N N 9.793 25.588 2.857 -5.785 -0.189 -0.059 C5 S1J 4 S1J C6 C3 C 0 1 N N N 12.660 22.572 2.048 -1.715 0.949 0.019 C6 S1J 5 S1J C7 C4 C 0 1 Y N N 13.225 22.943 -0.381 0.515 -0.125 0.004 C7 S1J 6 S1J C8 C5 C 0 1 Y N N 12.145 22.171 -0.883 1.099 1.137 0.011 C8 S1J 7 S1J C10 C6 C 0 1 Y N N 12.560 23.010 -3.095 3.279 0.124 -0.002 C10 S1J 8 S1J C13 C7 C 0 1 N N N 12.242 23.047 -4.567 4.747 0.261 -0.005 C13 S1J 9 S1J C1 C8 C 0 1 Y N N 11.105 25.962 2.696 -5.174 -0.028 1.169 C1 S1J 10 S1J C11 C9 C 0 1 Y N N 13.623 23.767 -2.622 2.694 -1.146 -0.003 C11 S1J 11 S1J C12 C10 C 0 1 Y N N 13.963 23.747 -1.270 1.318 -1.269 -0.001 C12 S1J 12 S1J C2 C11 C 0 1 Y N N 12.046 24.988 2.435 -3.839 0.345 1.216 C2 S1J 13 S1J C3 C12 C 0 1 Y N N 11.652 23.670 2.334 -3.167 0.543 0.020 C3 S1J 14 S1J C9 C13 C 0 1 Y N N 11.830 22.212 -2.227 2.470 1.264 0.009 C9 S1J 15 S1J N2 N3 N 0 1 N N N 13.562 22.907 0.957 -0.873 -0.249 0.007 N2 S1J 16 S1J O1 O1 O 0 1 N N N 11.120 22.637 -4.947 5.309 1.486 -0.003 O1 S1J 17 S1J O2 O2 O 0 1 N N N 13.139 23.466 -5.333 5.449 -0.730 -0.009 O2 S1J 18 S1J H1 H1 H 0 1 N N N 15.124 24.387 0.169 1.285 -3.333 -0.005 H1 S1J 19 S1J H2 H2 H 0 1 N N N 15.855 24.241 -1.284 -0.238 -2.625 0.000 H2 S1J 20 S1J H3 H3 H 0 1 N N N 9.998 22.355 2.444 -3.328 0.516 -2.107 H3 S1J 21 S1J H4 H4 H 0 1 N N N 9.056 26.351 3.061 -6.824 -0.479 -0.105 H4 S1J 22 S1J H5 H5 H 0 1 N N N 12.115 21.654 1.784 -1.507 1.548 -0.868 H5 S1J 23 S1J H6 H6 H 0 1 N N N 13.256 22.396 2.956 -1.501 1.536 0.912 H6 S1J 24 S1J H7 H7 H 0 1 N N N 11.569 21.550 -0.213 0.475 2.019 0.019 H7 S1J 25 S1J H8 H8 H 0 1 N N N 11.394 27.000 2.772 -5.728 -0.190 2.082 H8 S1J 26 S1J H9 H9 H 0 1 N N N 14.192 24.377 -3.308 3.316 -2.029 -0.012 H9 S1J 27 S1J H10 H10 H 0 1 N N N 13.085 25.256 2.310 -3.335 0.479 2.162 H10 S1J 28 S1J H11 H11 H 0 1 N N N 11.010 21.619 -2.604 2.920 2.246 0.010 H11 S1J 29 S1J H12 H12 H 0 1 N N N 14.312 22.249 1.023 -1.281 -1.129 0.002 H12 S1J 30 S1J H13 H13 H 0 1 N N N 11.065 22.696 -5.894 6.276 1.525 -0.005 H13 S1J 31 # # 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 S1J O2 C13 DOUB N N 1 S1J O1 C13 SING N N 2 S1J C13 C10 SING N N 3 S1J C10 C11 DOUB Y N 4 S1J C10 C9 SING Y N 5 S1J C11 C12 SING Y N 6 S1J C9 C8 DOUB Y N 7 S1J C12 N3 SING N N 8 S1J C12 C7 DOUB Y N 9 S1J C8 C7 SING Y N 10 S1J C7 N2 SING N N 11 S1J N2 C6 SING N N 12 S1J C6 C3 SING N N 13 S1J C3 C2 DOUB Y N 14 S1J C3 C4 SING Y N 15 S1J C2 C1 SING Y N 16 S1J C4 N1 DOUB Y N 17 S1J C1 C5 DOUB Y N 18 S1J N1 C5 SING Y N 19 S1J N3 H1 SING N N 20 S1J N3 H2 SING N N 21 S1J C4 H3 SING N N 22 S1J C5 H4 SING N N 23 S1J C6 H5 SING N N 24 S1J C6 H6 SING N N 25 S1J C8 H7 SING N N 26 S1J C1 H8 SING N N 27 S1J C11 H9 SING N N 28 S1J C2 H10 SING N N 29 S1J C9 H11 SING N N 30 S1J N2 H12 SING N N 31 S1J O1 H13 SING N N 32 # # 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 S1J InChI InChI 1.03 "InChI=1S/C13H13N3O2/c14-11-6-10(13(17)18)3-4-12(11)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18)" S1J InChIKey InChI 1.03 MHWWFBSFFVDUPF-UHFFFAOYSA-N S1J SMILES_CANONICAL CACTVS 3.385 "Nc1cc(ccc1NCc2cccnc2)C(O)=O" S1J SMILES CACTVS 3.385 "Nc1cc(ccc1NCc2cccnc2)C(O)=O" S1J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)CNc2ccc(cc2N)C(=O)O" S1J SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)CNc2ccc(cc2N)C(=O)O" # _pdbx_chem_comp_identifier.comp_id S1J _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-azanyl-4-(pyridin-3-ylmethylamino)benzoic 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 S1J "Create component" 2020-03-03 RCSB S1J "Initial release" 2020-07-01 RCSB ##