data_4G3 # _chem_comp.id 4G3 _chem_comp.name "6-[(3-hydroxybenzyl)amino]pyridine-3-carboxamide" _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 2015-03-17 _chem_comp.pdbx_modified_date 2016-03-11 _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 4G3 _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 4YQ4 _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 4G3 C8 C1 C 0 1 Y N N -19.633 41.217 -13.610 4.625 1.352 -0.918 C8 4G3 1 4G3 C2 C2 C 0 1 Y N N -21.137 40.519 -8.521 -2.902 0.572 1.009 C2 4G3 2 4G3 C7 C3 C 0 1 Y N N -19.218 40.276 -12.657 3.296 1.468 -0.555 C7 4G3 3 4G3 C9 C4 C 0 1 Y N N -18.914 42.387 -13.816 5.360 0.256 -0.510 C9 4G3 4 4G3 C3 C5 C 0 1 Y N N -20.047 40.103 -9.271 -1.540 0.580 0.867 C3 4G3 5 4G3 C11 C6 C 0 1 Y N N -17.304 41.644 -12.102 3.434 -0.603 0.639 C11 4G3 6 4G3 C12 C7 C 0 1 Y N N -19.669 41.851 -7.139 -3.032 -0.632 -1.077 C12 4G3 7 4G3 C1 C8 C 0 1 Y N N -20.955 41.405 -7.454 -3.675 -0.051 0.018 C1 4G3 8 4G3 C6 C9 C 0 1 Y N N -18.062 40.503 -11.900 2.701 0.492 0.223 C6 4G3 9 4G3 C10 C10 C 0 1 Y N N -17.758 42.588 -13.065 4.764 -0.728 0.266 C10 4G3 10 4G3 C4 C11 C 0 1 Y N N -18.779 40.596 -8.875 -0.966 -0.025 -0.249 C4 4G3 11 4G3 C C12 C 0 1 N N N -22.120 41.870 -6.697 -5.145 -0.091 0.130 C 4G3 12 4G3 C5 C13 C 0 1 N N N -17.656 39.546 -10.795 1.253 0.623 0.617 C5 4G3 13 4G3 N2 N1 N 0 1 Y N N -18.584 41.467 -7.805 -1.719 -0.607 -1.173 N2 4G3 14 4G3 N N2 N 0 1 N N N -21.993 43.103 -6.075 -5.878 -0.692 -0.828 N 4G3 15 4G3 N1 N3 N 0 1 N N N -17.637 40.313 -9.539 0.411 -0.018 -0.396 N1 4G3 16 4G3 O O1 O 0 1 N N N -23.176 41.231 -6.620 -5.696 0.417 1.087 O 4G3 17 4G3 O1 O2 O 0 1 N N N -17.010 43.705 -13.181 5.486 -1.807 0.669 O1 4G3 18 4G3 H1 H1 H 0 1 N N N -20.524 41.029 -14.191 5.088 2.115 -1.526 H1 4G3 19 4G3 H2 H2 H 0 1 N N N -22.126 40.159 -8.761 -3.370 1.030 1.868 H2 4G3 20 4G3 H3 H3 H 0 1 N N N -19.792 39.373 -12.506 2.722 2.323 -0.879 H3 4G3 21 4G3 H4 H4 H 0 1 N N N -19.242 43.120 -14.538 6.398 0.165 -0.794 H4 4G3 22 4G3 H5 H5 H 0 1 N N N -20.159 39.437 -10.114 -0.917 1.051 1.613 H5 4G3 23 4G3 H6 H6 H 0 1 N N N -16.394 41.813 -11.545 2.969 -1.365 1.247 H6 4G3 24 4G3 H7 H7 H 0 1 N N N -19.551 42.540 -6.316 -3.616 -1.115 -1.847 H7 4G3 25 4G3 H8 H8 H 0 1 N N N -18.383 38.723 -10.723 1.094 0.138 1.581 H8 4G3 26 4G3 H9 H9 H 0 1 N N N -16.657 39.135 -11.001 0.991 1.678 0.694 H9 4G3 27 4G3 H10 H10 H 0 1 N N N -22.760 43.484 -5.558 -5.439 -1.098 -1.592 H10 4G3 28 4G3 H11 H11 H 0 1 N N N -21.135 43.612 -6.144 -6.845 -0.719 -0.755 H11 4G3 29 4G3 H12 H12 H 0 1 N N N -17.059 39.802 -8.903 0.818 -0.437 -1.171 H12 4G3 30 4G3 H13 H13 H 0 1 N N N -16.269 43.653 -12.589 5.933 -1.686 1.518 H13 4G3 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 4G3 C9 C8 DOUB Y N 1 4G3 C9 C10 SING Y N 2 4G3 C8 C7 SING Y N 3 4G3 O1 C10 SING N N 4 4G3 C10 C11 DOUB Y N 5 4G3 C7 C6 DOUB Y N 6 4G3 C11 C6 SING Y N 7 4G3 C6 C5 SING N N 8 4G3 C5 N1 SING N N 9 4G3 N1 C4 SING N N 10 4G3 C3 C4 DOUB Y N 11 4G3 C3 C2 SING Y N 12 4G3 C4 N2 SING Y N 13 4G3 C2 C1 DOUB Y N 14 4G3 N2 C12 DOUB Y N 15 4G3 C1 C12 SING Y N 16 4G3 C1 C SING N N 17 4G3 C O DOUB N N 18 4G3 C N SING N N 19 4G3 C8 H1 SING N N 20 4G3 C2 H2 SING N N 21 4G3 C7 H3 SING N N 22 4G3 C9 H4 SING N N 23 4G3 C3 H5 SING N N 24 4G3 C11 H6 SING N N 25 4G3 C12 H7 SING N N 26 4G3 C5 H8 SING N N 27 4G3 C5 H9 SING N N 28 4G3 N H10 SING N N 29 4G3 N H11 SING N N 30 4G3 N1 H12 SING N N 31 4G3 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 4G3 SMILES ACDLabs 12.01 "c1cc(cc(c1)O)CNc2ccc(cn2)C(=O)N" 4G3 InChI InChI 1.03 "InChI=1S/C13H13N3O2/c14-13(18)10-4-5-12(16-8-10)15-7-9-2-1-3-11(17)6-9/h1-6,8,17H,7H2,(H2,14,18)(H,15,16)" 4G3 InChIKey InChI 1.03 WNJXCRUMIMMAQO-UHFFFAOYSA-N 4G3 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(NCc2cccc(O)c2)nc1" 4G3 SMILES CACTVS 3.385 "NC(=O)c1ccc(NCc2cccc(O)c2)nc1" 4G3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)O)CNc2ccc(cn2)C(=O)N" 4G3 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cc(c1)O)CNc2ccc(cn2)C(=O)N" # 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 4G3 "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(3-hydroxybenzyl)amino]pyridine-3-carboxamide" 4G3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[(3-hydroxyphenyl)methylamino]pyridine-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4G3 "Create component" 2015-03-17 RCSB 4G3 "Initial release" 2016-03-16 RCSB #