data_4GM # _chem_comp.id 4GM _chem_comp.name "6-[(2-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 4GM _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 4YQB _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 4GM C8 C1 C 0 1 Y N N -17.501 42.913 -12.597 4.909 1.245 0.820 C8 4GM 1 4GM C9 C2 C 0 1 Y N N -18.528 42.796 -13.529 5.554 0.067 0.493 C9 4GM 2 4GM C2 C3 C 0 1 Y N N -21.174 40.695 -8.427 -2.707 0.714 -0.922 C2 4GM 3 4GM C7 C4 C 0 1 Y N N -17.212 41.864 -11.733 3.581 1.426 0.479 C7 4GM 4 4GM C10 C5 C 0 1 Y N N -19.272 41.630 -13.615 4.873 -0.933 -0.174 C10 4GM 5 4GM C3 C6 C 0 1 Y N N -20.070 40.246 -9.143 -1.345 0.678 -0.791 C3 4GM 6 4GM C12 C7 C 0 1 Y N N -19.711 42.079 -7.127 -2.855 -0.656 1.058 C12 4GM 7 4GM C1 C8 C 0 1 Y N N -21.008 41.623 -7.399 -3.489 0.035 0.024 C1 4GM 8 4GM C6 C9 C 0 1 Y N N -17.950 40.688 -11.789 2.897 0.431 -0.192 C6 4GM 9 4GM C11 C10 C 0 1 Y N N -18.972 40.578 -12.750 3.541 -0.754 -0.516 C11 4GM 10 4GM C4 C11 C 0 1 Y N N -18.782 40.734 -8.806 -0.779 -0.027 0.270 C4 4GM 11 4GM C C12 C 0 1 N N N -22.173 42.054 -6.621 -4.962 0.051 -0.071 C 4GM 12 4GM C5 C13 C 0 1 N N N -17.692 39.623 -10.764 1.450 0.629 -0.563 C5 4GM 13 4GM N2 N1 N 0 1 Y N N -18.605 41.668 -7.784 -1.541 -0.661 1.151 N2 4GM 14 4GM N N2 N 0 1 N N N -22.081 43.261 -5.934 -5.703 -0.605 0.843 N 4GM 15 4GM N1 N3 N 0 1 N N N -17.626 40.410 -9.506 0.598 -0.067 0.405 N1 4GM 16 4GM O O1 O 0 1 N N N -23.205 41.375 -6.536 -5.506 0.655 -0.975 O 4GM 17 4GM O1 O2 O 0 1 N N N -19.630 39.400 -12.793 2.869 -1.736 -1.172 O1 4GM 18 4GM H1 H1 H 0 1 N N N -16.925 43.825 -12.545 5.442 2.024 1.345 H1 4GM 19 4GM H2 H2 H 0 1 N N N -18.747 43.621 -14.191 6.591 -0.072 0.760 H2 4GM 20 4GM H3 H3 H 0 1 N N N -22.160 40.325 -8.667 -3.170 1.257 -1.733 H3 4GM 21 4GM H4 H4 H 0 1 N N N -16.411 41.963 -11.015 3.078 2.346 0.739 H4 4GM 22 4GM H5 H5 H 0 1 N N N -20.069 41.538 -14.338 5.378 -1.853 -0.428 H5 4GM 23 4GM H6 H6 H 0 1 N N N -20.192 39.534 -9.946 -0.715 1.190 -1.503 H6 4GM 24 4GM H7 H7 H 0 1 N N N -19.588 42.808 -6.339 -3.445 -1.182 1.793 H7 4GM 25 4GM H8 H8 H 0 1 N N N -18.512 38.891 -10.734 1.215 1.694 -0.554 H8 4GM 26 4GM H9 H9 H 0 1 N N N -16.743 39.103 -10.959 1.271 0.226 -1.560 H9 4GM 27 4GM H10 H10 H 0 1 N N N -22.847 43.577 -5.374 -5.269 -1.087 1.564 H10 4GM 28 4GM H11 H11 H 0 1 N N N -21.249 43.812 -6.000 -6.671 -0.594 0.780 H11 4GM 29 4GM H12 H12 H 0 1 N N N -17.047 39.892 -8.876 0.999 -0.555 1.141 H12 4GM 30 4GM H13 H13 H 0 1 N N N -19.281 38.818 -12.128 2.428 -2.369 -0.589 H13 4GM 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 4GM C10 C9 DOUB Y N 1 4GM C10 C11 SING Y N 2 4GM C9 C8 SING Y N 3 4GM O1 C11 SING N N 4 4GM C11 C6 DOUB Y N 5 4GM C8 C7 DOUB Y N 6 4GM C6 C7 SING Y N 7 4GM C6 C5 SING N N 8 4GM C5 N1 SING N N 9 4GM N1 C4 SING N N 10 4GM C3 C4 DOUB Y N 11 4GM C3 C2 SING Y N 12 4GM C4 N2 SING Y N 13 4GM C2 C1 DOUB Y N 14 4GM N2 C12 DOUB Y N 15 4GM C1 C12 SING Y N 16 4GM C1 C SING N N 17 4GM C O DOUB N N 18 4GM C N SING N N 19 4GM C8 H1 SING N N 20 4GM C9 H2 SING N N 21 4GM C2 H3 SING N N 22 4GM C7 H4 SING N N 23 4GM C10 H5 SING N N 24 4GM C3 H6 SING N N 25 4GM C12 H7 SING N N 26 4GM C5 H8 SING N N 27 4GM C5 H9 SING N N 28 4GM N H10 SING N N 29 4GM N H11 SING N N 30 4GM N1 H12 SING N N 31 4GM 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 4GM SMILES ACDLabs 12.01 "c2cc(CNc1ccc(cn1)C(=O)N)c(cc2)O" 4GM InChI InChI 1.03 "InChI=1S/C13H13N3O2/c14-13(18)10-5-6-12(16-8-10)15-7-9-3-1-2-4-11(9)17/h1-6,8,17H,7H2,(H2,14,18)(H,15,16)" 4GM InChIKey InChI 1.03 NNNVBOGULIXEBW-UHFFFAOYSA-N 4GM SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(NCc2ccccc2O)nc1" 4GM SMILES CACTVS 3.385 "NC(=O)c1ccc(NCc2ccccc2O)nc1" 4GM SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)CNc2ccc(cn2)C(=O)N)O" 4GM SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)CNc2ccc(cn2)C(=O)N)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 4GM "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(2-hydroxybenzyl)amino]pyridine-3-carboxamide" 4GM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[(2-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 4GM "Create component" 2015-03-17 RCSB 4GM "Initial release" 2016-03-16 RCSB #