data_4FD # _chem_comp.id 4FD _chem_comp.name "6-(benzylamino)pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-16 _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 227.262 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4FD _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 4YPW _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 4FD N1 N1 N 0 1 N N N -21.943 42.890 -6.278 5.508 -1.035 -0.012 N1 4FD 1 4FD C4 C1 C 0 1 Y N N -20.938 41.107 -7.442 3.292 -0.002 0.004 C4 4FD 2 4FD C5 C2 C 0 1 Y N N -21.086 40.127 -8.390 2.507 1.161 0.009 C5 4FD 3 4FD C6 C3 C 0 1 Y N N -19.942 39.701 -9.022 1.144 1.030 0.007 C6 4FD 4 4FD C7 C4 C 0 1 Y N N -18.727 40.259 -8.690 0.580 -0.244 0.001 C7 4FD 5 4FD C10 C5 C 0 1 Y N N -18.172 40.116 -11.643 -3.099 0.390 0.002 C10 4FD 6 4FD C13 C6 C 0 1 Y N N -18.433 41.988 -13.637 -5.754 -0.381 -0.004 C13 4FD 7 4FD C15 C7 C 0 1 Y N N -17.159 41.012 -11.881 -3.763 0.192 1.197 C15 4FD 8 4FD C17 C8 C 0 1 Y N N -19.698 41.619 -7.158 2.658 -1.246 -0.003 C17 4FD 9 4FD C12 C9 C 0 1 Y N N -19.447 41.093 -13.399 -5.091 -0.176 -1.199 C12 4FD 10 4FD C14 C10 C 0 1 Y N N -17.288 41.949 -12.878 -5.091 -0.194 1.195 C14 4FD 11 4FD C11 C11 C 0 1 Y N N -19.317 40.157 -12.402 -3.764 0.209 -1.197 C11 4FD 12 4FD C2 C12 C 0 1 N N N -22.107 41.608 -6.728 4.764 0.089 -0.001 C2 4FD 13 4FD C9 C13 C 0 1 N N N -18.026 39.109 -10.562 -1.652 0.810 0.004 C9 4FD 14 4FD N16 N2 N 0 1 Y N N -18.583 41.213 -7.765 1.345 -1.328 -0.004 N16 4FD 15 4FD N8 N3 N 0 1 N N N -17.593 39.789 -9.361 -0.798 -0.380 -0.001 N8 4FD 16 4FD O3 O1 O 0 1 N N N -23.090 40.896 -6.586 5.306 1.177 0.004 O3 4FD 17 4FD H1 H1 H 0 1 N N N -22.678 43.340 -5.772 5.076 -1.903 -0.016 H1 4FD 18 4FD H2 H2 H 0 1 N N N -21.088 43.377 -6.456 6.476 -0.975 -0.019 H2 4FD 19 4FD H3 H3 H 0 1 N N N -22.054 39.711 -8.628 2.968 2.138 0.014 H3 4FD 20 4FD H4 H4 H 0 1 N N N -19.996 38.931 -9.777 0.513 1.906 0.012 H4 4FD 21 4FD H5 H5 H 0 1 N N N -18.535 42.723 -14.421 -6.791 -0.682 -0.006 H5 4FD 22 4FD H6 H6 H 0 1 N N N -16.260 40.980 -11.284 -3.245 0.338 2.134 H6 4FD 23 4FD H7 H7 H 0 1 N N N -19.621 42.389 -6.405 3.251 -2.149 -0.012 H7 4FD 24 4FD H8 H8 H 0 1 N N N -20.347 41.125 -13.996 -5.609 -0.322 -2.136 H8 4FD 25 4FD H9 H9 H 0 1 N N N -16.491 42.653 -13.065 -5.610 -0.349 2.129 H9 4FD 26 4FD H10 H10 H 0 1 N N N -20.115 39.453 -12.215 -3.246 0.369 -2.131 H10 4FD 27 4FD H11 H11 H 0 1 N N N -18.992 38.615 -10.382 -1.445 1.409 -0.882 H11 4FD 28 4FD H12 H12 H 0 1 N N N -17.278 38.357 -10.853 -1.446 1.401 0.897 H12 4FD 29 4FD H13 H13 H 0 1 N N N -17.092 39.153 -8.774 -1.198 -1.264 -0.005 H13 4FD 30 # 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 4FD C13 C12 DOUB Y N 1 4FD C13 C14 SING Y N 2 4FD C12 C11 SING Y N 3 4FD C14 C15 DOUB Y N 4 4FD C11 C10 DOUB Y N 5 4FD C15 C10 SING Y N 6 4FD C10 C9 SING N N 7 4FD C9 N8 SING N N 8 4FD N8 C7 SING N N 9 4FD C6 C7 DOUB Y N 10 4FD C6 C5 SING Y N 11 4FD C7 N16 SING Y N 12 4FD C5 C4 DOUB Y N 13 4FD N16 C17 DOUB Y N 14 4FD C4 C17 SING Y N 15 4FD C4 C2 SING N N 16 4FD C2 O3 DOUB N N 17 4FD C2 N1 SING N N 18 4FD N1 H1 SING N N 19 4FD N1 H2 SING N N 20 4FD C5 H3 SING N N 21 4FD C6 H4 SING N N 22 4FD C13 H5 SING N N 23 4FD C15 H6 SING N N 24 4FD C17 H7 SING N N 25 4FD C12 H8 SING N N 26 4FD C14 H9 SING N N 27 4FD C11 H10 SING N N 28 4FD C9 H11 SING N N 29 4FD C9 H12 SING N N 30 4FD N8 H13 SING N N 31 # 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 4FD SMILES ACDLabs 12.01 "NC(c1cnc(cc1)NCc2ccccc2)=O" 4FD InChI InChI 1.03 "InChI=1S/C13H13N3O/c14-13(17)11-6-7-12(16-9-11)15-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,14,17)(H,15,16)" 4FD InChIKey InChI 1.03 JLARFNBDECTDMW-UHFFFAOYSA-N 4FD SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(NCc2ccccc2)nc1" 4FD SMILES CACTVS 3.385 "NC(=O)c1ccc(NCc2ccccc2)nc1" 4FD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CNc2ccc(cn2)C(=O)N" 4FD SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)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 4FD "SYSTEMATIC NAME" ACDLabs 12.01 "6-(benzylamino)pyridine-3-carboxamide" 4FD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[(phenylmethyl)amino]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 4FD "Create component" 2015-03-16 RCSB 4FD "Initial release" 2016-03-16 RCSB #