data_UGM # _chem_comp.id UGM _chem_comp.name "2-(5-cyanopyridin-3-yl)-N-(pyridin-3-yl)acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H10 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-18 _chem_comp.pdbx_modified_date 2020-05-22 _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 238.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UGM _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 5RGW _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 UGM N1 N1 N 0 1 N N N 14.398 -1.975 20.469 5.191 2.545 -0.191 N1 UGM 1 UGM N3 N2 N 0 1 Y N N 6.781 0.624 17.639 -5.102 0.930 0.259 N3 UGM 2 UGM C4 C1 C 0 1 Y N N 13.208 -0.102 23.217 4.059 -0.682 -0.895 C4 UGM 3 UGM C5 C2 C 0 1 Y N N 12.769 -0.901 22.160 3.720 0.440 -0.136 C5 UGM 4 UGM C6 C3 C 0 1 N N N 13.692 -1.496 21.227 4.541 1.614 -0.167 C6 UGM 5 UGM C7 C4 C 0 1 Y N N 11.401 -1.109 22.020 2.565 0.399 0.654 C7 UGM 6 UGM C8 C5 C 0 1 Y N N 6.625 0.188 20.003 -2.967 -0.042 0.433 C8 UGM 7 UGM C10 C6 C 0 1 Y N N 4.840 1.307 18.869 -4.117 -0.008 -1.657 C10 UGM 8 UGM N N3 N 0 1 Y N N 12.378 0.473 24.095 3.304 -1.761 -0.867 N UGM 9 UGM C3 C7 C 0 1 Y N N 11.063 0.258 23.931 2.213 -1.829 -0.128 C3 UGM 10 UGM C2 C8 C 0 1 Y N N 10.519 -0.517 22.918 1.807 -0.759 0.647 C2 UGM 11 UGM C1 C9 C 0 1 N N N 9.025 -0.666 22.758 0.555 -0.854 1.481 C1 UGM 12 UGM C C10 C 0 1 N N N 8.562 0.117 21.545 -0.624 -0.380 0.672 C UGM 13 UGM O O1 O 0 1 N N N 9.321 0.870 20.936 -0.464 -0.002 -0.470 O UGM 14 UGM N2 N4 N 0 1 N N N 7.255 -0.025 21.247 -1.857 -0.376 1.216 N2 UGM 15 UGM C12 C11 C 0 1 Y N N 7.289 0.134 18.776 -4.055 0.613 0.995 C12 UGM 16 UGM C11 C12 C 0 1 Y N N 5.578 1.206 17.703 -5.161 0.643 -1.026 C11 UGM 17 UGM C9 C13 C 0 1 Y N N 5.365 0.771 20.030 -2.997 -0.360 -0.923 C9 UGM 18 UGM H1 H1 H 0 1 N N N 14.270 0.060 23.332 4.944 -0.664 -1.513 H1 UGM 19 UGM H2 H2 H 0 1 N N N 11.025 -1.727 21.218 2.274 1.249 1.254 H2 UGM 20 UGM H3 H3 H 0 1 N N N 3.876 1.793 18.872 -4.174 -0.238 -2.711 H3 UGM 21 UGM H4 H4 H 0 1 N N N 10.385 0.719 24.634 1.623 -2.734 -0.135 H4 UGM 22 UGM H5 H5 H 0 1 N N N 8.521 -0.281 23.656 0.397 -1.890 1.782 H5 UGM 23 UGM H6 H6 H 0 1 N N N 8.775 -1.729 22.624 0.661 -0.230 2.368 H6 UGM 24 UGM H7 H7 H 0 1 N N N 6.661 -0.316 21.997 -1.975 -0.605 2.151 H7 UGM 25 UGM H8 H8 H 0 1 N N N 8.265 -0.328 18.743 -4.043 0.865 2.045 H8 UGM 26 UGM H9 H9 H 0 1 N N N 5.161 1.619 16.796 -6.037 0.920 -1.594 H9 UGM 27 UGM H10 H10 H 0 1 N N N 4.800 0.805 20.950 -2.166 -0.868 -1.390 H10 UGM 28 # # 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 UGM N3 C11 DOUB Y N 1 UGM N3 C12 SING Y N 2 UGM C11 C10 SING Y N 3 UGM C12 C8 DOUB Y N 4 UGM C10 C9 DOUB Y N 5 UGM C8 C9 SING Y N 6 UGM C8 N2 SING N N 7 UGM N1 C6 TRIP N N 8 UGM O C DOUB N N 9 UGM C6 C5 SING N N 10 UGM N2 C SING N N 11 UGM C C1 SING N N 12 UGM C7 C5 DOUB Y N 13 UGM C7 C2 SING Y N 14 UGM C5 C4 SING Y N 15 UGM C1 C2 SING N N 16 UGM C2 C3 DOUB Y N 17 UGM C4 N DOUB Y N 18 UGM C3 N SING Y N 19 UGM C4 H1 SING N N 20 UGM C7 H2 SING N N 21 UGM C10 H3 SING N N 22 UGM C3 H4 SING N N 23 UGM C1 H5 SING N N 24 UGM C1 H6 SING N N 25 UGM N2 H7 SING N N 26 UGM C12 H8 SING N N 27 UGM C11 H9 SING N N 28 UGM C9 H10 SING N N 29 # # 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 UGM SMILES ACDLabs 12.01 "N#Cc1cncc(c1)CC(=O)Nc2cccnc2" UGM InChI InChI 1.03 "InChI=1S/C13H10N4O/c14-6-11-4-10(7-16-8-11)5-13(18)17-12-2-1-3-15-9-12/h1-4,7-9H,5H2,(H,17,18)" UGM InChIKey InChI 1.03 DQOFNGNCBXHENB-UHFFFAOYSA-N UGM SMILES_CANONICAL CACTVS 3.385 "O=C(Cc1cncc(c1)C#N)Nc2cccnc2" UGM SMILES CACTVS 3.385 "O=C(Cc1cncc(c1)C#N)Nc2cccnc2" UGM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)NC(=O)Cc2cc(cnc2)C#N" UGM SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cnc1)NC(=O)Cc2cc(cnc2)C#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 UGM "SYSTEMATIC NAME" ACDLabs 12.01 "2-(5-cyanopyridin-3-yl)-N-(pyridin-3-yl)acetamide" UGM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(5-cyanopyridin-3-yl)-~{N}-pyridin-3-yl-ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UGM "Create component" 2020-05-18 RCSB UGM "Initial release" 2020-05-27 RCSB ##