data_UH1 # _chem_comp.id UH1 _chem_comp.name "2-(3-cyanophenyl)-N-(pyridin-3-yl)acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H11 N3 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 237.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UH1 _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 5RGZ _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 UH1 N1 N1 N 0 1 N N N 7.438 -0.403 21.059 1.861 0.846 0.954 N1 UH1 1 UH1 C4 C1 C 0 1 Y N N 12.460 0.421 24.205 -3.405 1.513 -1.353 C4 UH1 2 UH1 C5 C2 C 0 1 Y N N 13.332 -0.158 23.299 -4.133 0.385 -1.037 C5 UH1 3 UH1 C6 C3 C 0 1 Y N N 12.827 -0.896 22.231 -3.703 -0.454 -0.007 C6 UH1 4 UH1 C7 C4 C 0 1 N N N 13.721 -1.457 21.250 -4.454 -1.627 0.327 C7 UH1 5 UH1 C8 C5 C 0 1 Y N N 11.451 -1.060 22.083 -2.537 -0.144 0.697 C8 UH1 6 UH1 C10 C6 C 0 1 Y N N 5.541 0.839 20.168 2.771 -1.102 -0.165 C10 UH1 7 UH1 C13 C7 C 0 1 Y N N 7.182 -0.015 18.664 4.207 0.742 0.368 C13 UH1 8 UH1 N N2 N 0 1 N N N 14.455 -1.896 20.493 -5.050 -2.557 0.592 N UH1 9 UH1 C3 C8 C 0 1 Y N N 11.092 0.264 24.050 -2.247 1.811 -0.656 C3 UH1 10 UH1 C2 C9 C 0 1 Y N N 10.574 -0.474 22.991 -1.819 0.987 0.370 C2 UH1 11 UH1 C1 C10 C 0 1 N N N 9.082 -0.618 22.805 -0.560 1.324 1.128 C1 UH1 12 UH1 C C11 C 0 1 N N N 8.592 0.089 21.556 0.622 0.682 0.449 C UH1 13 UH1 O O1 O 0 1 N N N 9.197 1.039 21.060 0.459 0.016 -0.552 O UH1 14 UH1 C9 C12 C 0 1 Y N N 6.706 0.108 19.969 2.944 0.165 0.388 C9 UH1 15 UH1 N2 N3 N 0 1 Y N N 6.590 0.551 17.606 5.229 0.104 -0.166 N2 UH1 16 UH1 C12 C13 C 0 1 Y N N 5.475 1.257 17.828 5.100 -1.098 -0.692 C12 UH1 17 UH1 C11 C14 C 0 1 Y N N 4.915 1.427 19.083 3.874 -1.738 -0.710 C11 UH1 18 UH1 H1 H1 H 0 1 N N N 7.064 -1.213 21.510 2.002 1.441 1.708 H1 UH1 19 UH1 H2 H2 H 0 1 N N N 12.846 0.996 25.034 -3.736 2.162 -2.150 H2 UH1 20 UH1 H3 H3 H 0 1 N N N 14.399 -0.038 23.420 -5.034 0.151 -1.585 H3 UH1 21 UH1 H4 H4 H 0 1 N N N 11.064 -1.644 21.261 -2.200 -0.788 1.495 H4 UH1 22 UH1 H5 H5 H 0 1 N N N 5.128 0.947 21.160 1.802 -1.578 -0.165 H5 UH1 23 UH1 H6 H6 H 0 1 N N N 8.076 -0.598 18.499 4.352 1.724 0.794 H6 UH1 24 UH1 H7 H7 H 0 1 N N N 10.419 0.721 24.761 -1.679 2.693 -0.910 H7 UH1 25 UH1 H8 H8 H 0 1 N N N 8.572 -0.187 23.679 -0.426 2.405 1.147 H8 UH1 26 UH1 H9 H9 H 0 1 N N N 8.836 -1.687 22.727 -0.640 0.950 2.149 H9 UH1 27 UH1 H10 H10 H 0 1 N N N 4.986 1.719 16.983 5.962 -1.588 -1.120 H10 UH1 28 UH1 H11 H11 H 0 1 N N N 4.012 2.005 19.212 3.778 -2.722 -1.143 H11 UH1 29 # # 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 UH1 N2 C12 DOUB Y N 1 UH1 N2 C13 SING Y N 2 UH1 C12 C11 SING Y N 3 UH1 C13 C9 DOUB Y N 4 UH1 C11 C10 DOUB Y N 5 UH1 C9 C10 SING Y N 6 UH1 C9 N1 SING N N 7 UH1 N C7 TRIP N N 8 UH1 N1 C SING N N 9 UH1 O C DOUB N N 10 UH1 C7 C6 SING N N 11 UH1 C C1 SING N N 12 UH1 C8 C6 DOUB Y N 13 UH1 C8 C2 SING Y N 14 UH1 C6 C5 SING Y N 15 UH1 C1 C2 SING N N 16 UH1 C2 C3 DOUB Y N 17 UH1 C5 C4 DOUB Y N 18 UH1 C3 C4 SING Y N 19 UH1 N1 H1 SING N N 20 UH1 C4 H2 SING N N 21 UH1 C5 H3 SING N N 22 UH1 C8 H4 SING N N 23 UH1 C10 H5 SING N N 24 UH1 C13 H6 SING N N 25 UH1 C3 H7 SING N N 26 UH1 C1 H8 SING N N 27 UH1 C1 H9 SING N N 28 UH1 C12 H10 SING N N 29 UH1 C11 H11 SING N N 30 # # 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 UH1 SMILES ACDLabs 12.01 "N(C(Cc1cc(ccc1)C#N)=O)c2cccnc2" UH1 InChI InChI 1.03 "InChI=1S/C14H11N3O/c15-9-12-4-1-3-11(7-12)8-14(18)17-13-5-2-6-16-10-13/h1-7,10H,8H2,(H,17,18)" UH1 InChIKey InChI 1.03 DSTLUTUEFNLBST-UHFFFAOYSA-N UH1 SMILES_CANONICAL CACTVS 3.385 "O=C(Cc1cccc(c1)C#N)Nc2cccnc2" UH1 SMILES CACTVS 3.385 "O=C(Cc1cccc(c1)C#N)Nc2cccnc2" UH1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C#N)CC(=O)Nc2cccnc2" UH1 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C#N)CC(=O)Nc2cccnc2" # # 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 UH1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3-cyanophenyl)-N-(pyridin-3-yl)acetamide" UH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-cyanophenyl)-~{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 UH1 "Create component" 2020-05-18 RCSB UH1 "Initial release" 2020-05-27 RCSB ##