data_UH7 # _chem_comp.id UH7 _chem_comp.name "2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 Cl N2 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 260.719 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UH7 _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 5RH2 _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 UH7 N1 N1 N 0 1 N N N 7.934 -0.610 20.709 1.826 0.396 1.020 N1 UH7 1 UH7 C4 C1 C 0 1 Y N N 7.705 -0.050 18.349 2.798 -1.061 -0.651 C4 UH7 2 UH7 C5 C2 C 0 1 Y N N 7.237 0.022 19.660 2.895 0.040 0.190 C5 UH7 3 UH7 C6 C3 C 0 1 N N N 9.116 -0.198 21.206 0.569 0.037 0.691 C6 UH7 4 UH7 C7 C4 C 0 1 N N N 9.612 -0.997 22.396 -0.566 0.308 1.645 C7 UH7 5 UH7 C8 C5 C 0 1 Y N N 11.094 -0.798 22.599 -1.856 -0.185 1.043 C8 UH7 6 UH7 C10 C6 C 0 1 Y N N 12.916 0.363 23.672 -3.462 -1.934 0.729 C10 UH7 7 UH7 C13 C7 C 0 1 Y N N 12.002 -1.377 21.714 -2.617 0.656 0.254 C13 UH7 8 UH7 CL CL1 CL 0 0 N N N 14.477 -1.866 20.755 -4.758 1.260 -1.289 CL UH7 9 UH7 C12 C8 C 0 1 Y N N 13.348 -1.074 21.821 -3.802 0.203 -0.298 C12 UH7 10 UH7 C11 C9 C 0 1 Y N N 13.818 -0.188 22.771 -4.224 -1.093 -0.060 C11 UH7 11 UH7 C9 C10 C 0 1 Y N N 11.569 0.049 23.592 -2.276 -1.482 1.276 C9 UH7 12 UH7 O O1 O 0 1 N N N 9.738 0.762 20.761 0.352 -0.503 -0.373 O UH7 13 UH7 C1 C11 C 0 1 Y N N 6.111 0.818 19.940 4.072 0.785 0.195 C1 UH7 14 UH7 C C12 C 0 1 N N N 5.529 0.926 21.325 4.221 1.987 1.092 C UH7 15 UH7 N N2 N 0 1 Y N N 7.149 0.623 17.336 3.805 -1.402 -1.431 N UH7 16 UH7 C3 C13 C 0 1 Y N N 6.083 1.384 17.613 4.934 -0.721 -1.446 C3 UH7 17 UH7 C2 C14 C 0 1 Y N N 5.541 1.510 18.876 5.102 0.393 -0.645 C2 UH7 18 UH7 H1 H1 H 0 1 N N N 7.520 -1.425 21.115 1.990 0.897 1.834 H1 UH7 19 UH7 H2 H2 H 0 1 N N N 8.558 -0.680 18.141 1.891 -1.646 -0.663 H2 UH7 20 UH7 H3 H3 H 0 1 N N N 9.077 -0.667 23.299 -0.381 -0.211 2.586 H3 UH7 21 UH7 H4 H4 H 0 1 N N N 9.413 -2.065 22.221 -0.637 1.380 1.829 H4 UH7 22 UH7 H5 H5 H 0 1 N N N 13.266 1.039 24.438 -3.792 -2.945 0.915 H5 UH7 23 UH7 H6 H6 H 0 1 N N N 11.657 -2.058 20.950 -2.287 1.668 0.069 H6 UH7 24 UH7 H7 H7 H 0 1 N N N 14.866 0.071 22.812 -5.149 -1.447 -0.491 H7 UH7 25 UH7 H8 H8 H 0 1 N N N 10.880 0.468 24.310 -1.679 -2.141 1.889 H8 UH7 26 UH7 H9 H9 H 0 1 N N N 4.769 0.144 21.466 4.635 1.675 2.051 H9 UH7 27 UH7 H10 H10 H 0 1 N N N 6.329 0.798 22.070 4.892 2.708 0.624 H10 UH7 28 UH7 H11 H11 H 0 1 N N N 5.065 1.915 21.451 3.246 2.446 1.248 H11 UH7 29 UH7 H12 H12 H 0 1 N N N 5.622 1.930 16.803 5.735 -1.033 -2.099 H12 UH7 30 UH7 H13 H13 H 0 1 N N N 4.680 2.142 19.037 6.030 0.945 -0.664 H13 UH7 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 UH7 N C3 DOUB Y N 1 UH7 N C4 SING Y N 2 UH7 C3 C2 SING Y N 3 UH7 C4 C5 DOUB Y N 4 UH7 C2 C1 DOUB Y N 5 UH7 C5 C1 SING Y N 6 UH7 C5 N1 SING N N 7 UH7 C1 C SING N N 8 UH7 N1 C6 SING N N 9 UH7 CL C12 SING N N 10 UH7 O C6 DOUB N N 11 UH7 C6 C7 SING N N 12 UH7 C13 C12 DOUB Y N 13 UH7 C13 C8 SING Y N 14 UH7 C12 C11 SING Y N 15 UH7 C7 C8 SING N N 16 UH7 C8 C9 DOUB Y N 17 UH7 C11 C10 DOUB Y N 18 UH7 C9 C10 SING Y N 19 UH7 N1 H1 SING N N 20 UH7 C4 H2 SING N N 21 UH7 C7 H3 SING N N 22 UH7 C7 H4 SING N N 23 UH7 C10 H5 SING N N 24 UH7 C13 H6 SING N N 25 UH7 C11 H7 SING N N 26 UH7 C9 H8 SING N N 27 UH7 C H9 SING N N 28 UH7 C H10 SING N N 29 UH7 C H11 SING N N 30 UH7 C3 H12 SING N N 31 UH7 C2 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 UH7 SMILES ACDLabs 12.01 "N(C(Cc1cccc(c1)Cl)=O)c2cnccc2C" UH7 InChI InChI 1.03 "InChI=1S/C14H13ClN2O/c1-10-5-6-16-9-13(10)17-14(18)8-11-3-2-4-12(15)7-11/h2-7,9H,8H2,1H3,(H,17,18)" UH7 InChIKey InChI 1.03 ZROFBWFSOGSOQG-UHFFFAOYSA-N UH7 SMILES_CANONICAL CACTVS 3.385 "Cc1ccncc1NC(=O)Cc2cccc(Cl)c2" UH7 SMILES CACTVS 3.385 "Cc1ccncc1NC(=O)Cc2cccc(Cl)c2" UH7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)Cc2cccc(c2)Cl" UH7 SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccncc1NC(=O)Cc2cccc(c2)Cl" # # 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 UH7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide" UH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(3-chlorophenyl)-~{N}-(4-methylpyridin-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 UH7 "Create component" 2020-05-18 RCSB UH7 "Initial release" 2020-05-27 RCSB ##