data_9Z2 # _chem_comp.id 9Z2 _chem_comp.name "~{N}-(4-pyrimidin-2-ylphenyl)propanamide" _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 2017-08-05 _chem_comp.pdbx_modified_date 2018-08-24 _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 9Z2 _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 5OO1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 9Z2 N1 N1 N 0 1 Y N N -1.247 -10.176 27.721 -3.493 -0.986 0.277 N1 9Z2 1 9Z2 C2 C1 C 0 1 N N N 5.523 -4.112 26.931 5.989 0.957 0.520 C2 9Z2 2 9Z2 C4 C2 C 0 1 Y N N 2.819 -8.389 27.228 0.996 0.607 -0.493 C4 9Z2 3 9Z2 C5 C3 C 0 1 Y N N 1.633 -9.123 27.382 -0.359 0.838 -0.393 C5 9Z2 4 9Z2 C6 C4 C 0 1 Y N N 1.847 -6.492 28.395 0.637 -1.728 -0.020 C6 9Z2 5 9Z2 O O1 O 0 1 N N N 5.406 -7.531 26.595 3.343 1.104 0.399 O 9Z2 6 9Z2 C C5 C 0 1 N N N 5.145 -6.499 27.126 3.747 0.029 0.011 C 9Z2 7 9Z2 C1 C6 C 0 1 N N N 6.204 -5.457 27.119 5.226 -0.262 -0.002 C1 9Z2 8 9Z2 N N2 N 0 1 N N N 3.982 -6.232 27.679 2.873 -0.908 -0.409 N 9Z2 9 9Z2 C3 C7 C 0 1 Y N N 2.920 -7.068 27.741 1.499 -0.676 -0.307 C3 9Z2 10 9Z2 C7 C8 C 0 1 Y N N 0.700 -7.230 28.551 -0.719 -1.503 0.080 C7 9Z2 11 9Z2 C8 C9 C 0 1 Y N N 0.574 -8.508 28.063 -1.226 -0.217 -0.106 C8 9Z2 12 9Z2 C9 C10 C 0 1 Y N N -0.749 -9.093 28.367 -2.684 0.029 0.002 C9 9Z2 13 9Z2 N2 N3 N 0 1 Y N N -1.440 -8.495 29.389 -3.148 1.258 -0.178 N2 9Z2 14 9Z2 C12 C11 C 0 1 Y N N -2.662 -8.935 29.765 -4.443 1.511 -0.088 C12 9Z2 15 9Z2 C11 C12 C 0 1 Y N N -3.203 -10.043 29.087 -5.317 0.473 0.198 C11 9Z2 16 9Z2 C10 C13 C 0 1 Y N N -2.464 -10.652 28.049 -4.797 -0.800 0.380 C10 9Z2 17 9Z2 H1 H1 H 0 1 N N N 6.281 -3.315 26.921 5.782 1.816 -0.119 H1 9Z2 18 9Z2 H2 H2 H 0 1 N N N 4.975 -4.109 25.977 5.671 1.177 1.539 H2 9Z2 19 9Z2 H3 H3 H 0 1 N N N 4.819 -3.939 27.759 7.059 0.748 0.510 H3 9Z2 20 9Z2 H4 H4 H 0 1 N N N 3.661 -8.831 26.716 1.667 1.422 -0.720 H4 9Z2 21 9Z2 H5 H5 H 0 1 N N N 1.540 -10.125 26.990 -0.750 1.834 -0.538 H5 9Z2 22 9Z2 H6 H6 H 0 1 N N N 1.910 -5.483 28.775 1.030 -2.724 0.124 H6 9Z2 23 9Z2 H7 H7 H 0 1 N N N 6.906 -5.641 26.292 5.544 -0.481 -1.021 H7 9Z2 24 9Z2 H8 H8 H 0 1 N N N 6.750 -5.471 28.074 5.433 -1.121 0.636 H8 9Z2 25 9Z2 H9 H9 H 0 1 N N N 3.873 -5.328 28.092 3.197 -1.742 -0.782 H9 9Z2 26 9Z2 H10 H10 H 0 1 N N N -0.134 -6.790 29.077 -1.388 -2.321 0.303 H10 9Z2 27 9Z2 H11 H11 H 0 1 N N N -3.207 -8.450 30.562 -4.815 2.514 -0.236 H11 9Z2 28 9Z2 H12 H12 H 0 1 N N N -4.176 -10.425 29.358 -6.379 0.652 0.276 H12 9Z2 29 9Z2 H13 H13 H 0 1 N N N -2.874 -11.499 27.519 -5.451 -1.630 0.603 H13 9Z2 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 9Z2 O C DOUB N N 1 9Z2 C2 C1 SING N N 2 9Z2 C1 C SING N N 3 9Z2 C N SING N N 4 9Z2 C4 C5 DOUB Y N 5 9Z2 C4 C3 SING Y N 6 9Z2 C5 C8 SING Y N 7 9Z2 N C3 SING N N 8 9Z2 N1 C10 DOUB Y N 9 9Z2 N1 C9 SING Y N 10 9Z2 C3 C6 DOUB Y N 11 9Z2 C10 C11 SING Y N 12 9Z2 C8 C9 SING N N 13 9Z2 C8 C7 DOUB Y N 14 9Z2 C9 N2 DOUB Y N 15 9Z2 C6 C7 SING Y N 16 9Z2 C11 C12 DOUB Y N 17 9Z2 N2 C12 SING Y N 18 9Z2 C2 H1 SING N N 19 9Z2 C2 H2 SING N N 20 9Z2 C2 H3 SING N N 21 9Z2 C4 H4 SING N N 22 9Z2 C5 H5 SING N N 23 9Z2 C6 H6 SING N N 24 9Z2 C1 H7 SING N N 25 9Z2 C1 H8 SING N N 26 9Z2 N H9 SING N N 27 9Z2 C7 H10 SING N N 28 9Z2 C12 H11 SING N N 29 9Z2 C11 H12 SING N N 30 9Z2 C10 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 9Z2 InChI InChI 1.03 "InChI=1S/C13H13N3O/c1-2-12(17)16-11-6-4-10(5-7-11)13-14-8-3-9-15-13/h3-9H,2H2,1H3,(H,16,17)" 9Z2 InChIKey InChI 1.03 AYWSBVNLDJWGBC-UHFFFAOYSA-N 9Z2 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1ccc(cc1)c2ncccn2" 9Z2 SMILES CACTVS 3.385 "CCC(=O)Nc1ccc(cc1)c2ncccn2" 9Z2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1ccc(cc1)c2ncccn2" 9Z2 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1ccc(cc1)c2ncccn2" # 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 9Z2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-pyrimidin-2-ylphenyl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9Z2 "Create component" 2017-08-05 EBI 9Z2 "Initial release" 2018-08-29 RCSB #