data_2UQ # _chem_comp.id 2UQ _chem_comp.name "N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-08 _chem_comp.pdbx_modified_date 2014-09-05 _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 240.261 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2UQ _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 4PID _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 2UQ C1 C1 C 0 1 Y N N -24.656 50.450 39.012 1.567 0.777 0.000 C1 2UQ 1 2UQ C2 C2 C 0 1 Y N N -23.785 50.651 40.110 2.747 1.533 0.000 C2 2UQ 2 2UQ C11 C3 C 0 1 Y N N -27.095 46.431 38.393 -3.274 0.296 0.000 C11 2UQ 3 2UQ C12 C4 C 0 1 N N N -21.157 52.717 38.604 5.294 -1.078 -0.001 C12 2UQ 4 2UQ C14 C5 C 0 1 Y N N -25.915 46.074 39.123 -3.770 -0.186 1.197 C14 2UQ 5 2UQ C15 C6 C 0 1 Y N N -25.481 44.726 39.223 -4.768 -1.143 1.197 C15 2UQ 6 2UQ C16 C7 C 0 1 Y N N -26.241 43.690 38.611 -5.268 -1.619 -0.001 C16 2UQ 7 2UQ C17 C8 C 0 1 Y N N -27.425 44.012 37.876 -4.772 -1.138 -1.198 C17 2UQ 8 2UQ C18 C9 C 0 1 Y N N -27.848 45.374 37.769 -3.774 -0.180 -1.197 C18 2UQ 9 2UQ N3 N1 N 0 1 Y N N -22.609 51.375 39.973 3.908 0.907 -0.000 N3 2UQ 10 2UQ C4 C10 C 0 1 Y N N -22.321 51.870 38.708 3.968 -0.418 -0.001 C4 2UQ 11 2UQ N5 N2 N 0 1 Y N N -23.170 51.721 37.619 2.875 -1.169 -0.002 N5 2UQ 12 2UQ C6 C11 C 0 1 Y N N -24.339 51.023 37.737 1.675 -0.620 0.005 C6 2UQ 13 2UQ C7 C12 C 0 1 N N N -25.893 49.548 39.265 0.244 1.436 0.001 C7 2UQ 14 2UQ O8 O1 O 0 1 N N N -26.241 49.366 40.470 0.169 2.649 0.001 O8 2UQ 15 2UQ N9 N3 N 0 1 N N N -26.437 48.881 38.172 -0.879 0.691 0.000 N9 2UQ 16 2UQ C10 C13 C 0 1 N N N -27.568 47.925 38.269 -2.191 1.344 0.001 C10 2UQ 17 2UQ N13 N4 N 0 1 N N N -20.369 52.762 39.582 5.373 -2.366 -0.002 N13 2UQ 18 2UQ H1 H1 H 0 1 N N N -24.041 50.233 41.072 2.705 2.612 0.001 H1 2UQ 19 2UQ H2 H2 H 0 1 N N N -20.969 53.295 37.712 6.194 -0.481 -0.001 H2 2UQ 20 2UQ H3 H3 H 0 1 N N N -25.342 46.849 39.609 -3.379 0.186 2.132 H3 2UQ 21 2UQ H4 H4 H 0 1 N N N -24.576 44.487 39.762 -5.155 -1.519 2.132 H4 2UQ 22 2UQ H5 H5 H 0 1 N N N -25.924 42.662 38.701 -6.047 -2.367 -0.001 H5 2UQ 23 2UQ H6 H6 H 0 1 N N N -27.998 43.228 37.403 -5.163 -1.510 -2.133 H6 2UQ 24 2UQ H7 H7 H 0 1 N N N -28.743 45.613 37.214 -3.387 0.196 -2.132 H7 2UQ 25 2UQ H8 H8 H 0 1 N N N -25.004 50.907 36.894 0.789 -1.237 0.005 H8 2UQ 26 2UQ H9 H9 H 0 1 N N N -26.043 49.056 37.269 -0.820 -0.277 -0.000 H9 2UQ 27 2UQ H10 H10 H 0 1 N N N -28.167 48.179 39.156 -2.287 1.966 -0.889 H10 2UQ 28 2UQ H11 H11 H 0 1 N N N -28.189 48.023 37.367 -2.287 1.965 0.891 H11 2UQ 29 2UQ H12 H12 H 0 1 N N N -19.597 53.374 39.413 6.242 -2.798 -0.002 H12 2UQ 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 2UQ N5 C6 DOUB Y N 1 2UQ N5 C4 SING Y N 2 2UQ C6 C1 SING Y N 3 2UQ C18 C17 DOUB Y N 4 2UQ C18 C11 SING Y N 5 2UQ C17 C16 SING Y N 6 2UQ N9 C10 SING N N 7 2UQ N9 C7 SING N N 8 2UQ C10 C11 SING N N 9 2UQ C11 C14 DOUB Y N 10 2UQ C12 C4 SING N N 11 2UQ C12 N13 DOUB N N 12 2UQ C16 C15 DOUB Y N 13 2UQ C4 N3 DOUB Y N 14 2UQ C1 C7 SING N N 15 2UQ C1 C2 DOUB Y N 16 2UQ C14 C15 SING Y N 17 2UQ C7 O8 DOUB N N 18 2UQ N3 C2 SING Y N 19 2UQ C2 H1 SING N N 20 2UQ C12 H2 SING N N 21 2UQ C14 H3 SING N N 22 2UQ C15 H4 SING N N 23 2UQ C16 H5 SING N N 24 2UQ C17 H6 SING N N 25 2UQ C18 H7 SING N N 26 2UQ C6 H8 SING N N 27 2UQ N9 H9 SING N N 28 2UQ C10 H10 SING N N 29 2UQ C10 H11 SING N N 30 2UQ N13 H12 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 2UQ SMILES ACDLabs 12.01 "O=C(c1cnc(nc1)C=[N@H])NCc2ccccc2" 2UQ InChI InChI 1.03 "InChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+" 2UQ InChIKey InChI 1.03 LOHVEJATQLMRBB-MKMNVTDBSA-N 2UQ SMILES_CANONICAL CACTVS 3.385 "N=Cc1ncc(cn1)C(=O)NCc2ccccc2" 2UQ SMILES CACTVS 3.385 "N=Cc1ncc(cn1)C(=O)NCc2ccccc2" 2UQ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "[H]/N=C/c1ncc(cn1)C(=O)NCc2ccccc2" 2UQ SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CNC(=O)c2cnc(nc2)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 2UQ "SYSTEMATIC NAME" ACDLabs 12.01 "N-benzyl-2-[(E)-iminomethyl]pyrimidine-5-carboxamide" 2UQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(iminomethyl)-N-(phenylmethyl)pyrimidine-5-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 2UQ "Create component" 2014-05-08 RCSB 2UQ "Initial release" 2014-09-10 RCSB 2UQ "Modify descriptor" 2014-09-05 RCSB #