data_50P # _chem_comp.id 50P _chem_comp.name "7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-08 _chem_comp.pdbx_modified_date 2016-05-13 _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 278.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 50P _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 5CEH _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 50P C4 C1 C 0 1 N N N 49.078 231.393 115.573 -0.371 -1.125 0.055 C4 50P 1 50P C5 C2 C 0 1 N N N 49.709 230.351 114.897 -0.499 0.235 -0.002 C5 50P 2 50P C8 C3 C 0 1 Y N N 50.011 231.822 113.016 1.871 0.437 -0.038 C8 50P 3 50P C9 C4 C 0 1 Y N N 50.397 232.301 111.759 3.156 0.973 -0.076 C9 50P 4 50P C10 C5 C 0 1 Y N N 49.946 233.643 111.695 4.059 -0.112 -0.040 C10 50P 5 50P C13 C6 C 0 1 N N N 48.917 232.643 114.917 0.910 -1.702 0.070 C13 50P 6 50P C3 C7 C 0 1 N N N 47.001 231.434 116.917 -1.637 -2.895 -1.133 C3 50P 7 50P C1 C8 C 0 1 N N N 49.057 232.337 117.922 -1.549 -2.870 1.364 C1 50P 8 50P C2 C9 C 0 1 N N N 48.522 231.257 116.978 -1.597 -1.999 0.107 C2 50P 9 50P N6 N1 N 0 1 N N N 50.173 230.600 113.621 0.627 1.019 -0.049 N6 50P 10 50P N11 N2 N 0 1 Y N N 49.350 233.953 112.822 3.371 -1.219 0.019 N11 50P 11 50P N12 N3 N 0 1 Y N N 49.380 232.837 113.668 2.004 -0.915 0.023 N12 50P 12 50P O14 O1 O 0 1 N N N 48.374 233.587 115.469 1.032 -2.913 0.125 O14 50P 13 50P C15 C10 C 0 1 N N N 51.105 231.566 110.740 3.498 2.363 -0.140 C15 50P 14 50P N16 N4 N 0 1 N N N 51.664 230.975 109.934 3.769 3.465 -0.190 N16 50P 15 50P C17 C11 C 0 1 Y N N 49.971 228.972 115.429 -1.839 0.857 -0.013 C17 50P 16 50P C18 C12 C 0 1 Y N N 49.065 228.270 116.218 -2.161 1.847 0.917 C18 50P 17 50P C19 C13 C 0 1 Y N N 49.339 226.999 116.678 -3.414 2.423 0.901 C19 50P 18 50P C20 C14 C 0 1 Y N N 50.529 226.378 116.362 -4.351 2.022 -0.036 C20 50P 19 50P C21 C15 C 0 1 Y N N 51.450 227.042 115.573 -4.039 1.042 -0.960 C21 50P 20 50P C22 C16 C 0 1 Y N N 51.172 228.317 115.112 -2.787 0.461 -0.959 C22 50P 21 50P H1 H1 H 0 1 N N N 50.073 234.306 110.852 5.136 -0.039 -0.056 H1 50P 22 50P H2 H2 H 0 1 N N N 46.579 231.338 117.928 -0.745 -3.521 -1.158 H2 50P 23 50P H3 H3 H 0 1 N N N 46.764 232.429 116.514 -2.524 -3.528 -1.095 H3 50P 24 50P H4 H4 H 0 1 N N N 46.568 230.661 116.265 -1.671 -2.275 -2.029 H4 50P 25 50P H5 H5 H 0 1 N N N 48.626 232.195 118.924 -1.520 -2.232 2.247 H5 50P 26 50P H6 H6 H 0 1 N N N 50.153 232.262 117.981 -2.436 -3.503 1.401 H6 50P 27 50P H8 H7 H 0 1 N N N 48.777 233.330 117.539 -0.657 -3.496 1.339 H8 50P 28 50P H9 H8 H 0 1 N N N 48.763 230.262 117.380 -2.489 -1.374 0.132 H9 50P 29 50P H7 H9 H 0 1 N N N 50.640 229.870 113.123 0.544 1.984 -0.093 H7 50P 30 50P H10 H10 H 0 1 N N N 48.124 228.732 116.477 -1.431 2.160 1.649 H10 50P 31 50P H11 H11 H 0 1 N N N 48.614 226.485 117.292 -3.665 3.188 1.620 H11 50P 32 50P H12 H12 H 0 1 N N N 50.739 225.384 116.727 -5.331 2.477 -0.044 H12 50P 33 50P H13 H13 H 0 1 N N N 52.385 226.566 115.317 -4.775 0.734 -1.688 H13 50P 34 50P H14 H14 H 0 1 N N N 51.898 228.822 114.492 -2.543 -0.301 -1.684 H14 50P 35 # 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 50P N16 C15 TRIP N N 1 50P C15 C9 SING N N 2 50P C10 C9 SING Y N 3 50P C10 N11 DOUB Y N 4 50P C9 C8 DOUB Y N 5 50P N11 N12 SING Y N 6 50P C8 N6 SING N N 7 50P C8 N12 SING Y N 8 50P N6 C5 SING N N 9 50P N12 C13 SING N N 10 50P C5 C17 SING N N 11 50P C5 C4 DOUB N N 12 50P C13 O14 DOUB N N 13 50P C13 C4 SING N N 14 50P C22 C17 DOUB Y N 15 50P C22 C21 SING Y N 16 50P C17 C18 SING Y N 17 50P C21 C20 DOUB Y N 18 50P C4 C2 SING N N 19 50P C18 C19 DOUB Y N 20 50P C20 C19 SING Y N 21 50P C3 C2 SING N N 22 50P C2 C1 SING N N 23 50P C10 H1 SING N N 24 50P C3 H2 SING N N 25 50P C3 H3 SING N N 26 50P C3 H4 SING N N 27 50P C1 H5 SING N N 28 50P C1 H6 SING N N 29 50P C1 H8 SING N N 30 50P C2 H9 SING N N 31 50P N6 H7 SING N N 32 50P C18 H10 SING N N 33 50P C19 H11 SING N N 34 50P C20 H12 SING N N 35 50P C21 H13 SING N N 36 50P C22 H14 SING N N 37 # 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 50P SMILES ACDLabs 12.01 "C2(C(C)C)=C(c1ccccc1)Nc3n(C2=O)ncc3C#N" 50P InChI InChI 1.03 "InChI=1S/C16H14N4O/c1-10(2)13-14(11-6-4-3-5-7-11)19-15-12(8-17)9-18-20(15)16(13)21/h3-7,9-10,19H,1-2H3" 50P InChIKey InChI 1.03 DHXKRMSKXLDZGY-UHFFFAOYSA-N 50P SMILES_CANONICAL CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3ccccc3" 50P SMILES CACTVS 3.385 "CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3ccccc3" 50P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3ccccc3" 50P SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3ccccc3" # 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 50P "SYSTEMATIC NAME" ACDLabs 12.01 "7-oxo-5-phenyl-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile" 50P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "7-oxidanylidene-5-phenyl-6-propan-2-yl-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 50P "Create component" 2015-07-08 RCSB 50P "Initial release" 2016-05-18 RCSB #