data_P19 # _chem_comp.id P19 _chem_comp.name "N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-11 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 302.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P19 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "Corina V3.40" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 P19 N01 N01 N 0 1 Y N N 19.613 10.424 19.149 1.090 -3.475 -0.167 N01 P19 1 P19 C02 C02 C 0 1 Y N N 19.753 10.789 17.855 0.042 -4.260 -0.257 C02 P19 2 P19 C03 C03 C 0 1 Y N N 20.741 9.976 17.287 -1.109 -3.480 -0.257 C03 P19 3 P19 C04 C04 C 0 1 Y N N 21.184 9.093 18.346 -0.717 -2.157 -0.161 C04 P19 4 P19 N05 N05 N 0 1 Y N N 20.467 9.404 19.466 0.655 -2.148 -0.104 N05 P19 5 P19 N06 N06 N 0 1 Y N N 22.112 8.123 18.391 -1.387 -0.993 -0.119 N06 P19 6 P19 C07 C07 C 0 1 Y N N 22.292 7.501 19.551 -0.726 0.147 -0.023 C07 P19 7 P19 N08 N08 N 0 1 Y N N 21.602 7.791 20.652 0.610 0.169 0.034 N08 P19 8 P19 C09 C09 C 0 1 Y N N 20.682 8.752 20.600 1.308 -0.949 -0.005 C09 P19 9 P19 N10 N10 N 0 1 N N N 19.968 9.061 21.714 2.679 -0.911 0.054 N10 P19 10 P19 C11 C11 C 0 1 Y N N 20.091 8.459 22.927 3.345 0.318 0.038 C11 P19 11 P19 C12 C12 C 0 1 Y N N 20.264 7.081 23.073 4.519 0.483 0.762 C12 P19 12 P19 C13 C13 C 0 1 Y N N 20.334 6.479 24.329 5.175 1.698 0.744 C13 P19 13 P19 C14 C14 C 0 1 Y N N 20.225 7.275 25.467 4.665 2.750 0.006 C14 P19 14 P19 C15 C15 C 0 1 Y N N 20.071 8.655 25.334 3.497 2.589 -0.716 C15 P19 15 P19 C16 C16 C 0 1 Y N N 20.007 9.248 24.073 2.838 1.375 -0.706 C16 P19 16 P19 N17 N17 N 0 1 N N N 23.247 6.533 19.593 -1.428 1.337 0.021 N17 P19 17 P19 C18 C18 C 0 1 Y N N 23.183 5.376 20.304 -2.824 1.324 0.083 C18 P19 18 P19 C19 C19 C 0 1 Y N N 22.507 5.257 21.520 -3.480 0.317 0.780 C19 P19 19 P19 C20 C20 C 0 1 Y N N 22.458 4.056 22.226 -4.860 0.307 0.839 C20 P19 20 P19 C21 C21 C 0 1 Y N N 23.104 2.941 21.699 -5.588 1.297 0.206 C21 P19 21 P19 C22 C22 C 0 1 Y N N 23.795 3.046 20.492 -4.938 2.301 -0.489 C22 P19 22 P19 C23 C23 C 0 1 Y N N 23.835 4.254 19.796 -3.559 2.321 -0.547 C23 P19 23 P19 H02 H02 H 0 1 N N N 19.201 11.568 17.350 0.070 -5.338 -0.321 H02 P19 24 P19 H03 H03 H 0 1 N N N 21.099 10.002 16.268 -2.125 -3.841 -0.322 H03 P19 25 P19 HN10 HN10 H 0 0 N N N 19.293 9.795 21.635 3.185 -1.737 0.107 HN10 P19 26 P19 H12 H12 H 0 1 N N N 20.346 6.465 22.190 4.918 -0.339 1.339 H12 P19 27 P19 H13 H13 H 0 1 N N N 20.471 5.411 24.418 6.088 1.826 1.307 H13 P19 28 P19 H14 H14 H 0 1 N N N 20.260 6.825 26.448 5.180 3.699 -0.006 H14 P19 29 P19 H15 H15 H 0 1 N N N 20.000 9.272 26.218 3.101 3.413 -1.292 H15 P19 30 P19 H16 H16 H 0 1 N N N 19.892 10.318 23.985 1.928 1.249 -1.274 H16 P19 31 P19 HN17 HN17 H 0 0 N N N 24.073 6.687 19.050 -0.951 2.182 0.008 HN17 P19 32 P19 H19 H19 H 0 1 N N N 22.006 6.123 21.927 -2.912 -0.457 1.274 H19 P19 33 P19 H20 H20 H 0 1 N N N 21.928 3.992 23.165 -5.371 -0.476 1.380 H20 P19 34 P19 H21 H21 H 0 1 N N N 23.070 1.997 22.223 -6.667 1.287 0.254 H21 P19 35 P19 H22 H22 H 0 1 N N N 24.305 2.182 20.092 -5.510 3.073 -0.983 H22 P19 36 P19 H23 H23 H 0 1 N N N 24.372 4.320 18.861 -3.051 3.108 -1.086 H23 P19 37 # 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 P19 N01 C02 DOUB Y N 1 P19 N01 N05 SING Y N 2 P19 C02 C03 SING Y N 3 P19 C02 H02 SING N N 4 P19 C03 C04 DOUB Y N 5 P19 C03 H03 SING N N 6 P19 C04 N06 SING Y N 7 P19 C04 N05 SING Y N 8 P19 N05 C09 SING Y N 9 P19 N06 C07 DOUB Y N 10 P19 C07 N17 SING N N 11 P19 C07 N08 SING Y N 12 P19 N08 C09 DOUB Y N 13 P19 C09 N10 SING N N 14 P19 N10 C11 SING N N 15 P19 N10 HN10 SING N N 16 P19 C11 C12 DOUB Y N 17 P19 C11 C16 SING Y N 18 P19 C12 C13 SING Y N 19 P19 C12 H12 SING N N 20 P19 C13 C14 DOUB Y N 21 P19 C13 H13 SING N N 22 P19 C14 C15 SING Y N 23 P19 C14 H14 SING N N 24 P19 C15 C16 DOUB Y N 25 P19 C15 H15 SING N N 26 P19 C16 H16 SING N N 27 P19 N17 C18 SING N N 28 P19 N17 HN17 SING N N 29 P19 C18 C23 DOUB Y N 30 P19 C18 C19 SING Y N 31 P19 C19 C20 DOUB Y N 32 P19 C19 H19 SING N N 33 P19 C20 C21 SING Y N 34 P19 C20 H20 SING N N 35 P19 C21 C22 DOUB Y N 36 P19 C21 H21 SING N N 37 P19 C22 C23 SING Y N 38 P19 C22 H22 SING N N 39 P19 C23 H23 SING N N 40 # 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 P19 SMILES ACDLabs 10.04 "n2c1ccnn1c(nc2Nc3ccccc3)Nc4ccccc4" P19 SMILES_CANONICAL CACTVS 3.341 "N(c1ccccc1)c2nc(Nc3ccccc3)n4nccc4n2" P19 SMILES CACTVS 3.341 "N(c1ccccc1)c2nc(Nc3ccccc3)n4nccc4n2" P19 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Nc2nc3ccnn3c(n2)Nc4ccccc4" P19 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Nc2nc3ccnn3c(n2)Nc4ccccc4" P19 InChI InChI 1.03 "InChI=1S/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)" P19 InChIKey InChI 1.03 LLYYAUZAGCZEKV-UHFFFAOYSA-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 P19 "SYSTEMATIC NAME" ACDLabs 10.04 "N,N'-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine" P19 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N,N'-diphenylpyrazolo[5,1-f][1,3,5]triazine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P19 "Create component" 2007-05-11 RCSB P19 "Modify descriptor" 2011-06-04 RCSB #