data_P45 # _chem_comp.id P45 _chem_comp.name "2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H14 Cl N7" _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 375.814 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P45 _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 P45 N01 N01 N 0 1 Y N N 20.120 9.496 19.763 -4.526 -1.571 -0.013 N01 P45 1 P45 C02 C02 C 0 1 Y N N 20.389 9.772 18.463 -4.454 -2.875 0.019 C02 P45 2 P45 C03 C03 C 0 1 Y N N 21.394 8.892 18.026 -3.095 -3.253 0.030 C03 P45 3 P45 C04 C04 C 0 1 Y N N 21.697 8.064 19.172 -2.342 -2.070 0.002 C04 P45 4 P45 N05 N05 N 0 1 Y N N 20.903 8.473 20.207 -3.236 -1.032 -0.024 N05 P45 5 P45 N06 N06 N 0 1 Y N N 22.553 7.051 19.374 -1.031 -1.813 -0.003 N06 P45 6 P45 C07 C07 C 0 1 Y N N 22.582 6.502 20.583 -0.600 -0.561 -0.033 C07 P45 7 P45 N08 N08 N 0 1 Y N N 21.825 6.886 21.607 -1.459 0.462 -0.059 N08 P45 8 P45 C09 C09 C 0 1 Y N N 20.980 7.891 21.394 -2.762 0.251 -0.055 C09 P45 9 P45 N10 N10 N 0 1 N N N 20.211 8.343 22.417 -3.633 1.310 -0.082 N10 P45 10 P45 C11 C11 C 0 1 Y N N 20.297 7.963 23.722 -3.146 2.618 -0.002 C11 P45 11 P45 C12 C12 C 0 1 Y N N 20.634 6.669 24.119 -3.801 3.647 -0.667 C12 P45 12 P45 C13 C13 C 0 1 Y N N 20.612 6.293 25.462 -3.318 4.938 -0.586 C13 P45 13 P45 C14 C14 C 0 1 Y N N 20.248 7.220 26.439 -2.183 5.207 0.156 C14 P45 14 P45 C15 C15 C 0 1 Y N N 19.958 8.530 26.055 -1.528 4.186 0.820 C15 P45 15 P45 C16 C16 C 0 1 Y N N 19.989 8.902 24.712 -2.010 2.894 0.748 C16 P45 16 P45 N17 N17 N 0 1 N N N 23.451 5.482 20.778 0.756 -0.309 -0.038 N17 P45 17 P45 C18 C18 C 0 1 N N N 23.617 4.826 22.071 1.707 -1.423 -0.009 C18 P45 18 P45 C19 C19 C 0 1 Y N N 22.594 3.760 22.385 3.114 -0.882 -0.021 C19 P45 19 P45 C20 C20 C 0 1 Y N N 22.359 3.421 23.716 3.758 -0.659 -1.224 C20 P45 20 P45 C21 C21 C 0 1 Y N N 21.436 2.426 24.033 5.048 -0.162 -1.235 C21 P45 21 P45 C22 C22 C 0 1 Y N N 20.740 1.750 23.031 5.695 0.110 -0.043 C22 P45 22 P45 C23 C23 C 0 1 Y N N 20.953 2.122 21.706 5.050 -0.114 1.160 C23 P45 23 P45 C24 C24 C 0 1 Y N N 21.879 3.113 21.377 3.757 -0.605 1.170 C24 P45 24 P45 C25 C25 C 0 1 N N N 21.988 8.867 16.723 -2.583 -4.590 0.064 C25 P45 25 P45 N26 N26 N 0 1 N N N 22.492 8.946 15.682 -2.176 -5.650 0.090 N26 P45 26 P45 CL27 CL27 CL 0 0 N N N 19.654 0.456 23.437 7.315 0.732 -0.056 CL27 P45 27 P45 H02 H02 H 0 1 N N N 19.913 10.536 17.866 -5.295 -3.551 0.034 H02 P45 28 P45 HN10 HN10 H 0 0 N N N 19.513 9.022 22.190 -4.587 1.151 -0.156 HN10 P45 29 P45 H12 H12 H 0 1 N N N 20.918 5.943 23.371 -4.688 3.437 -1.247 H12 P45 30 P45 H13 H13 H 0 1 N N N 20.877 5.285 25.745 -3.827 5.738 -1.103 H13 P45 31 P45 H14 H14 H 0 1 N N N 20.191 6.928 27.477 -1.806 6.218 0.218 H14 P45 32 P45 H15 H15 H 0 1 N N N 19.707 9.264 26.807 -0.641 4.400 1.399 H15 P45 33 P45 H16 H16 H 0 1 N N N 19.774 9.923 24.434 -1.501 2.097 1.270 H16 P45 34 P45 HN17 HN17 H 0 0 N N N 23.156 4.760 20.152 1.079 0.605 -0.060 HN17 P45 35 P45 H181 1H18 H 0 0 N N N 24.608 4.349 22.078 1.552 -2.011 0.895 H181 P45 36 P45 H182 2H18 H 0 0 N N N 23.492 5.609 22.834 1.554 -2.055 -0.884 H182 P45 37 P45 H20 H20 H 0 1 N N N 22.894 3.931 24.504 3.253 -0.872 -2.154 H20 P45 38 P45 H21 H21 H 0 1 N N N 21.257 2.175 25.068 5.551 0.012 -2.175 H21 P45 39 P45 H23 H23 H 0 1 N N N 20.393 1.636 20.921 5.554 0.098 2.091 H23 P45 40 P45 H24 H24 H 0 1 N N N 22.042 3.379 20.343 3.252 -0.775 2.109 H24 P45 41 # 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 P45 N01 C02 DOUB Y N 1 P45 N01 N05 SING Y N 2 P45 C02 C03 SING Y N 3 P45 C02 H02 SING N N 4 P45 C03 C25 SING N N 5 P45 C03 C04 DOUB Y N 6 P45 C04 N06 SING Y N 7 P45 C04 N05 SING Y N 8 P45 N05 C09 SING Y N 9 P45 N06 C07 DOUB Y N 10 P45 C07 N17 SING N N 11 P45 C07 N08 SING Y N 12 P45 N08 C09 DOUB Y N 13 P45 C09 N10 SING N N 14 P45 N10 C11 SING N N 15 P45 N10 HN10 SING N N 16 P45 C11 C12 DOUB Y N 17 P45 C11 C16 SING Y N 18 P45 C12 C13 SING Y N 19 P45 C12 H12 SING N N 20 P45 C13 C14 DOUB Y N 21 P45 C13 H13 SING N N 22 P45 C14 C15 SING Y N 23 P45 C14 H14 SING N N 24 P45 C15 C16 DOUB Y N 25 P45 C15 H15 SING N N 26 P45 C16 H16 SING N N 27 P45 N17 C18 SING N N 28 P45 N17 HN17 SING N N 29 P45 C18 C19 SING N N 30 P45 C18 H181 SING N N 31 P45 C18 H182 SING N N 32 P45 C19 C24 SING Y N 33 P45 C19 C20 DOUB Y N 34 P45 C20 C21 SING Y N 35 P45 C20 H20 SING N N 36 P45 C21 C22 DOUB Y N 37 P45 C21 H21 SING N N 38 P45 C22 C23 SING Y N 39 P45 C22 CL27 SING N N 40 P45 C23 C24 DOUB Y N 41 P45 C23 H23 SING N N 42 P45 C24 H24 SING N N 43 P45 C25 N26 TRIP N N 44 # 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 P45 SMILES ACDLabs 10.04 "Clc1ccc(cc1)CNc3nc2c(C#N)cnn2c(n3)Nc4ccccc4" P45 SMILES_CANONICAL CACTVS 3.341 "Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1" P45 SMILES CACTVS 3.341 "Clc1ccc(CNc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)cc1" P45 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl" P45 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCc4ccc(cc4)Cl" P45 InChI InChI 1.03 "InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)" P45 InChIKey InChI 1.03 QCVULERVJOYHCP-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 P45 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(4-chlorobenzyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile" P45 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(4-chlorophenyl)methylamino]-4-phenylazanyl-pyrazolo[1,5-a][1,3,5]triazine-8-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 P45 "Create component" 2007-05-11 RCSB P45 "Modify descriptor" 2011-06-04 RCSB #