data_P44 # _chem_comp.id P44 _chem_comp.name "2-(CYCLOHEXYLMETHYLAMINO)-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 H21 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 347.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P44 _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 P44 N01 N01 N 0 1 Y N N 20.115 9.589 19.749 -3.241 -2.560 -0.170 N01 P44 1 P44 C02 C02 C 0 1 Y N N 20.357 9.850 18.437 -2.757 -3.772 -0.154 C02 P44 2 P44 C03 C03 C 0 1 Y N N 21.333 8.937 17.992 -1.352 -3.698 -0.055 C03 P44 3 P44 C04 C04 C 0 1 Y N N 21.648 8.107 19.131 -1.019 -2.336 -0.012 C04 P44 4 P44 N05 N05 N 0 1 Y N N 20.889 8.549 20.176 -2.195 -1.637 -0.084 N05 P44 5 P44 N06 N06 N 0 1 Y N N 22.496 7.079 19.296 0.138 -1.674 0.079 N06 P44 6 P44 C07 C07 C 0 1 Y N N 22.551 6.542 20.511 0.146 -0.350 0.098 C07 P44 7 P44 N08 N08 N 0 1 Y N N 21.833 6.962 21.546 -0.993 0.346 0.029 N08 P44 8 P44 C09 C09 C 0 1 Y N N 20.995 7.977 21.362 -2.157 -0.269 -0.061 C09 P44 9 P44 N10 N10 N 0 1 N N N 20.238 8.454 22.383 -3.318 0.456 -0.131 N10 P44 10 P44 C11 C11 C 0 1 Y N N 20.315 8.119 23.700 -3.283 1.847 0.004 C11 P44 11 P44 C12 C12 C 0 1 Y N N 20.654 6.851 24.170 -4.192 2.637 -0.689 C12 P44 12 P44 C13 C13 C 0 1 Y N N 20.644 6.559 25.533 -4.154 4.011 -0.554 C13 P44 13 P44 C14 C14 C 0 1 Y N N 20.293 7.546 26.450 -3.213 4.601 0.269 C14 P44 14 P44 C15 C15 C 0 1 Y N N 19.987 8.825 25.991 -2.306 3.818 0.960 C15 P44 15 P44 C16 C16 C 0 1 Y N N 19.999 9.113 24.627 -2.342 2.443 0.835 C16 P44 16 P44 N17 N17 N 0 1 N N N 23.380 5.486 20.696 1.347 0.321 0.192 N17 P44 17 P44 C18 C18 C 0 1 N N N 23.545 4.867 22.008 2.602 -0.431 0.269 C18 P44 18 P44 C19 C19 C 0 1 N N N 22.524 3.754 22.242 3.776 0.545 0.365 C19 P44 19 P44 C20 C20 C 0 1 N N N 22.673 2.610 21.233 5.075 -0.237 0.570 C20 P44 20 P44 C21 C21 C 0 1 N N N 21.568 1.572 21.464 6.249 0.739 0.666 C21 P44 21 P44 C22 C22 C 0 1 N N N 21.617 1.008 22.887 6.343 1.552 -0.626 C22 P44 22 P44 C23 C23 C 0 1 N N N 21.498 2.143 23.913 5.044 2.335 -0.831 C23 P44 23 P44 C24 C24 C 0 1 N N N 22.554 3.228 23.682 3.870 1.359 -0.928 C24 P44 24 P44 C25 C25 C 0 1 N N N 21.959 8.859 16.705 -0.441 -4.801 -0.007 C25 P44 25 P44 N26 N26 N 0 1 N N N 22.540 8.859 15.702 0.282 -5.677 0.031 N26 P44 26 P44 H02 H02 H 0 1 N N N 19.886 10.619 17.843 -3.337 -4.682 -0.208 H02 P44 27 P44 HN10 HN10 H 0 0 N N N 19.543 9.130 22.139 -4.165 0.004 -0.274 HN10 P44 28 P44 H12 H12 H 0 1 N N N 20.929 6.081 23.465 -4.927 2.177 -1.333 H12 P44 29 P44 H13 H13 H 0 1 N N N 20.908 5.570 25.877 -4.860 4.626 -1.092 H13 P44 30 P44 H14 H14 H 0 1 N N N 20.258 7.322 27.506 -3.185 5.675 0.373 H14 P44 31 P44 H15 H15 H 0 1 N N N 19.738 9.602 26.699 -1.572 4.281 1.603 H15 P44 32 P44 H16 H16 H 0 1 N N N 19.763 10.110 24.286 -1.638 1.831 1.378 H16 P44 33 P44 HN17 HN17 H 0 0 N N N 23.033 4.763 20.098 1.361 1.291 0.207 HN17 P44 34 P44 H181 1H18 H 0 0 N N N 24.556 4.438 22.071 2.589 -1.071 1.151 H181 P44 35 P44 H182 2H18 H 0 0 N N N 23.391 5.641 22.775 2.713 -1.045 -0.625 H182 P44 36 P44 H19 H19 H 0 1 N N N 21.536 4.209 22.081 3.621 1.219 1.208 H19 P44 37 P44 H201 1H20 H 0 0 N N N 22.591 3.010 20.212 5.008 -0.817 1.491 H201 P44 38 P44 H202 2H20 H 0 0 N N N 23.655 2.133 21.365 5.230 -0.911 -0.273 H202 P44 39 P44 H211 1H21 H 0 0 N N N 20.591 2.053 21.307 6.094 1.412 1.509 H211 P44 40 P44 H212 2H21 H 0 0 N N N 21.719 0.743 20.757 7.174 0.181 0.813 H212 P44 41 P44 H221 1H22 H 0 0 N N N 20.783 0.305 23.027 7.180 2.248 -0.558 H221 P44 42 P44 H222 2H22 H 0 0 N N N 22.576 0.490 23.035 6.498 0.879 -1.469 H222 P44 43 P44 H231 1H23 H 0 0 N N N 20.500 2.597 23.824 4.889 3.009 0.011 H231 P44 44 P44 H232 2H23 H 0 0 N N N 21.654 1.718 24.916 5.111 2.915 -1.752 H232 P44 45 P44 H241 1H24 H 0 0 N N N 23.548 2.801 23.881 4.026 0.686 -1.770 H241 P44 46 P44 H242 2H24 H 0 0 N N N 22.337 4.068 24.359 2.945 1.917 -1.074 H242 P44 47 # 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 P44 N01 C02 DOUB Y N 1 P44 N01 N05 SING Y N 2 P44 C02 C03 SING Y N 3 P44 C02 H02 SING N N 4 P44 C03 C25 SING N N 5 P44 C03 C04 DOUB Y N 6 P44 C04 N06 SING Y N 7 P44 C04 N05 SING Y N 8 P44 N05 C09 SING Y N 9 P44 N06 C07 DOUB Y N 10 P44 C07 N17 SING N N 11 P44 C07 N08 SING Y N 12 P44 N08 C09 DOUB Y N 13 P44 C09 N10 SING N N 14 P44 N10 C11 SING N N 15 P44 N10 HN10 SING N N 16 P44 C11 C12 DOUB Y N 17 P44 C11 C16 SING Y N 18 P44 C12 C13 SING Y N 19 P44 C12 H12 SING N N 20 P44 C13 C14 DOUB Y N 21 P44 C13 H13 SING N N 22 P44 C14 C15 SING Y N 23 P44 C14 H14 SING N N 24 P44 C15 C16 DOUB Y N 25 P44 C15 H15 SING N N 26 P44 C16 H16 SING N N 27 P44 N17 C18 SING N N 28 P44 N17 HN17 SING N N 29 P44 C18 C19 SING N N 30 P44 C18 H181 SING N N 31 P44 C18 H182 SING N N 32 P44 C19 C20 SING N N 33 P44 C19 C24 SING N N 34 P44 C19 H19 SING N N 35 P44 C20 C21 SING N N 36 P44 C20 H201 SING N N 37 P44 C20 H202 SING N N 38 P44 C21 C22 SING N N 39 P44 C21 H211 SING N N 40 P44 C21 H212 SING N N 41 P44 C22 C23 SING N N 42 P44 C22 H221 SING N N 43 P44 C22 H222 SING N N 44 P44 C23 C24 SING N N 45 P44 C23 H231 SING N N 46 P44 C23 H232 SING N N 47 P44 C24 H241 SING N N 48 P44 C24 H242 SING N N 49 P44 C25 N26 TRIP N N 50 # 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 P44 SMILES ACDLabs 10.04 "N#Cc4cnn1c4nc(nc1Nc2ccccc2)NCC3CCCCC3" P44 SMILES_CANONICAL CACTVS 3.341 "N#Cc1cnn2c(Nc3ccccc3)nc(NCC4CCCCC4)nc12" P44 SMILES CACTVS 3.341 "N#Cc1cnn2c(Nc3ccccc3)nc(NCC4CCCCC4)nc12" P44 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCC4CCCCC4" P44 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Nc2nc(nc3n2ncc3C#N)NCC4CCCCC4" P44 InChI InChI 1.03 "InChI=1S/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)" P44 InChIKey InChI 1.03 NCVMTHVSAJMOPI-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 P44 "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(cyclohexylmethyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile" P44 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(cyclohexylmethylamino)-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 P44 "Create component" 2007-05-11 RCSB P44 "Modify descriptor" 2011-06-04 RCSB #