data_P55 # _chem_comp.id P55 _chem_comp.name "2-(4-ETHYLPIPERAZIN-1-YL)-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 "C18 H20 N8" _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 348.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P55 _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 P55 N01 N01 N 0 1 Y N N 19.904 9.495 19.746 -3.400 -2.054 0.340 N01 P55 1 P55 C02 C02 C 0 1 Y N N 20.196 9.728 18.444 -3.169 -3.339 0.362 C02 P55 2 P55 C03 C03 C 0 1 Y N N 21.195 8.824 18.037 -1.794 -3.557 0.138 C03 P55 3 P55 C04 C04 C 0 1 Y N N 21.478 8.019 19.208 -1.203 -2.295 -0.024 C04 P55 4 P55 N05 N05 N 0 1 Y N N 20.674 8.474 20.214 -2.205 -1.369 0.102 N05 P55 5 P55 N06 N06 N 0 1 Y N N 22.318 7.001 19.452 0.047 -1.888 -0.259 N06 P55 6 P55 C07 C07 C 0 1 Y N N 22.310 6.497 20.684 0.315 -0.595 -0.367 C07 P55 7 P55 N08 N08 N 0 1 Y N N 21.542 6.932 21.678 -0.651 0.320 -0.246 N08 P55 8 P55 C09 C09 C 0 1 Y N N 20.716 7.939 21.422 -1.899 -0.041 -0.014 C09 P55 9 P55 N10 N10 N 0 1 N N N 19.917 8.461 22.386 -2.881 0.909 0.108 N10 P55 10 P55 C11 C11 C 0 1 Y N N 20.002 8.139 23.705 -2.546 2.266 0.106 C11 P55 11 P55 C12 C12 C 0 1 Y N N 20.159 6.817 24.128 -3.398 3.193 -0.480 C12 P55 12 P55 C13 C13 C 0 1 Y N N 20.127 6.485 25.480 -3.064 4.533 -0.480 C13 P55 13 P55 C14 C14 C 0 1 Y N N 19.942 7.489 26.432 -1.882 4.952 0.101 C14 P55 14 P55 C15 C15 C 0 1 Y N N 19.849 8.818 26.020 -1.030 4.032 0.685 C15 P55 15 P55 C16 C16 C 0 1 Y N N 19.885 9.146 24.664 -1.362 2.692 0.694 C16 P55 16 P55 N17 N17 N 0 1 N N N 23.166 5.402 20.961 1.610 -0.188 -0.609 N17 P55 17 P55 C18 C18 C 0 1 N N N 23.255 4.837 22.319 1.937 1.238 -0.763 C18 P55 18 P55 C19 C19 C 0 1 N N N 22.545 3.481 22.411 3.104 1.574 0.171 C19 P55 19 P55 N20 N20 N 0 1 N N N 22.997 2.621 21.300 4.216 0.650 -0.088 N20 P55 20 P55 C21 C21 C 0 1 N N N 22.832 3.184 19.950 3.839 -0.737 0.213 C21 P55 21 P55 C22 C22 C 0 1 N N N 23.520 4.542 19.817 2.702 -1.167 -0.714 C22 P55 22 P55 C23 C23 C 0 1 N N N 22.474 1.245 21.343 5.415 1.045 0.664 C23 P55 23 P55 C24 C24 C 0 1 N N N 20.945 1.208 21.252 6.612 0.221 0.185 C24 P55 24 P55 C25 C25 C 0 1 N N N 21.811 8.764 16.744 -1.129 -4.824 0.085 C25 P55 25 P55 N26 N26 N 0 1 N N N 22.310 8.809 15.698 -0.601 -5.829 0.044 N26 P55 26 P55 H02 H02 H 0 1 N N N 19.738 10.482 17.821 -3.910 -4.109 0.526 H02 P55 27 P55 HN10 HN10 H 0 0 N N N 19.222 9.124 22.110 -3.808 0.638 0.197 HN10 P55 28 P55 H12 H12 H 0 1 N N N 20.308 6.039 23.394 -4.322 2.866 -0.934 H12 P55 29 P55 H13 H13 H 0 1 N N N 20.245 5.457 25.790 -3.727 5.254 -0.935 H13 P55 30 P55 H14 H14 H 0 1 N N N 19.871 7.238 27.480 -1.622 6.001 0.099 H14 P55 31 P55 H15 H15 H 0 1 N N N 19.748 9.601 26.757 -0.108 4.363 1.138 H15 P55 32 P55 H16 H16 H 0 1 N N N 19.822 10.179 24.357 -0.699 1.974 1.155 H16 P55 33 P55 H181 1H18 H 0 0 N N N 24.315 4.700 22.577 2.225 1.438 -1.795 H181 P55 34 P55 H182 2H18 H 0 0 N N N 22.765 5.532 23.016 1.070 1.843 -0.498 H182 P55 35 P55 H191 1H19 H 0 0 N N N 22.789 3.002 23.371 3.432 2.598 -0.009 H191 P55 36 P55 H192 2H19 H 0 0 N N N 21.457 3.628 22.346 2.781 1.472 1.207 H192 P55 37 P55 H211 1H21 H 0 0 N N N 23.276 2.490 19.221 4.699 -1.389 0.063 H211 P55 38 P55 H212 2H21 H 0 0 N N N 21.757 3.323 19.764 3.505 -0.807 1.249 H212 P55 39 P55 H221 1H22 H 0 0 N N N 23.193 5.025 18.884 2.341 -2.151 -0.416 H221 P55 40 P55 H222 2H22 H 0 0 N N N 24.610 4.394 19.800 3.065 -1.203 -1.741 H222 P55 41 P55 H231 1H23 H 0 0 N N N 22.890 0.684 20.493 5.614 2.104 0.501 H231 P55 42 P55 H232 2H23 H 0 0 N N N 22.769 0.798 22.304 5.252 0.865 1.727 H232 P55 43 P55 H241 1H24 H 0 0 N N N 20.517 1.199 22.265 6.413 -0.838 0.348 H241 P55 44 P55 H242 2H24 H 0 0 N N N 20.588 2.097 20.711 6.774 0.401 -0.878 H242 P55 45 P55 H243 3H24 H 0 0 N N N 20.632 0.301 20.714 7.501 0.514 0.743 H243 P55 46 # 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 P55 N01 C02 DOUB Y N 1 P55 N01 N05 SING Y N 2 P55 C02 C03 SING Y N 3 P55 C02 H02 SING N N 4 P55 C03 C25 SING N N 5 P55 C03 C04 DOUB Y N 6 P55 C04 N06 SING Y N 7 P55 C04 N05 SING Y N 8 P55 N05 C09 SING Y N 9 P55 N06 C07 DOUB Y N 10 P55 C07 N17 SING N N 11 P55 C07 N08 SING Y N 12 P55 N08 C09 DOUB Y N 13 P55 C09 N10 SING N N 14 P55 N10 C11 SING N N 15 P55 N10 HN10 SING N N 16 P55 C11 C12 DOUB Y N 17 P55 C11 C16 SING Y N 18 P55 C12 C13 SING Y N 19 P55 C12 H12 SING N N 20 P55 C13 C14 DOUB Y N 21 P55 C13 H13 SING N N 22 P55 C14 C15 SING Y N 23 P55 C14 H14 SING N N 24 P55 C15 C16 DOUB Y N 25 P55 C15 H15 SING N N 26 P55 C16 H16 SING N N 27 P55 N17 C22 SING N N 28 P55 N17 C18 SING N N 29 P55 C18 C19 SING N N 30 P55 C18 H181 SING N N 31 P55 C18 H182 SING N N 32 P55 C19 N20 SING N N 33 P55 C19 H191 SING N N 34 P55 C19 H192 SING N N 35 P55 N20 C21 SING N N 36 P55 N20 C23 SING N N 37 P55 C21 C22 SING N N 38 P55 C21 H211 SING N N 39 P55 C21 H212 SING N N 40 P55 C22 H221 SING N N 41 P55 C22 H222 SING N N 42 P55 C23 C24 SING N N 43 P55 C23 H231 SING N N 44 P55 C23 H232 SING N N 45 P55 C24 H241 SING N N 46 P55 C24 H242 SING N N 47 P55 C24 H243 SING N N 48 P55 C25 N26 TRIP N N 49 # 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 P55 SMILES ACDLabs 10.04 "N#Cc1cnn2c(nc(nc12)N3CCN(CC)CC3)Nc4ccccc4" P55 SMILES_CANONICAL CACTVS 3.341 "CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2" P55 SMILES CACTVS 3.341 "CCN1CCN(CC1)c2nc(Nc3ccccc3)n4ncc(C#N)c4n2" P55 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN1CCN(CC1)c2nc3c(cnn3c(n2)Nc4ccccc4)C#N" P55 SMILES "OpenEye OEToolkits" 1.5.0 "CCN1CCN(CC1)c2nc3c(cnn3c(n2)Nc4ccccc4)C#N" P55 InChI InChI 1.03 "InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)" P55 InChIKey InChI 1.03 BIFHJPUTQBOBGJ-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 P55 "SYSTEMATIC NAME" ACDLabs 10.04 "2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile" P55 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(4-ethylpiperazin-1-yl)-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 P55 "Create component" 2007-05-11 RCSB P55 "Modify descriptor" 2011-06-04 RCSB #