data_P29 # _chem_comp.id P29 _chem_comp.name "4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N9" _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 345.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P29 _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 P29 N01 N01 N 0 1 Y N N 20.134 9.939 19.707 -0.236 -3.388 0.029 N01 P29 1 P29 C02 C02 C 0 1 Y N N 20.439 10.035 18.386 -1.443 -3.886 0.052 C02 P29 2 P29 C03 C03 C 0 1 Y N N 21.407 9.065 18.066 -2.371 -2.824 0.079 C03 P29 3 P29 C04 C04 C 0 1 Y N N 21.665 8.355 19.300 -1.628 -1.634 0.071 C04 P29 4 P29 N05 N05 N 0 1 Y N N 20.876 8.932 20.252 -0.306 -1.992 0.040 N05 P29 5 P29 N06 N06 N 0 1 Y N N 22.474 7.333 19.632 -1.962 -0.340 0.086 N06 P29 6 P29 C07 C07 C 0 1 Y N N 22.466 6.929 20.901 -1.018 0.589 0.072 C07 P29 7 P29 N08 N08 N 0 1 Y N N 21.711 7.483 21.843 0.275 0.256 0.043 N08 P29 8 P29 C09 C09 C 0 1 Y N N 20.919 8.491 21.495 0.647 -1.010 0.027 C09 P29 9 P29 N10 N10 N 0 1 N N N 20.155 9.104 22.429 1.977 -1.339 -0.004 N10 P29 10 P29 C11 C11 C 0 1 N N N 20.144 8.666 23.823 2.992 -0.283 -0.018 C11 P29 11 P29 C12 C12 C 0 1 N N N 21.314 9.260 24.607 4.385 -0.916 -0.052 C12 P29 12 P29 C13 C13 C 0 1 Y N N 21.257 8.715 26.016 5.429 0.171 -0.067 C13 P29 13 P29 N14 N14 N 0 1 Y N N 21.290 7.395 26.301 6.087 0.685 1.018 N14 P29 14 P29 C15 C15 C 0 1 Y N N 21.222 7.288 27.657 6.933 1.633 0.560 C15 P29 15 P29 N16 N16 N 0 1 Y N N 21.146 8.532 28.212 6.813 1.709 -0.737 N16 P29 16 P29 C17 C17 C 0 1 Y N N 21.166 9.454 27.212 5.899 0.818 -1.150 C17 P29 17 P29 N18 N18 N 0 1 N N N 23.221 5.892 21.351 -1.377 1.922 0.088 N18 P29 18 P29 C19 C19 C 0 1 Y N N 23.991 5.026 20.643 -2.724 2.284 0.001 C19 P29 19 P29 C20 C20 C 0 1 Y N N 23.997 4.927 19.249 -3.186 3.413 0.666 C20 P29 20 P29 C21 C21 C 0 1 Y N N 24.819 4.016 18.589 -4.517 3.768 0.577 C21 P29 21 P29 C22 C22 C 0 1 Y N N 25.653 3.185 19.332 -5.391 3.002 -0.173 C22 P29 22 P29 C23 C23 C 0 1 Y N N 25.650 3.267 20.723 -4.934 1.878 -0.837 C23 P29 23 P29 C24 C24 C 0 1 Y N N 24.823 4.181 21.375 -3.603 1.520 -0.757 C24 P29 24 P29 C25 C25 C 0 1 N N N 22.069 8.893 16.809 -3.798 -2.939 0.107 C25 P29 25 P29 N26 N26 N 0 1 N N N 22.661 8.854 15.813 -4.930 -3.030 0.130 N26 P29 26 P29 H02 H02 H 0 1 N N N 20.008 10.742 17.693 -1.691 -4.937 0.050 H02 P29 27 P29 HN10 HN10 H 0 0 N N N 20.467 10.054 22.449 2.246 -2.271 -0.016 HN10 P29 28 P29 H111 1H11 H 0 0 N N N 19.203 8.992 24.290 2.855 0.341 -0.901 H111 P29 29 P29 H112 2H11 H 0 0 N N N 20.236 7.570 23.842 2.893 0.329 0.878 H112 P29 30 P29 H121 1H12 H 0 0 N N N 22.266 8.977 24.133 4.522 -1.540 0.831 H121 P29 31 P29 H122 2H12 H 0 0 N N N 21.246 10.358 24.620 4.484 -1.527 -0.949 H122 P29 32 P29 HN14 HN14 H 0 0 N N N 21.352 6.643 25.645 5.968 0.418 1.943 HN14 P29 33 P29 H15 H15 H 0 1 N N N 21.227 6.360 28.209 7.598 2.229 1.167 H15 P29 34 P29 H17 H17 H 0 1 N N N 21.121 10.528 27.314 5.592 0.651 -2.172 H17 P29 35 P29 HN18 HN18 H 0 0 N N N 23.208 5.747 22.340 -0.694 2.607 0.160 HN18 P29 36 P29 H20 H20 H 0 1 N N N 23.350 5.571 18.671 -2.505 4.011 1.253 H20 P29 37 P29 H21 H21 H 0 1 N N N 24.809 3.955 17.511 -4.877 4.645 1.095 H21 P29 38 P29 H22 H22 H 0 1 N N N 26.300 2.479 18.832 -6.432 3.282 -0.240 H22 P29 39 P29 H23 H23 H 0 1 N N N 26.292 2.618 21.300 -5.619 1.281 -1.421 H23 P29 40 P29 H24 H24 H 0 1 N N N 24.827 4.234 22.454 -3.246 0.645 -1.280 H24 P29 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 P29 N01 C02 DOUB Y N 1 P29 N01 N05 SING Y N 2 P29 C02 C03 SING Y N 3 P29 C02 H02 SING N N 4 P29 C03 C25 SING N N 5 P29 C03 C04 DOUB Y N 6 P29 C04 N06 SING Y N 7 P29 C04 N05 SING Y N 8 P29 N05 C09 SING Y N 9 P29 N06 C07 DOUB Y N 10 P29 C07 N18 SING N N 11 P29 C07 N08 SING Y N 12 P29 N08 C09 DOUB Y N 13 P29 C09 N10 SING N N 14 P29 N10 C11 SING N N 15 P29 N10 HN10 SING N N 16 P29 C11 C12 SING N N 17 P29 C11 H111 SING N N 18 P29 C11 H112 SING N N 19 P29 C12 C13 SING N N 20 P29 C12 H121 SING N N 21 P29 C12 H122 SING N N 22 P29 C13 N14 SING Y N 23 P29 C13 C17 DOUB Y N 24 P29 N14 C15 SING Y N 25 P29 N14 HN14 SING N N 26 P29 C15 N16 DOUB Y N 27 P29 C15 H15 SING N N 28 P29 N16 C17 SING Y N 29 P29 C17 H17 SING N N 30 P29 N18 C19 SING N N 31 P29 N18 HN18 SING N N 32 P29 C19 C20 SING Y N 33 P29 C19 C24 DOUB Y N 34 P29 C20 C21 DOUB Y N 35 P29 C20 H20 SING N N 36 P29 C21 C22 SING Y N 37 P29 C21 H21 SING N N 38 P29 C22 C23 DOUB Y N 39 P29 C22 H22 SING N N 40 P29 C23 C24 SING Y N 41 P29 C23 H23 SING N N 42 P29 C24 H24 SING N N 43 P29 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 P29 SMILES ACDLabs 10.04 "N#Cc4cnn1c4nc(nc1NCCc2cncn2)Nc3ccccc3" P29 SMILES_CANONICAL CACTVS 3.341 "N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12" P29 SMILES CACTVS 3.341 "N#Cc1cnn2c(NCCc3[nH]cnc3)nc(Nc4ccccc4)nc12" P29 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Nc2nc3c(cnn3c(n2)NCCc4cnc[nH]4)C#N" P29 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Nc2nc3c(cnn3c(n2)NCCc4cnc[nH]4)C#N" P29 InChI InChI 1.03 "InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)" P29 InChIKey InChI 1.03 IWUUKHQIKFHWIW-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 P29 "SYSTEMATIC NAME" ACDLabs 10.04 "4-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile" P29 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[2-(3H-imidazol-4-yl)ethylamino]-2-phenylazanyl-pyrazolo[5,1-f][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 P29 "Create component" 2007-05-11 RCSB P29 "Modify descriptor" 2011-06-04 RCSB #