data_P63 # _chem_comp.id P63 _chem_comp.name "N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H16 N8 O" _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 384.394 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P63 _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 P63 N01 N01 N 0 1 Y N N 19.964 9.469 20.123 -3.459 -2.689 -0.385 N01 P63 1 P63 C02 C02 C 0 1 Y N N 20.229 9.776 18.826 -2.837 -3.834 -0.472 C02 P63 2 P63 C03 C03 C 0 1 Y N N 21.205 8.889 18.332 -1.452 -3.609 -0.338 C03 P63 3 P63 C04 C04 C 0 1 Y N N 21.513 8.016 19.443 -1.279 -2.227 -0.163 C04 P63 4 P63 N05 N05 N 0 1 Y N N 20.740 8.413 20.493 -2.528 -1.665 -0.193 N05 P63 5 P63 N06 N06 N 0 1 Y N N 22.346 6.974 19.612 -0.208 -1.449 0.011 N06 P63 6 P63 C07 C07 C 0 1 Y N N 22.382 6.367 20.793 -0.354 -0.140 0.154 C07 P63 7 P63 N08 N08 N 0 1 Y N N 21.630 6.747 21.822 -1.565 0.424 0.127 N08 P63 8 P63 C09 C09 C 0 1 Y N N 20.818 7.786 21.646 -2.648 -0.310 -0.044 C09 P63 9 P63 N10 N10 N 0 1 N N N 20.067 8.311 22.641 -3.886 0.281 -0.070 N10 P63 10 P63 C11 C11 C 0 1 Y N N 20.108 7.950 23.951 -3.996 1.675 -0.032 C11 P63 11 P63 C12 C12 C 0 1 Y N N 19.757 8.925 24.888 -3.045 2.466 -0.663 C12 P63 12 P63 C13 C13 C 0 1 Y N N 19.539 8.523 26.207 -3.157 3.842 -0.623 C13 P63 13 P63 C14 C14 C 0 1 Y N N 19.698 7.190 26.602 -4.215 4.432 0.044 C14 P63 14 P63 C15 C15 C 0 1 Y N N 20.195 6.252 25.693 -5.164 3.647 0.673 C15 P63 15 P63 C16 C16 C 0 1 Y N N 20.398 6.649 24.370 -5.061 2.270 0.632 C16 P63 16 P63 N17 N17 N 0 1 N N N 23.215 5.310 21.006 0.761 0.654 0.333 N17 P63 17 P63 C18 C18 C 0 1 Y N N 23.952 4.587 20.119 2.021 0.065 0.479 C18 P63 18 P63 C19 C19 C 0 1 Y N N 24.157 4.941 18.787 3.145 0.695 -0.037 C19 P63 19 P63 C20 C20 C 0 1 Y N N 24.993 4.222 17.935 4.394 0.108 0.110 C20 P63 20 P63 C21 C21 C 0 1 Y N N 25.658 3.111 18.440 4.515 -1.107 0.773 C21 P63 21 P63 C22 C22 C 0 1 Y N N 25.449 2.714 19.758 3.394 -1.731 1.285 C22 P63 22 P63 C23 C23 C 0 1 Y N N 24.593 3.441 20.585 2.150 -1.147 1.145 C23 P63 23 P63 C25 C25 C 0 1 N N N 21.724 8.857 16.997 -0.419 -4.600 -0.374 C25 P63 24 P63 N26 N26 N 0 1 N N N 22.128 8.901 15.911 0.401 -5.386 -0.403 N26 P63 25 P63 N27 N27 N 0 1 N N N 24.996 4.409 16.591 5.530 0.739 -0.409 N27 P63 26 P63 C28 C28 C 0 1 N N N 25.127 5.561 15.895 5.613 2.084 -0.407 C28 P63 27 P63 O29 O29 O 0 1 N N N 25.242 5.567 14.675 4.751 2.745 0.133 O29 P63 28 P63 C30 C30 C 0 1 N N N 25.138 6.888 16.653 6.778 2.768 -1.077 C30 P63 29 P63 H02 H02 H 0 1 N N N 19.765 10.573 18.264 -3.307 -4.795 -0.621 H02 P63 30 P63 HN10 HN10 H 0 0 N N N 19.421 9.032 22.389 -4.685 -0.268 -0.115 HN10 P63 31 P63 H12 H12 H 0 1 N N N 19.657 9.961 24.600 -2.218 2.006 -1.183 H12 P63 32 P63 H13 H13 H 0 1 N N N 19.241 9.258 26.940 -2.417 4.458 -1.113 H13 P63 33 P63 H14 H14 H 0 1 N N N 19.438 6.887 27.605 -4.300 5.508 0.074 H14 P63 34 P63 H15 H15 H 0 1 N N N 20.417 5.243 26.007 -5.989 4.111 1.193 H15 P63 35 P63 H16 H16 H 0 1 N N N 20.787 5.937 23.657 -5.805 1.658 1.120 H16 P63 36 P63 HN17 HN17 H 0 0 N N N 23.298 5.021 21.960 0.671 1.619 0.359 HN17 P63 37 P63 H19 H19 H 0 1 N N N 23.646 5.810 18.398 3.048 1.639 -0.552 H19 P63 38 P63 H21 H21 H 0 1 N N N 26.337 2.556 17.810 5.487 -1.564 0.887 H21 P63 39 P63 H22 H22 H 0 1 N N N 25.952 1.839 20.142 3.491 -2.676 1.800 H22 P63 40 P63 H23 H23 H 0 1 N N N 24.425 3.111 21.600 1.276 -1.635 1.551 H23 P63 41 P63 HN27 HN27 H 0 0 N N N 24.886 3.582 16.040 6.257 0.208 -0.770 HN27 P63 42 P63 H301 1H30 H 0 0 N N N 25.141 6.693 17.735 7.443 2.017 -1.503 H301 P63 43 P63 H302 2H30 H 0 0 N N N 26.039 7.458 16.381 6.410 3.419 -1.870 H302 P63 44 P63 H303 3H30 H 0 0 N N N 24.242 7.469 16.388 7.322 3.361 -0.342 H303 P63 45 # 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 P63 N01 C02 DOUB Y N 1 P63 N01 N05 SING Y N 2 P63 C02 C03 SING Y N 3 P63 C02 H02 SING N N 4 P63 C03 C25 SING N N 5 P63 C03 C04 DOUB Y N 6 P63 C04 N06 SING Y N 7 P63 C04 N05 SING Y N 8 P63 N05 C09 SING Y N 9 P63 N06 C07 DOUB Y N 10 P63 C07 N17 SING N N 11 P63 C07 N08 SING Y N 12 P63 N08 C09 DOUB Y N 13 P63 C09 N10 SING N N 14 P63 N10 C11 SING N N 15 P63 N10 HN10 SING N N 16 P63 C11 C16 DOUB Y N 17 P63 C11 C12 SING Y N 18 P63 C12 C13 DOUB Y N 19 P63 C12 H12 SING N N 20 P63 C13 C14 SING Y N 21 P63 C13 H13 SING N N 22 P63 C14 C15 DOUB Y N 23 P63 C14 H14 SING N N 24 P63 C15 C16 SING Y N 25 P63 C15 H15 SING N N 26 P63 C16 H16 SING N N 27 P63 N17 C18 SING N N 28 P63 N17 HN17 SING N N 29 P63 C18 C19 DOUB Y N 30 P63 C18 C23 SING Y N 31 P63 C19 C20 SING Y N 32 P63 C19 H19 SING N N 33 P63 C20 N27 SING N N 34 P63 C20 C21 DOUB Y N 35 P63 C21 C22 SING Y N 36 P63 C21 H21 SING N N 37 P63 C22 C23 DOUB Y N 38 P63 C22 H22 SING N N 39 P63 C23 H23 SING N N 40 P63 C25 N26 TRIP N N 41 P63 N27 C28 SING N N 42 P63 N27 HN27 SING N N 43 P63 C28 O29 DOUB N N 44 P63 C28 C30 SING N N 45 P63 C30 H301 SING N N 46 P63 C30 H302 SING N N 47 P63 C30 H303 SING N N 48 # 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 P63 SMILES ACDLabs 10.04 "O=C(Nc1cc(ccc1)Nc3nc2c(C#N)cnn2c(n3)Nc4ccccc4)C" P63 SMILES_CANONICAL CACTVS 3.341 "CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)c1" P63 SMILES CACTVS 3.341 "CC(=O)Nc1cccc(Nc2nc(Nc3ccccc3)n4ncc(C#N)c4n2)c1" P63 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1cccc(c1)Nc2nc3c(cnn3c(n2)Nc4ccccc4)C#N" P63 SMILES "OpenEye OEToolkits" 1.5.0 "CC(=O)Nc1cccc(c1)Nc2nc3c(cnn3c(n2)Nc4ccccc4)C#N" P63 InChI InChI 1.03 "InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)" P63 InChIKey InChI 1.03 QVKXQLGRDOMAGC-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 P63 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide" P63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[3-[(8-cyano-4-phenylazanyl-pyrazolo[1,5-e][1,3,5]triazin-2-yl)amino]phenyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P63 "Create component" 2007-05-11 RCSB P63 "Modify descriptor" 2011-06-04 RCSB #