data_E63 # _chem_comp.id E63 _chem_comp.name "6-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-(phenylamino)pyrimidin-2-yl}amino)-1,2-dihydro-3H-indazol-3-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H21 N9 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-09 _chem_comp.pdbx_modified_date 2012-08-24 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 439.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E63 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4FV8 _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 E63 O O O 0 1 N N N -11.111 3.277 14.935 -7.254 -2.079 -0.421 O E63 1 E63 C1 C1 C 0 1 N N N -11.602 3.161 16.051 -6.328 -1.454 0.061 C1 E63 2 E63 C3 C3 C 0 1 Y N N -12.932 3.467 16.564 -4.896 -1.721 -0.144 C3 E63 3 E63 C4 C4 C 0 1 Y N N -14.060 3.957 15.936 -4.193 -2.675 -0.879 C4 E63 4 E63 C5 C5 C 0 1 Y N N -15.209 4.147 16.699 -2.827 -2.670 -0.874 C5 E63 5 E63 C6 C6 C 0 1 Y N N -15.239 3.848 18.098 -2.129 -1.715 -0.138 C6 E63 6 E63 C23 C23 C 0 1 Y N N -14.095 3.380 18.729 -2.813 -0.758 0.601 C23 E63 7 E63 C2 C2 C 0 1 Y N N -12.959 3.176 17.948 -4.198 -0.753 0.603 C2 E63 8 E63 N2 N2 N 0 1 N N N -11.706 2.672 18.366 -5.141 0.052 1.223 N2 E63 9 E63 N1 N1 N 0 1 N N N -10.871 2.666 17.183 -6.424 -0.387 0.878 N1 E63 10 E63 N3 N3 N 0 1 N N N -16.459 3.782 18.774 -0.736 -1.721 -0.141 N3 E63 11 E63 C7 C7 C 0 1 Y N N -17.726 3.502 18.318 -0.037 -0.524 -0.079 C7 E63 12 E63 N9 N9 N 0 1 Y N N -18.767 3.878 19.154 -0.707 0.616 -0.131 N9 E63 13 E63 C22 C22 C 0 1 Y N N -20.012 3.661 18.648 -0.077 1.782 -0.074 C22 E63 14 E63 C15 C15 C 0 1 Y N N -20.264 3.082 17.371 1.304 1.799 0.041 C15 E63 15 E63 N8 N8 N 0 1 N N N -21.553 2.893 16.854 2.005 3.013 0.103 N8 E63 16 E63 C16 C16 C 0 1 Y N N -22.452 3.903 16.487 1.332 4.219 -0.102 C16 E63 17 E63 C21 C21 C 0 1 Y N N -22.260 5.263 16.899 1.641 5.329 0.674 C21 E63 18 E63 C20 C20 C 0 1 Y N N -23.295 6.177 16.710 0.974 6.521 0.467 C20 E63 19 E63 C19 C19 C 0 1 Y N N -24.498 5.790 16.098 0.000 6.609 -0.511 C19 E63 20 E63 C18 C18 C 0 1 Y N N -24.656 4.471 15.643 -0.310 5.506 -1.285 C18 E63 21 E63 C17 C17 C 0 1 Y N N -23.644 3.525 15.827 0.357 4.313 -1.088 C17 E63 22 E63 C8 C8 C 0 1 Y N N -19.118 2.688 16.619 1.983 0.573 0.093 C8 E63 23 E63 N4 N4 N 0 1 Y N N -17.864 2.926 17.083 1.283 -0.553 0.036 N4 E63 24 E63 N5 N5 N 0 1 N N N -19.241 1.965 15.439 3.366 0.538 0.213 N5 E63 25 E63 C9 C9 C 0 1 Y N N -18.228 1.465 14.592 4.029 -0.685 0.274 C9 E63 26 E63 C11 C11 C 0 1 Y N N -16.883 1.828 14.412 3.451 -1.918 0.228 C11 E63 27 E63 C10 C10 C 0 1 Y N N -16.408 0.967 13.384 4.469 -2.871 0.319 C10 E63 28 E63 N7 N7 N 0 1 Y N N -17.375 0.143 12.982 5.614 -2.247 0.417 N7 E63 29 E63 N6 N6 N 0 1 Y N N -18.450 0.457 13.708 5.370 -0.868 0.385 N6 E63 30 E63 C12 C12 C 0 1 N N N -15.098 0.942 12.767 4.279 -4.366 0.309 C12 E63 31 E63 C14 C14 C 0 1 N N N -13.913 1.183 13.672 4.189 -5.057 -1.054 C14 E63 32 E63 C13 C13 C 0 1 N N N -14.328 2.245 12.664 2.935 -4.904 -0.189 C13 E63 33 E63 H4 H4 H 0 1 N N N -14.051 4.187 14.881 -4.729 -3.418 -1.452 H4 E63 34 E63 H5 H5 H 0 1 N N N -16.100 4.530 16.223 -2.285 -3.410 -1.445 H5 E63 35 E63 H21 H21 H 0 1 N N N -14.085 3.180 19.790 -2.268 -0.020 1.170 H21 E63 36 E63 H3 H3 H 0 1 N N N -11.806 1.745 18.727 -4.942 0.803 1.803 H3 E63 37 E63 H2 H2 H 0 1 N N N -9.919 2.360 17.158 -7.253 0.015 1.181 H2 E63 38 E63 H6 H6 H 0 1 N N N -16.402 3.970 19.755 -0.255 -2.562 -0.186 H6 E63 39 E63 H20 H20 H 0 1 N N N -20.861 3.945 19.252 -0.634 2.706 -0.117 H20 E63 40 E63 H14 H14 H 0 1 N N N -21.860 1.949 16.736 2.957 3.014 0.290 H14 E63 41 E63 H19 H19 H 0 1 N N N -21.328 5.574 17.348 2.401 5.261 1.438 H19 E63 42 E63 H18 H18 H 0 1 N N N -23.170 7.198 17.039 1.213 7.384 1.070 H18 E63 43 E63 H17 H17 H 0 1 N N N -25.299 6.504 15.978 -0.520 7.543 -0.670 H17 E63 44 E63 H16 H16 H 0 1 N N N -25.570 4.184 15.145 -1.068 5.580 -2.050 H16 E63 45 E63 H15 H15 H 0 1 N N N -23.771 2.514 15.468 0.115 3.452 -1.693 H15 E63 46 E63 H7 H7 H 0 1 N N N -20.178 1.772 15.149 3.871 1.366 0.254 H7 E63 47 E63 H8 H8 H 0 1 N N N -16.331 2.593 14.938 2.395 -2.122 0.138 H8 E63 48 E63 H1 H1 H 0 1 N N N -19.332 -0.004 13.611 6.040 -0.168 0.439 H1 E63 49 E63 H9 H9 H 0 1 N N N -14.941 0.225 11.947 4.770 -4.908 1.117 H9 E63 50 E63 H12 H12 H 0 1 N N N -12.982 0.616 13.522 4.267 -4.430 -1.942 H12 E63 51 E63 H13 H13 H 0 1 N N N -14.068 1.355 14.747 4.621 -6.054 -1.142 H13 E63 52 E63 H11 H11 H 0 1 N N N -13.699 2.445 11.784 2.543 -5.800 0.291 H11 E63 53 E63 H10 H10 H 0 1 N N N -14.785 3.184 13.009 2.189 -4.176 -0.509 H10 E63 54 # 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 E63 C13 C12 SING N N 1 E63 C13 C14 SING N N 2 E63 C12 C10 SING N N 3 E63 C12 C14 SING N N 4 E63 N7 C10 DOUB Y N 5 E63 N7 N6 SING Y N 6 E63 C10 C11 SING Y N 7 E63 N6 C9 SING Y N 8 E63 C11 C9 DOUB Y N 9 E63 C9 N5 SING N N 10 E63 O C1 DOUB N N 11 E63 N5 C8 SING N N 12 E63 C18 C17 DOUB Y N 13 E63 C18 C19 SING Y N 14 E63 C17 C16 SING Y N 15 E63 C4 C3 DOUB Y N 16 E63 C4 C5 SING Y N 17 E63 C1 C3 SING N N 18 E63 C1 N1 SING N N 19 E63 C19 C20 DOUB Y N 20 E63 C16 N8 SING N N 21 E63 C16 C21 DOUB Y N 22 E63 C3 C2 SING Y N 23 E63 C8 N4 DOUB Y N 24 E63 C8 C15 SING Y N 25 E63 C5 C6 DOUB Y N 26 E63 C20 C21 SING Y N 27 E63 N8 C15 SING N N 28 E63 N4 C7 SING Y N 29 E63 N1 N2 SING N N 30 E63 C15 C22 DOUB Y N 31 E63 C2 N2 SING N N 32 E63 C2 C23 DOUB Y N 33 E63 C6 C23 SING Y N 34 E63 C6 N3 SING N N 35 E63 C7 N3 SING N N 36 E63 C7 N9 DOUB Y N 37 E63 C22 N9 SING Y N 38 E63 C4 H4 SING N N 39 E63 C5 H5 SING N N 40 E63 C23 H21 SING N N 41 E63 N2 H3 SING N N 42 E63 N1 H2 SING N N 43 E63 N3 H6 SING N N 44 E63 C22 H20 SING N N 45 E63 N8 H14 SING N N 46 E63 C21 H19 SING N N 47 E63 C20 H18 SING N N 48 E63 C19 H17 SING N N 49 E63 C18 H16 SING N N 50 E63 C17 H15 SING N N 51 E63 N5 H7 SING N N 52 E63 C11 H8 SING N N 53 E63 N6 H1 SING N N 54 E63 C12 H9 SING N N 55 E63 C14 H12 SING N N 56 E63 C14 H13 SING N N 57 E63 C13 H11 SING N N 58 E63 C13 H10 SING N N 59 # 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 E63 SMILES ACDLabs 12.01 "O=C2c1ccc(cc1NN2)Nc6nc(Nc3cc(nn3)C4CC4)c(Nc5ccccc5)cn6" E63 InChI InChI 1.03 "InChI=1S/C23H21N9O/c33-22-16-9-8-15(10-18(16)30-32-22)26-23-24-12-19(25-14-4-2-1-3-5-14)21(28-23)27-20-11-17(29-31-20)13-6-7-13/h1-5,8-13,25H,6-7H2,(H2,30,32,33)(H3,24,26,27,28,29,31)" E63 InChIKey InChI 1.03 IDHDCLHNVFXALQ-UHFFFAOYSA-N E63 SMILES_CANONICAL CACTVS 3.370 "O=C1NNc2cc(Nc3ncc(Nc4ccccc4)c(Nc5[nH]nc(c5)C6CC6)n3)ccc12" E63 SMILES CACTVS 3.370 "O=C1NNc2cc(Nc3ncc(Nc4ccccc4)c(Nc5[nH]nc(c5)C6CC6)n3)ccc12" E63 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Nc2cnc(nc2Nc3cc(n[nH]3)C4CC4)Nc5ccc6c(c5)NNC6=O" E63 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)Nc2cnc(nc2Nc3cc(n[nH]3)C4CC4)Nc5ccc6c(c5)NNC6=O" # 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 E63 "SYSTEMATIC NAME" ACDLabs 12.01 "6-({4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-(phenylamino)pyrimidin-2-yl}amino)-1,2-dihydro-3H-indazol-3-one" E63 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[[4-[(3-cyclopropyl-1H-pyrazol-5-yl)amino]-5-phenylazanyl-pyrimidin-2-yl]amino]-1,2-dihydroindazol-3-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E63 "Create component" 2012-07-09 RCSB E63 "Initial release" 2012-08-24 RCSB #