data_862 # _chem_comp.id 862 _chem_comp.name "1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H25 N9 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-28 _chem_comp.pdbx_modified_date 2019-02-22 _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 459.504 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 862 _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 6IB2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 862 N N1 N 0 1 Y N N -23.063 6.549 -3.115 -1.964 -4.678 -0.255 N 862 1 862 C C1 C 0 1 Y N N -22.982 7.767 -2.541 -3.170 -4.208 -0.522 C 862 2 862 O O1 O 0 1 N N N -30.112 4.075 -13.582 8.061 3.280 -0.773 O 862 3 862 C1 C2 C 0 1 Y N N -24.145 8.859 -4.263 -2.459 -2.021 -0.443 C1 862 4 862 C10 C3 C 0 1 Y N N -28.907 5.427 -12.081 6.789 1.482 -0.023 C10 862 5 862 C11 C4 C 0 1 Y N N -28.437 4.357 -11.340 6.772 0.262 0.663 C11 862 6 862 C12 C5 C 0 1 Y N N -27.592 4.588 -10.262 5.592 -0.434 0.797 C12 862 7 862 C13 C6 C 0 1 N N N -29.819 5.211 -13.248 8.047 2.226 -0.174 C13 862 8 862 C14 C7 C 0 1 N N N -30.344 6.417 -13.967 9.322 1.678 0.415 C14 862 9 862 C15 C8 C 0 1 N N R -24.964 11.231 -4.916 -3.541 0.226 -0.741 C15 862 10 862 C16 C9 C 0 1 N N N -26.448 11.539 -4.775 -3.250 1.070 -1.985 C16 862 11 862 C17 C10 C 0 1 N N N -26.662 13.044 -4.692 -4.450 1.972 -2.283 C17 862 12 862 C18 C11 C 0 1 N N N -26.077 13.743 -5.912 -4.680 2.917 -1.100 C18 862 13 862 C19 C12 C 0 1 N N N -24.437 11.919 -6.168 -3.760 1.152 0.459 C19 862 14 862 C2 C13 C 0 1 Y N N -24.270 7.558 -4.944 -1.158 -2.475 -0.156 C2 862 15 862 C20 C14 C 0 1 N N N -23.681 14.209 -5.832 -5.889 2.267 0.928 C20 862 16 862 C21 C15 C 0 1 N N N -22.659 14.203 -6.943 -6.963 3.261 0.571 C21 862 17 862 C22 C16 C 0 1 N N N -21.687 15.351 -6.764 -8.059 3.233 1.639 C22 862 18 862 C3 C17 C 0 1 Y N N -23.683 6.362 -4.302 -0.934 -3.859 -0.065 C3 862 19 862 C4 C18 C 0 1 Y N N -25.011 7.914 -6.167 -0.324 -1.282 -0.019 C4 862 20 862 C5 C19 C 0 1 Y N N -25.400 6.928 -7.210 1.128 -1.254 0.283 C5 862 21 862 C6 C20 C 0 1 Y N N -26.383 7.205 -8.143 1.997 -0.272 -0.082 C6 862 22 862 C7 C21 C 0 1 Y N N -27.183 5.862 -9.873 4.417 0.074 0.253 C7 862 23 862 C8 C22 C 0 1 Y N N -27.678 6.908 -10.648 4.429 1.286 -0.429 C8 862 24 862 C9 C23 C 0 1 Y N N -28.524 6.710 -11.731 5.604 1.989 -0.569 C9 862 25 862 N1 N2 N 0 1 Y N N -23.495 8.892 -3.075 -3.426 -2.922 -0.617 N1 862 26 862 N2 N3 N 0 1 Y N N -24.758 9.767 -5.051 -2.405 -0.660 -0.475 N2 862 27 862 N3 N4 N 0 1 Y N N -25.308 9.225 -6.235 -1.096 -0.240 -0.213 N3 862 28 862 N4 N5 N 0 1 N N N -23.764 5.138 -4.878 0.324 -4.356 0.214 N4 862 29 862 N5 N6 N 0 1 Y N N -26.369 6.068 -8.835 3.221 -0.636 0.392 N5 862 30 862 N6 N7 N 0 1 Y N N -25.449 5.104 -8.401 3.045 -1.864 1.047 N6 862 31 862 N7 N8 N 0 1 Y N N -24.811 5.716 -7.305 1.803 -2.191 0.967 N7 862 32 862 N8 N9 N 0 1 N N N -24.679 13.338 -5.955 -4.816 2.117 0.125 N8 862 33 862 O1 O2 O 0 1 N N N -23.566 14.968 -4.884 -5.989 1.601 1.936 O1 862 34 862 H1 H1 H 0 1 N N N -22.473 7.845 -1.592 -3.978 -4.910 -0.669 H1 862 35 862 H2 H2 H 0 1 N N N -28.725 3.349 -11.598 7.684 -0.134 1.086 H2 862 36 862 H3 H3 H 0 1 N N N -27.235 3.739 -9.698 5.579 -1.376 1.326 H3 862 37 862 H4 H4 H 0 1 N N N -30.996 6.097 -14.793 10.144 2.362 0.203 H4 862 38 862 H5 H5 H 0 1 N N N -30.919 7.040 -13.266 9.207 1.571 1.494 H5 862 39 862 H6 H6 H 0 1 N N N -29.502 6.999 -14.370 9.536 0.704 -0.025 H6 862 40 862 H7 H7 H 0 1 N N N -24.425 11.608 -4.035 -4.437 -0.372 -0.909 H7 862 41 862 H8 H8 H 0 1 N N N -26.987 11.142 -5.648 -2.369 1.686 -1.808 H8 862 42 862 H9 H9 H 0 1 N N N -26.833 11.065 -3.860 -3.070 0.413 -2.835 H9 862 43 862 H10 H10 H 0 1 N N N -26.170 13.428 -3.786 -4.252 2.555 -3.182 H10 862 44 862 H11 H11 H 0 1 N N N -27.741 13.252 -4.640 -5.338 1.358 -2.436 H11 862 45 862 H12 H12 H 0 1 N N N -26.158 14.835 -5.806 -3.831 3.593 -1.002 H12 862 46 862 H13 H13 H 0 1 N N N -26.599 13.423 -6.826 -5.590 3.494 -1.265 H13 862 47 862 H14 H14 H 0 1 N N N -24.977 11.565 -7.059 -4.064 0.562 1.324 H14 862 48 862 H15 H15 H 0 1 N N N -23.361 11.725 -6.290 -2.836 1.684 0.684 H15 862 49 862 H16 H16 H 0 1 N N N -23.173 14.309 -7.910 -6.531 4.261 0.521 H16 862 50 862 H17 H17 H 0 1 N N N -22.106 13.252 -6.923 -7.392 3.002 -0.396 H17 862 51 862 H18 H18 H 0 1 N N N -20.948 15.337 -7.578 -8.836 3.953 1.381 H18 862 52 862 H19 H19 H 0 1 N N N -22.237 16.303 -6.785 -8.491 2.234 1.690 H19 862 53 862 H20 H20 H 0 1 N N N -21.171 15.247 -5.798 -7.630 3.493 2.607 H20 862 54 862 H21 H21 H 0 1 N N N -26.988 8.090 -8.273 1.761 0.623 -0.639 H21 862 55 862 H22 H22 H 0 1 N N N -27.391 7.918 -10.395 3.514 1.676 -0.851 H22 862 56 862 H23 H23 H 0 1 N N N -28.882 7.556 -12.299 5.612 2.930 -1.099 H23 862 57 862 H24 H24 H 0 1 N N N -23.311 4.464 -4.295 1.106 -3.795 0.090 H24 862 58 862 H25 H25 H 0 1 N N N -24.725 4.887 -4.993 0.426 -5.266 0.534 H25 862 59 # # 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 862 C14 C13 SING N N 1 862 O C13 DOUB N N 2 862 C13 C10 SING N N 3 862 C10 C9 DOUB Y N 4 862 C10 C11 SING Y N 5 862 C9 C8 SING Y N 6 862 C11 C12 DOUB Y N 7 862 C8 C7 DOUB Y N 8 862 C12 C7 SING Y N 9 862 C7 N5 SING N N 10 862 N5 N6 SING Y N 11 862 N5 C6 SING Y N 12 862 N6 N7 DOUB Y N 13 862 C6 C5 DOUB Y N 14 862 N7 C5 SING Y N 15 862 C5 C4 SING N N 16 862 C21 C22 SING N N 17 862 C21 C20 SING N N 18 862 N3 C4 DOUB Y N 19 862 N3 N2 SING Y N 20 862 C19 N8 SING N N 21 862 C19 C15 SING N N 22 862 C4 C2 SING Y N 23 862 N8 C18 SING N N 24 862 N8 C20 SING N N 25 862 C18 C17 SING N N 26 862 C20 O1 DOUB N N 27 862 N2 C15 SING N N 28 862 N2 C1 SING Y N 29 862 C2 C3 DOUB Y N 30 862 C2 C1 SING Y N 31 862 C15 C16 SING N N 32 862 N4 C3 SING N N 33 862 C16 C17 SING N N 34 862 C3 N SING Y N 35 862 C1 N1 DOUB Y N 36 862 N C DOUB Y N 37 862 N1 C SING Y N 38 862 C H1 SING N N 39 862 C11 H2 SING N N 40 862 C12 H3 SING N N 41 862 C14 H4 SING N N 42 862 C14 H5 SING N N 43 862 C14 H6 SING N N 44 862 C15 H7 SING N N 45 862 C16 H8 SING N N 46 862 C16 H9 SING N N 47 862 C17 H10 SING N N 48 862 C17 H11 SING N N 49 862 C18 H12 SING N N 50 862 C18 H13 SING N N 51 862 C19 H14 SING N N 52 862 C19 H15 SING N N 53 862 C21 H16 SING N N 54 862 C21 H17 SING N N 55 862 C22 H18 SING N N 56 862 C22 H19 SING N N 57 862 C22 H20 SING N N 58 862 C6 H21 SING N N 59 862 C8 H22 SING N N 60 862 C9 H23 SING N N 61 862 N4 H24 SING N N 62 862 N4 H25 SING N N 63 # # 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 862 InChI InChI 1.03 "InChI=1S/C23H25N9O2/c1-3-19(34)30-10-4-5-17(11-30)32-23-20(22(24)25-13-26-23)21(28-32)18-12-31(29-27-18)16-8-6-15(7-9-16)14(2)33/h6-9,12-13,17H,3-5,10-11H2,1-2H3,(H2,24,25,26)/t17-/m1/s1" 862 InChIKey InChI 1.03 DMPCFHLMZNTFEB-QGZVFWFLSA-N 862 SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(nn3)c4ccc(cc4)C(C)=O)c5c(N)ncnc25" 862 SMILES CACTVS 3.385 "CCC(=O)N1CCC[CH](C1)n2nc(c3cn(nn3)c4ccc(cc4)C(C)=O)c5c(N)ncnc25" 862 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cn(nn4)c5ccc(cc5)C(=O)C)c(ncn3)N" 862 SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)c5ccc(cc5)C(=O)C)c(ncn3)N" # _pdbx_chem_comp_identifier.comp_id 862 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-[(3~{R})-3-[4-azanyl-3-[1-(4-ethanoylphenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-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 862 "Create component" 2018-11-28 EBI 862 "Initial release" 2019-02-27 RCSB ##