data_7Y4 # _chem_comp.id 7Y4 _chem_comp.name "(3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-13 _chem_comp.pdbx_modified_date 2017-06-23 _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 430.549 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7Y4 _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 5U7L _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 7Y4 C4 C1 C 0 1 Y N N 16.217 6.840 22.054 3.997 -0.169 -1.424 C4 7Y4 1 7Y4 C7 C2 C 0 1 Y N N 14.244 3.485 18.070 -0.562 1.753 0.295 C7 7Y4 2 7Y4 C6 C3 C 0 1 Y N N 14.325 3.692 15.454 -1.842 3.946 -0.564 C6 7Y4 3 7Y4 C9 C4 C 0 1 Y N N 13.917 3.193 20.644 0.227 -0.670 0.935 C9 7Y4 4 7Y4 C13 C5 C 0 1 Y N N 15.303 3.033 17.292 0.011 3.030 0.448 C13 7Y4 5 7Y4 C20 C6 C 0 1 N N N 12.907 3.861 24.038 1.256 -4.140 0.572 C20 7Y4 6 7Y4 C21 C7 C 0 1 N N N 17.505 1.859 17.846 2.149 3.924 1.416 C21 7Y4 7 7Y4 C8 C8 C 0 1 Y N N 15.203 4.712 22.245 2.533 -1.359 0.061 C8 7Y4 8 7Y4 C18 C9 C 0 1 N N R 11.449 6.760 18.986 -4.664 -0.490 -0.765 C18 7Y4 9 7Y4 C16 C10 C 0 1 N N N 11.068 5.258 17.181 -2.626 0.117 -1.922 C16 7Y4 10 7Y4 C19 C11 C 0 1 N N N 17.847 8.469 24.304 7.127 0.491 -0.640 C19 7Y4 11 7Y4 C1 C12 C 0 1 Y N N 16.172 4.311 23.138 3.625 -2.068 0.564 C1 7Y4 12 7Y4 C2 C13 C 0 1 Y N N 15.220 5.969 21.705 2.728 -0.405 -0.939 C2 7Y4 13 7Y4 C3 C14 C 0 1 Y N N 17.178 5.188 23.502 4.890 -1.819 0.073 C3 7Y4 14 7Y4 C5 C15 C 0 1 Y N N 12.742 2.438 20.862 -0.915 -1.362 1.378 C5 7Y4 15 7Y4 C10 C16 C 0 1 Y N N 17.190 6.459 22.946 5.076 -0.875 -0.921 C10 7Y4 16 7Y4 C11 C17 C 0 1 Y N N 14.648 3.127 19.398 0.391 0.801 0.865 C11 7Y4 17 7Y4 C12 C18 C 0 1 Y N N 14.155 3.835 21.843 1.175 -1.622 0.581 C12 7Y4 18 7Y4 C14 C19 C 0 1 Y N N 13.168 4.105 17.416 -1.824 1.652 -0.314 C14 7Y4 19 7Y4 C15 C20 C 0 1 N N N 10.387 6.354 17.997 -3.738 -0.962 -1.909 C15 7Y4 20 7Y4 C17 C21 C 0 1 N N N 12.356 5.545 19.178 -3.784 0.415 0.118 C17 7Y4 21 7Y4 C22 C22 C 0 1 N N N 11.806 7.452 21.364 -5.867 -1.204 1.212 C22 7Y4 22 7Y4 C23 C23 C 0 1 N N N 9.905 8.353 20.110 -5.989 -2.515 -0.820 C23 7Y4 23 7Y4 C24 C24 C 0 1 N N N 18.268 7.442 23.286 6.459 -0.615 -1.460 C24 7Y4 24 7Y4 N25 N1 N 0 1 Y N N 12.265 2.604 22.105 -0.680 -2.644 1.299 N25 7Y4 25 7Y4 N26 N2 N 0 1 Y N N 15.407 3.103 15.971 -0.665 4.090 0.004 N26 7Y4 26 7Y4 N27 N3 N 0 1 Y N N 13.246 4.193 16.074 -2.417 2.768 -0.725 N27 7Y4 27 7Y4 N28 N4 N 0 1 Y N N 15.833 2.528 19.431 1.419 1.490 1.303 N28 7Y4 28 7Y4 N29 N5 N 0 1 Y N N 13.126 3.461 22.666 0.615 -2.844 0.806 N29 7Y4 29 7Y4 N30 N6 N 0 1 Y N N 16.232 2.501 18.149 1.214 2.853 1.062 N30 7Y4 30 7Y4 N31 N7 N 0 1 N N N 12.024 4.615 18.094 -2.432 0.423 -0.481 N31 7Y4 31 7Y4 N32 N8 N 0 1 N N N 10.821 7.186 20.270 -5.148 -1.642 0.008 N32 7Y4 32 7Y4 H1 H1 H 0 1 N N N 16.239 7.831 21.626 4.149 0.566 -2.201 H1 7Y4 33 7Y4 H2 H2 H 0 1 N N N 14.318 3.777 14.377 -2.360 4.828 -0.912 H2 7Y4 34 7Y4 H3 H3 H 0 1 N N N 12.007 3.363 24.427 1.782 -4.453 1.474 H3 7Y4 35 7Y4 H4 H4 H 0 1 N N N 13.777 3.573 24.647 0.497 -4.880 0.319 H4 7Y4 36 7Y4 H5 H5 H 0 1 N N N 12.771 4.952 24.085 1.965 -4.051 -0.251 H5 7Y4 37 7Y4 H6 H6 H 0 1 N N N 17.955 1.480 18.775 1.927 4.284 2.420 H6 7Y4 38 7Y4 H7 H7 H 0 1 N N N 17.337 1.022 17.152 3.169 3.542 1.384 H7 7Y4 39 7Y4 H8 H8 H 0 1 N N N 18.183 2.590 17.382 2.047 4.745 0.705 H8 7Y4 40 7Y4 H9 H9 H 0 1 N N N 12.040 7.589 18.570 -5.505 0.076 -1.166 H9 7Y4 41 7Y4 H10 H10 H 0 1 N N N 10.326 4.527 16.826 -1.709 -0.280 -2.358 H10 7Y4 42 7Y4 H11 H11 H 0 1 N N N 11.595 5.693 16.319 -2.957 1.004 -2.462 H11 7Y4 43 7Y4 H12 H12 H 0 1 N N N 18.685 9.153 24.503 7.195 0.179 0.402 H12 7Y4 44 7Y4 H13 H13 H 0 1 N N N 16.991 9.041 23.916 8.127 0.678 -1.030 H13 7Y4 45 7Y4 H14 H14 H 0 1 N N N 17.557 7.963 25.237 6.533 1.402 -0.708 H14 7Y4 46 7Y4 H15 H15 H 0 1 N N N 16.146 3.314 23.553 3.481 -2.807 1.338 H15 7Y4 47 7Y4 H16 H16 H 0 1 N N N 14.452 6.272 21.008 1.887 0.147 -1.332 H16 7Y4 48 7Y4 H17 H17 H 0 1 N N N 17.940 4.889 24.206 5.736 -2.366 0.461 H17 7Y4 49 7Y4 H18 H18 H 0 1 N N N 12.283 1.804 20.118 -1.832 -0.908 1.724 H18 7Y4 50 7Y4 H19 H19 H 0 1 N N N 10.100 7.201 17.357 -3.320 -1.944 -1.687 H19 7Y4 51 7Y4 H20 H20 H 0 1 N N N 9.496 5.966 18.512 -4.273 -0.975 -2.858 H20 7Y4 52 7Y4 H21 H21 H 0 1 N N N 12.165 5.077 20.155 -4.189 1.426 0.134 H21 7Y4 53 7Y4 H22 H22 H 0 1 N N N 13.413 5.844 19.115 -3.742 0.016 1.132 H22 7Y4 54 7Y4 H23 H23 H 0 1 N N N 11.270 7.760 22.274 -6.723 -0.594 0.921 H23 7Y4 55 7Y4 H24 H24 H 0 1 N N N 12.382 6.537 21.569 -6.214 -2.076 1.765 H24 7Y4 56 7Y4 H25 H25 H 0 1 N N N 12.491 8.254 21.053 -5.199 -0.616 1.841 H25 7Y4 57 7Y4 H26 H26 H 0 1 N N N 9.475 8.619 21.087 -5.410 -2.881 -1.668 H26 7Y4 58 7Y4 H27 H27 H 0 1 N N N 10.469 9.210 19.713 -6.334 -3.360 -0.224 H27 7Y4 59 7Y4 H28 H28 H 0 1 N N N 9.096 8.091 19.412 -6.849 -1.953 -1.184 H28 7Y4 60 7Y4 H29 H29 H 0 1 N N N 19.130 6.888 23.686 6.391 -0.304 -2.502 H29 7Y4 61 7Y4 H30 H30 H 0 1 N N N 18.564 7.966 22.365 7.053 -1.527 -1.391 H30 7Y4 62 # 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 7Y4 C6 N26 DOUB Y N 1 7Y4 C6 N27 SING Y N 2 7Y4 N26 C13 SING Y N 3 7Y4 N27 C14 DOUB Y N 4 7Y4 C16 C15 SING N N 5 7Y4 C16 N31 SING N N 6 7Y4 C13 C7 DOUB Y N 7 7Y4 C13 N30 SING Y N 8 7Y4 C14 C7 SING Y N 9 7Y4 C14 N31 SING N N 10 7Y4 C21 N30 SING N N 11 7Y4 C15 C18 SING N N 12 7Y4 C7 C11 SING Y N 13 7Y4 N31 C17 SING N N 14 7Y4 N30 N28 SING Y N 15 7Y4 C18 C17 SING N N 16 7Y4 C18 N32 SING N N 17 7Y4 C11 N28 DOUB Y N 18 7Y4 C11 C9 SING N N 19 7Y4 C23 N32 SING N N 20 7Y4 N32 C22 SING N N 21 7Y4 C9 C5 SING Y N 22 7Y4 C9 C12 DOUB Y N 23 7Y4 C5 N25 DOUB Y N 24 7Y4 C2 C4 DOUB Y N 25 7Y4 C2 C8 SING Y N 26 7Y4 C12 C8 SING N N 27 7Y4 C12 N29 SING Y N 28 7Y4 C4 C10 SING Y N 29 7Y4 N25 N29 SING Y N 30 7Y4 C8 C1 DOUB Y N 31 7Y4 N29 C20 SING N N 32 7Y4 C10 C24 SING N N 33 7Y4 C10 C3 DOUB Y N 34 7Y4 C1 C3 SING Y N 35 7Y4 C24 C19 SING N N 36 7Y4 C4 H1 SING N N 37 7Y4 C6 H2 SING N N 38 7Y4 C20 H3 SING N N 39 7Y4 C20 H4 SING N N 40 7Y4 C20 H5 SING N N 41 7Y4 C21 H6 SING N N 42 7Y4 C21 H7 SING N N 43 7Y4 C21 H8 SING N N 44 7Y4 C18 H9 SING N N 45 7Y4 C16 H10 SING N N 46 7Y4 C16 H11 SING N N 47 7Y4 C19 H12 SING N N 48 7Y4 C19 H13 SING N N 49 7Y4 C19 H14 SING N N 50 7Y4 C1 H15 SING N N 51 7Y4 C2 H16 SING N N 52 7Y4 C3 H17 SING N N 53 7Y4 C5 H18 SING N N 54 7Y4 C15 H19 SING N N 55 7Y4 C15 H20 SING N N 56 7Y4 C17 H21 SING N N 57 7Y4 C17 H22 SING N N 58 7Y4 C22 H23 SING N N 59 7Y4 C22 H24 SING N N 60 7Y4 C22 H25 SING N N 61 7Y4 C23 H26 SING N N 62 7Y4 C23 H27 SING N N 63 7Y4 C23 H28 SING N N 64 7Y4 C24 H29 SING N N 65 7Y4 C24 H30 SING N N 66 # 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 7Y4 SMILES ACDLabs 12.01 "c1c(ccc(c1)c2c(cnn2C)c3c4c(n(C)n3)ncnc4N5CCC(C5)N(C)C)CC" 7Y4 InChI InChI 1.03 "InChI=1S/C24H30N8/c1-6-16-7-9-17(10-8-16)22-19(13-27-30(22)4)21-20-23(31(5)28-21)25-15-26-24(20)32-12-11-18(14-32)29(2)3/h7-10,13,15,18H,6,11-12,14H2,1-5H3/t18-/m1/s1" 7Y4 InChIKey InChI 1.03 CRNMQZGODAGJNN-GOSISDBHSA-N 7Y4 SMILES_CANONICAL CACTVS 3.385 "CCc1ccc(cc1)c2n(C)ncc2c3nn(C)c4ncnc(N5CC[C@H](C5)N(C)C)c34" 7Y4 SMILES CACTVS 3.385 "CCc1ccc(cc1)c2n(C)ncc2c3nn(C)c4ncnc(N5CC[CH](C5)N(C)C)c34" 7Y4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccc(cc1)c2c(cnn2C)c3c4c(ncnc4N5CC[C@H](C5)N(C)C)n(n3)C" 7Y4 SMILES "OpenEye OEToolkits" 2.0.6 "CCc1ccc(cc1)c2c(cnn2C)c3c4c(ncnc4N5CCC(C5)N(C)C)n(n3)C" # 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 7Y4 "SYSTEMATIC NAME" ACDLabs 12.01 "(3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine" 7Y4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R})-1-[3-[5-(4-ethylphenyl)-1-methyl-pyrazol-4-yl]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-yl]-~{N},~{N}-dimethyl-pyrrolidin-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7Y4 "Create component" 2016-12-13 RCSB 7Y4 "Initial release" 2017-06-28 RCSB #