data_J3H # _chem_comp.id J3H _chem_comp.name "1-[(3~{R})-3-(4-azanylpyrazolo[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 "C13 H18 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-17 _chem_comp.pdbx_modified_date 2019-05-17 _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 274.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J3H _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 6QHO _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 J3H C1 C1 C 0 1 Y N N 85.100 76.443 4.814 -1.983 -0.179 0.306 C1 J3H 1 J3H C2 C2 C 0 1 Y N N 85.284 75.158 5.501 -3.115 0.206 -0.437 C2 J3H 2 J3H C3 C3 C 0 1 Y N N 84.666 73.983 4.833 -4.330 -0.468 -0.201 C3 J3H 3 J3H N N1 N 0 1 Y N N 83.998 74.181 3.672 -4.348 -1.433 0.711 N J3H 4 J3H C C4 C 0 1 Y N N 83.878 75.400 3.116 -3.259 -1.760 1.384 C J3H 5 J3H O O1 O 0 1 N N N 85.007 82.820 5.338 3.243 -1.688 -1.013 O J3H 6 J3H C10 C5 C 0 1 N N N 84.605 81.826 5.916 3.612 -0.679 -0.450 C10 J3H 7 J3H C11 C6 C 0 1 N N N 83.127 81.633 6.135 5.027 -0.574 0.058 C11 J3H 8 J3H C12 C7 C 0 1 N N N 82.622 82.889 6.812 5.782 -1.866 -0.263 C12 J3H 9 J3H C4 C8 C 0 1 Y N N 86.048 75.330 6.705 -2.711 1.251 -1.296 C4 J3H 10 J3H C5 C9 C 0 1 N N R 85.945 78.774 5.518 0.420 0.573 0.390 C5 J3H 11 J3H C6 C10 C 0 1 N N N 87.420 79.095 5.732 0.787 1.929 0.996 C6 J3H 12 J3H C7 C11 C 0 1 N N N 87.638 80.602 5.722 2.214 1.874 1.547 C7 J3H 13 J3H C8 C12 C 0 1 N N N 86.784 81.252 6.799 3.188 1.576 0.403 C8 J3H 14 J3H C9 C13 C 0 1 N N N 85.091 79.499 6.558 1.373 0.259 -0.767 C9 J3H 15 J3H N1 N2 N 0 1 Y N N 84.407 76.512 3.654 -2.103 -1.164 1.195 N1 J3H 16 J3H N2 N3 N 0 1 Y N N 85.738 77.304 5.610 -0.957 0.617 -0.109 N2 J3H 17 J3H N3 N4 N 0 1 Y N N 86.308 76.669 6.740 -1.445 1.483 -1.095 N3 J3H 18 J3H N4 N5 N 0 1 N N N 84.772 72.742 5.367 -5.473 -0.132 -0.899 N4 J3H 19 J3H N5 N6 N 0 1 N N N 85.434 80.905 6.398 2.756 0.347 -0.277 N5 J3H 20 J3H H1 H1 H 0 1 N N N 83.329 75.490 2.190 -3.319 -2.555 2.114 H1 J3H 21 J3H H2 H2 H 0 1 N N N 82.616 81.490 5.171 5.524 0.267 -0.424 H2 J3H 22 J3H H3 H3 H 0 1 N N N 82.950 80.758 6.778 5.015 -0.419 1.137 H3 J3H 23 J3H H4 H4 H 0 1 N N N 81.541 82.798 6.995 5.793 -2.020 -1.342 H4 J3H 24 J3H H5 H5 H 0 1 N N N 83.146 83.025 7.770 6.805 -1.789 0.104 H5 J3H 25 J3H H6 H6 H 0 1 N N N 82.812 83.757 6.163 5.284 -2.707 0.219 H6 J3H 26 J3H H7 H7 H 0 1 N N N 86.347 74.575 7.417 -3.344 1.770 -2.000 H7 J3H 27 J3H H8 H8 H 0 1 N N N 85.650 79.120 4.516 0.506 -0.202 1.153 H8 J3H 28 J3H H9 H9 H 0 1 N N N 87.743 78.688 6.701 0.724 2.699 0.227 H9 J3H 29 J3H H10 H10 H 0 1 N N N 88.012 78.637 4.926 0.094 2.165 1.804 H10 J3H 30 J3H H11 H11 H 0 1 N N N 88.699 80.819 5.916 2.466 2.833 1.999 H11 J3H 31 J3H H12 H12 H 0 1 N N N 87.355 81.006 4.739 2.283 1.087 2.299 H12 J3H 32 J3H H13 H13 H 0 1 N N N 87.019 80.841 7.792 3.186 2.405 -0.304 H13 J3H 33 J3H H14 H14 H 0 1 N N N 86.925 82.343 6.811 4.192 1.440 0.804 H14 J3H 34 J3H H15 H15 H 0 1 N N N 84.021 79.336 6.364 1.180 -0.747 -1.138 H15 J3H 35 J3H H16 H16 H 0 1 N N N 85.337 79.152 7.573 1.222 0.980 -1.571 H16 J3H 36 J3H H17 H17 H 0 1 N N N 84.301 72.084 4.779 -5.446 0.576 -1.562 H17 J3H 37 J3H H18 H18 H 0 1 N N N 85.737 72.492 5.440 -6.302 -0.604 -0.727 H18 J3H 38 # # 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 J3H C N1 DOUB Y N 1 J3H C N SING Y N 2 J3H N1 C1 SING Y N 3 J3H N C3 DOUB Y N 4 J3H C1 C2 DOUB Y N 5 J3H C1 N2 SING Y N 6 J3H C3 N4 SING N N 7 J3H C3 C2 SING Y N 8 J3H O C10 DOUB N N 9 J3H C2 C4 SING Y N 10 J3H C5 N2 SING N N 11 J3H C5 C6 SING N N 12 J3H C5 C9 SING N N 13 J3H N2 N3 SING Y N 14 J3H C7 C6 SING N N 15 J3H C7 C8 SING N N 16 J3H C10 C11 SING N N 17 J3H C10 N5 SING N N 18 J3H C11 C12 SING N N 19 J3H N5 C9 SING N N 20 J3H N5 C8 SING N N 21 J3H C4 N3 DOUB Y N 22 J3H C H1 SING N N 23 J3H C11 H2 SING N N 24 J3H C11 H3 SING N N 25 J3H C12 H4 SING N N 26 J3H C12 H5 SING N N 27 J3H C12 H6 SING N N 28 J3H C4 H7 SING N N 29 J3H C5 H8 SING N N 30 J3H C6 H9 SING N N 31 J3H C6 H10 SING N N 32 J3H C7 H11 SING N N 33 J3H C7 H12 SING N N 34 J3H C8 H13 SING N N 35 J3H C8 H14 SING N N 36 J3H C9 H15 SING N N 37 J3H C9 H16 SING N N 38 J3H N4 H17 SING N N 39 J3H N4 H18 SING N N 40 # # 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 J3H InChI InChI 1.03 "InChI=1S/C13H18N6O/c1-2-11(20)18-5-3-4-9(7-18)19-13-10(6-17-19)12(14)15-8-16-13/h6,8-9H,2-5,7H2,1H3,(H2,14,15,16)/t9-/m1/s1" J3H InChIKey InChI 1.03 VODQVZMDWITJDU-SECBINFHSA-N J3H SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCC[C@H](C1)n2ncc3c(N)ncnc23" J3H SMILES CACTVS 3.385 "CCC(=O)N1CCC[CH](C1)n2ncc3c(N)ncnc23" J3H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCC[C@H](C1)n2c3c(cn2)c(ncn3)N" J3H SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCCC(C1)n2c3c(cn2)c(ncn3)N" # _pdbx_chem_comp_identifier.comp_id J3H _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-azanylpyrazolo[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 J3H "Create component" 2019-01-17 EBI J3H "Initial release" 2019-05-22 RCSB ##