data_J0B # _chem_comp.id J0B _chem_comp.name "1-[(3~{R})-3-(4-azanyl-3-iodanyl-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 "C13 H17 I N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-10 _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 400.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J0B _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 6QFT _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 J0B C12 C1 C 0 1 N N N -22.054 14.351 -6.565 7.334 -0.059 1.570 C12 J0B 1 J0B C1 C2 C 0 1 Y N N -24.618 8.149 -4.736 -0.228 1.582 -0.316 C1 J0B 2 J0B C5 C3 C 0 1 N N R -25.560 10.441 -5.483 1.900 0.312 -0.764 C5 J0B 3 J0B N4 N1 N 0 1 N N N -24.060 4.427 -5.164 -3.828 1.945 0.422 N4 J0B 4 J0B C3 C4 C 0 1 Y N N -24.032 5.682 -4.655 -2.505 2.243 0.161 C3 J0B 5 J0B C10 C5 C 0 1 N N N -24.318 13.485 -6.123 4.982 -0.328 0.834 C10 J0B 6 J0B N2 N2 N 0 1 Y N N -25.285 8.985 -5.557 0.467 0.421 -0.479 N2 J0B 7 J0B C6 C6 C 0 1 N N N -27.061 10.675 -5.595 2.102 -0.419 -2.093 C6 J0B 8 J0B C11 C7 C 0 1 N N N -22.862 13.108 -6.263 6.420 -0.553 0.446 C11 J0B 9 J0B N N3 N 0 1 Y N N -23.405 5.959 -3.490 -2.089 3.503 0.108 N J0B 10 J0B C C8 C 0 1 Y N N -23.375 7.206 -2.980 -0.826 3.797 -0.146 C J0B 11 J0B O O1 O 0 1 N N N -24.632 14.590 -5.712 4.714 0.177 1.903 O J0B 12 J0B C2 C9 C 0 1 Y N N -24.689 6.811 -5.350 -1.564 1.218 -0.055 C2 J0B 13 J0B C4 C10 C 0 1 Y N N -25.469 7.063 -6.577 -1.619 -0.193 -0.078 C4 J0B 14 J0B C7 C11 C 0 1 N N N -27.375 12.166 -5.588 3.597 -0.505 -2.408 C7 J0B 15 J0B C8 C12 C 0 1 N N N -26.611 12.884 -6.694 4.302 -1.302 -1.306 C8 J0B 16 J0B C9 C13 C 0 1 N N N -24.861 11.156 -6.632 2.585 -0.476 0.357 C9 J0B 17 J0B I I1 I 0 1 N N N -25.980 5.542 -8.004 -3.332 -1.357 0.240 I J0B 18 J0B N1 N4 N 0 1 Y N N -23.952 8.275 -3.563 0.090 2.876 -0.348 N1 J0B 19 J0B N3 N5 N 0 1 Y N N -25.825 8.356 -6.704 -0.424 -0.649 -0.328 N3 J0B 20 J0B N5 N6 N 0 1 N N N -25.211 12.558 -6.462 3.993 -0.689 -0.008 N5 J0B 21 J0B H1 H1 H 0 1 N N N -20.992 14.083 -6.668 7.165 1.005 1.735 H1 J0B 22 J0B H2 H2 H 0 1 N N N -22.411 14.801 -7.503 7.115 -0.608 2.485 H2 J0B 23 J0B H3 H3 H 0 1 N N N -22.171 15.073 -5.744 8.375 -0.221 1.289 H3 J0B 24 J0B H4 H4 H 0 1 N N N -25.197 10.844 -4.526 2.335 1.309 -0.827 H4 J0B 25 J0B H5 H5 H 0 1 N N N -23.566 3.808 -4.554 -4.467 2.660 0.569 H5 J0B 26 J0B H6 H6 H 0 1 N N N -25.009 4.123 -5.250 -4.119 1.020 0.458 H6 J0B 27 J0B H7 H7 H 0 1 N N N -27.566 10.196 -4.743 1.687 -1.425 -2.022 H7 J0B 28 J0B H8 H8 H 0 1 N N N -27.426 10.233 -6.534 1.594 0.127 -2.889 H8 J0B 29 J0B H9 H9 H 0 1 N N N -22.746 12.385 -7.084 6.640 -0.003 -0.469 H9 J0B 30 J0B H10 H10 H 0 1 N N N -22.507 12.657 -5.325 6.590 -1.617 0.281 H10 J0B 31 J0B H11 H11 H 0 1 N N N -22.856 7.358 -2.045 -0.532 4.836 -0.180 H11 J0B 32 J0B H12 H12 H 0 1 N N N -27.086 12.591 -4.615 3.739 -1.004 -3.367 H12 J0B 33 J0B H13 H13 H 0 1 N N N -28.455 12.308 -5.744 4.016 0.500 -2.456 H13 J0B 34 J0B H14 H14 H 0 1 N N N -26.770 13.971 -6.630 3.947 -2.332 -1.317 H14 J0B 35 J0B H15 H15 H 0 1 N N N -26.933 12.524 -7.682 5.379 -1.282 -1.473 H15 J0B 36 J0B H16 H16 H 0 1 N N N -25.223 10.780 -7.600 2.529 0.089 1.288 H16 J0B 37 J0B H17 H17 H 0 1 N N N -23.772 11.018 -6.569 2.090 -1.439 0.482 H17 J0B 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 J0B I C4 SING N N 1 J0B N3 C4 DOUB Y N 2 J0B N3 N2 SING Y N 3 J0B C8 N5 SING N N 4 J0B C8 C7 SING N N 5 J0B C9 N5 SING N N 6 J0B C9 C5 SING N N 7 J0B C4 C2 SING Y N 8 J0B C12 C11 SING N N 9 J0B N5 C10 SING N N 10 J0B C11 C10 SING N N 11 J0B C10 O DOUB N N 12 J0B C6 C7 SING N N 13 J0B C6 C5 SING N N 14 J0B N2 C5 SING N N 15 J0B N2 C1 SING Y N 16 J0B C2 C1 DOUB Y N 17 J0B C2 C3 SING Y N 18 J0B N4 C3 SING N N 19 J0B C1 N1 SING Y N 20 J0B C3 N DOUB Y N 21 J0B N1 C DOUB Y N 22 J0B N C SING Y N 23 J0B C12 H1 SING N N 24 J0B C12 H2 SING N N 25 J0B C12 H3 SING N N 26 J0B C5 H4 SING N N 27 J0B N4 H5 SING N N 28 J0B N4 H6 SING N N 29 J0B C6 H7 SING N N 30 J0B C6 H8 SING N N 31 J0B C11 H9 SING N N 32 J0B C11 H10 SING N N 33 J0B C H11 SING N N 34 J0B C7 H12 SING N N 35 J0B C7 H13 SING N N 36 J0B C8 H14 SING N N 37 J0B C8 H15 SING N N 38 J0B C9 H16 SING N N 39 J0B C9 H17 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 J0B InChI InChI 1.03 "InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1" J0B InChIKey InChI 1.03 CBMKHVATJGHRQV-MRVPVSSYSA-N J0B SMILES_CANONICAL CACTVS 3.385 "CCC(=O)N1CCC[C@H](C1)n2nc(I)c3c(N)ncnc23" J0B SMILES CACTVS 3.385 "CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23" J0B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCC[C@H](C1)n2c3c(c(ncn3)N)c(n2)I" J0B SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)N1CCCC(C1)n2c3c(c(ncn3)N)c(n2)I" # _pdbx_chem_comp_identifier.comp_id J0B _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-iodanyl-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 J0B "Create component" 2019-01-10 EBI J0B "Initial release" 2019-05-22 RCSB ##