data_JE4 # _chem_comp.id JE4 _chem_comp.name "6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H20 Cl2 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-05 _chem_comp.pdbx_modified_date 2019-02-08 _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 407.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JE4 _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 6MDB _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 JE4 C1 C1 C 0 1 Y N N 21.837 40.584 4.384 0.369 -0.053 -0.558 C1 JE4 1 JE4 C2 C2 C 0 1 Y N N 23.074 39.978 4.622 -0.488 -1.118 -0.877 C2 JE4 2 JE4 C3 C3 C 0 1 N N N 24.054 41.151 2.864 -2.319 0.180 -0.322 C3 JE4 3 JE4 O1 O1 O 0 1 N N N 20.587 42.123 3.126 0.520 2.113 0.176 O1 JE4 4 JE4 C11 C4 C 0 1 N N N 28.597 42.058 0.076 -7.009 0.805 -0.052 C11 JE4 5 JE4 C12 C5 C 0 1 Y N N 20.950 40.069 5.264 1.730 -0.527 -0.800 C12 JE4 6 JE4 C13 C6 C 0 1 Y N N 19.506 40.270 5.438 2.979 0.247 -0.604 C13 JE4 7 JE4 C14 C7 C 0 1 Y N N 18.950 40.685 6.654 4.044 -0.310 0.104 C14 JE4 8 JE4 C15 C8 C 0 1 Y N N 17.560 40.881 6.799 5.206 0.418 0.284 C15 JE4 9 JE4 C16 C9 C 0 1 Y N N 16.676 40.682 5.717 5.312 1.696 -0.237 C16 JE4 10 JE4 C17 C10 C 0 1 Y N N 17.215 40.237 4.488 4.258 2.252 -0.940 C17 JE4 11 JE4 C18 C11 C 0 1 Y N N 18.615 40.028 4.353 3.095 1.533 -1.131 C18 JE4 12 JE4 C10 C12 C 0 1 N N N 25.408 42.747 1.438 -4.572 -0.294 -1.211 C10 JE4 13 JE4 C4 C13 C 0 1 N N N 21.675 41.574 3.289 -0.191 1.166 -0.110 C4 JE4 14 JE4 C5 C14 C 0 1 N N N 22.600 42.696 1.373 -2.155 2.495 0.460 C5 JE4 15 JE4 C6 C15 C 0 1 N N N 26.254 40.428 1.925 -4.275 1.011 0.934 C6 JE4 16 JE4 C7 C16 C 0 1 N N N 27.672 40.965 2.197 -5.292 0.092 1.618 C7 JE4 17 JE4 C8 C17 C 0 1 N N N 28.011 42.304 1.470 -6.308 -0.398 0.582 C8 JE4 18 JE4 C9 C18 C 0 1 N N N 26.840 43.308 1.366 -5.586 -1.199 -0.504 C9 JE4 19 JE4 N1 N1 N 0 1 N N N 24.186 40.275 3.838 -1.812 -0.955 -0.744 N1 JE4 20 JE4 N2 N2 N 0 1 N N N 22.783 41.775 2.521 -1.536 1.252 -0.007 N2 JE4 21 JE4 N3 N3 N 0 1 N N N 25.200 41.442 2.102 -3.681 0.296 -0.203 N3 JE4 22 JE4 N4 N4 N 0 1 N N N 29.054 42.966 2.233 -7.304 -1.253 1.241 N4 JE4 23 JE4 N5 N5 N 0 1 Y N N 23.033 39.157 5.631 0.298 -2.152 -1.280 N5 JE4 24 JE4 N6 N6 N 0 1 Y N N 21.744 39.240 6.034 1.641 -1.767 -1.224 N6 JE4 25 JE4 CL1 CL1 CL 0 0 N N N 16.970 41.467 8.303 6.533 -0.272 1.164 CL1 JE4 26 JE4 CL2 CL2 CL 0 0 N N N 20.010 41.007 7.964 3.911 -1.912 0.758 CL2 JE4 27 JE4 H1 H1 H 0 1 N N N 29.430 41.344 0.149 -6.270 1.441 -0.540 H1 JE4 28 JE4 H2 H2 H 0 1 N N N 27.818 41.646 -0.582 -7.732 0.457 -0.789 H2 JE4 29 JE4 H3 H3 H 0 1 N N N 28.964 43.008 -0.340 -7.524 1.375 0.721 H3 JE4 30 JE4 H4 H4 H 0 1 N N N 15.617 40.865 5.825 6.220 2.261 -0.094 H4 JE4 31 JE4 H5 H5 H 0 1 N N N 16.561 40.055 3.648 4.346 3.250 -1.343 H5 JE4 32 JE4 H6 H6 H 0 1 N N N 19.010 39.679 3.410 2.274 1.969 -1.680 H6 JE4 33 JE4 H7 H7 H 0 1 N N N 24.795 43.487 1.974 -3.987 -0.883 -1.917 H7 JE4 34 JE4 H8 H8 H 0 1 N N N 25.044 42.648 0.405 -5.097 0.500 -1.744 H8 JE4 35 JE4 H9 H9 H 0 1 N N N 21.552 43.028 1.332 -2.262 2.463 1.544 H9 JE4 36 JE4 H10 H10 H 0 1 N N N 23.257 43.570 1.496 -1.525 3.341 0.182 H10 JE4 37 JE4 H11 H11 H 0 1 N N N 22.856 42.174 0.439 -3.137 2.608 0.001 H11 JE4 38 JE4 H12 H12 H 0 1 N N N 26.057 39.596 2.618 -4.777 1.911 0.578 H12 JE4 39 JE4 H13 H13 H 0 1 N N N 26.213 40.060 0.889 -3.494 1.283 1.644 H13 JE4 40 JE4 H14 H14 H 0 1 N N N 28.396 40.204 1.869 -4.775 -0.764 2.052 H14 JE4 41 JE4 H15 H15 H 0 1 N N N 27.775 41.127 3.280 -5.810 0.642 2.404 H15 JE4 42 JE4 H16 H16 H 0 1 N N N 26.940 43.831 0.403 -6.313 -1.566 -1.228 H16 JE4 43 JE4 H17 H17 H 0 1 N N N 26.952 44.030 2.189 -5.066 -2.042 -0.049 H17 JE4 44 JE4 H18 H18 H 0 1 N N N 28.724 43.152 3.158 -7.987 -1.589 0.578 H18 JE4 45 JE4 H19 H19 H 0 1 N N N 29.859 42.375 2.279 -6.860 -2.021 1.722 H19 JE4 46 JE4 H21 H21 H 0 1 N N N 23.772 38.602 6.014 -0.024 -3.022 -1.562 H21 JE4 47 # 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 JE4 C11 C8 SING N N 1 JE4 C9 C10 SING N N 2 JE4 C9 C8 SING N N 3 JE4 C5 N2 SING N N 4 JE4 C10 N3 SING N N 5 JE4 C8 C7 SING N N 6 JE4 C8 N4 SING N N 7 JE4 C6 N3 SING N N 8 JE4 C6 C7 SING N N 9 JE4 N3 C3 SING N N 10 JE4 N2 C3 SING N N 11 JE4 N2 C4 SING N N 12 JE4 C3 N1 DOUB N N 13 JE4 O1 C4 DOUB N N 14 JE4 C4 C1 SING N N 15 JE4 N1 C2 SING N N 16 JE4 C18 C17 DOUB Y N 17 JE4 C18 C13 SING Y N 18 JE4 C1 C2 DOUB Y N 19 JE4 C1 C12 SING Y N 20 JE4 C17 C16 SING Y N 21 JE4 C2 N5 SING Y N 22 JE4 C12 C13 SING N N 23 JE4 C12 N6 DOUB Y N 24 JE4 C13 C14 DOUB Y N 25 JE4 N5 N6 SING Y N 26 JE4 C16 C15 DOUB Y N 27 JE4 C14 C15 SING Y N 28 JE4 C14 CL2 SING N N 29 JE4 C15 CL1 SING N N 30 JE4 C11 H1 SING N N 31 JE4 C11 H2 SING N N 32 JE4 C11 H3 SING N N 33 JE4 C16 H4 SING N N 34 JE4 C17 H5 SING N N 35 JE4 C18 H6 SING N N 36 JE4 C10 H7 SING N N 37 JE4 C10 H8 SING N N 38 JE4 C5 H9 SING N N 39 JE4 C5 H10 SING N N 40 JE4 C5 H11 SING N N 41 JE4 C6 H12 SING N N 42 JE4 C6 H13 SING N N 43 JE4 C7 H14 SING N N 44 JE4 C7 H15 SING N N 45 JE4 C9 H16 SING N N 46 JE4 C9 H17 SING N N 47 JE4 N4 H18 SING N N 48 JE4 N4 H19 SING N N 49 JE4 N5 H21 SING N N 50 # 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 JE4 SMILES ACDLabs 12.01 "c13c(nnc1c2c(c(Cl)ccc2)Cl)N=C(N(C3=O)C)N4CCC(C)(CC4)N" JE4 InChI InChI 1.03 "InChI=1S/C18H20Cl2N6O/c1-18(21)6-8-26(9-7-18)17-22-15-12(16(27)25(17)2)14(23-24-15)10-4-3-5-11(19)13(10)20/h3-5H,6-9,21H2,1-2H3,(H,23,24)" JE4 InChIKey InChI 1.03 MSUDNEADKNPNRJ-UHFFFAOYSA-N JE4 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)c2c([nH]nc2c3cccc(Cl)c3Cl)N=C1N4CCC(C)(N)CC4" JE4 SMILES CACTVS 3.385 "CN1C(=O)c2c([nH]nc2c3cccc(Cl)c3Cl)N=C1N4CCC(C)(N)CC4" JE4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4Cl)Cl)C(=O)N2C)N" JE4 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CCN(CC1)C2=Nc3c(c(n[nH]3)c4cccc(c4Cl)Cl)C(=O)N2C)N" # 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 JE4 "SYSTEMATIC NAME" ACDLabs 12.01 "6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one" JE4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]-5-methyl-1~{H}-pyrazolo[3,4-d]pyrimidin-4-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 JE4 "Create component" 2018-09-05 RCSB JE4 "Initial release" 2019-02-13 RCSB #