data_NZS # _chem_comp.id NZS _chem_comp.name "6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H20 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 388.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NZS _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 3NZS _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 NZS C1 C1 C 0 1 Y N N 20.229 13.320 22.930 -0.253 -3.069 0.038 C1 NZS 1 NZS N1 N1 N 0 1 Y N N 22.585 12.971 23.097 1.844 -2.026 -0.254 N1 NZS 2 NZS O1 O1 O 0 1 N N N 22.002 19.040 21.269 -5.834 1.374 -0.645 O1 NZS 3 NZS S1 S1 S 0 1 N N N 24.748 13.374 19.117 3.225 3.095 -0.006 S1 NZS 4 NZS C2 C2 C 0 1 Y N N 21.318 12.639 23.436 1.145 -3.151 -0.113 C2 NZS 5 NZS N2 N2 N 0 1 Y N N 21.752 14.677 21.725 -0.076 -0.728 -0.110 N2 NZS 6 NZS O2 O2 O 0 1 N N N 26.104 13.803 18.924 4.205 3.917 -0.627 O2 NZS 7 NZS C3 C3 C 0 1 Y N N 22.798 13.993 22.241 1.238 -0.851 -0.252 C3 NZS 8 NZS N3 N3 N 0 1 Y N N 19.371 11.773 24.250 0.281 -5.206 0.099 N3 NZS 9 NZS O3 O3 O 0 1 N N N 24.284 12.681 17.947 2.532 3.578 1.137 O3 NZS 10 NZS C4 C4 C 0 1 Y N N 20.476 14.370 22.054 -0.853 -1.795 0.039 C4 NZS 11 NZS N4 N4 N 0 1 Y N N 20.779 11.711 24.230 1.464 -4.476 -0.074 N4 NZS 12 NZS C5 C5 C 0 1 Y N N 18.994 12.787 23.433 -0.733 -4.391 0.166 C5 NZS 13 NZS N5 N5 N 0 1 N N N 19.437 15.068 21.527 -2.220 -1.658 0.191 N5 NZS 14 NZS C6 C6 C 0 1 N N N 21.375 10.648 25.077 2.811 -5.039 -0.194 C6 NZS 15 NZS N6 N6 N 0 1 N N N 24.119 14.345 21.887 2.001 0.293 -0.403 N6 NZS 16 NZS C7 C7 C 0 1 Y N N 19.442 16.426 21.482 -2.787 -0.384 0.299 C7 NZS 17 NZS C8 C8 C 0 1 Y N N 20.650 17.103 21.610 -4.045 -0.136 -0.234 C8 NZS 18 NZS C9 C9 C 0 1 Y N N 20.797 18.400 21.136 -4.604 1.127 -0.125 C9 NZS 19 NZS C10 C10 C 0 1 Y N N 19.723 19.040 20.530 -3.905 2.141 0.517 C10 NZS 20 NZS C11 C11 C 0 1 Y N N 18.509 18.375 20.403 -2.653 1.892 1.046 C11 NZS 21 NZS C12 C12 C 0 1 Y N N 18.370 17.075 20.878 -2.095 0.632 0.945 C12 NZS 22 NZS C13 C13 C 0 1 N N N 22.207 20.317 20.669 -6.349 2.699 -0.496 C13 NZS 23 NZS C14 C14 C 0 1 N N N 24.985 13.164 21.688 1.156 1.455 -0.686 C14 NZS 24 NZS C15 C15 C 0 1 N N N 24.642 12.371 20.433 2.007 2.593 -1.258 C15 NZS 25 NZS C16 C16 C 0 1 N N N 23.774 14.682 19.419 3.982 1.494 0.405 C16 NZS 26 NZS C17 C17 C 0 1 N N N 24.147 15.306 20.762 2.870 0.502 0.757 C17 NZS 27 NZS H5 H5 H 0 1 N N N 17.991 13.119 23.210 -1.765 -4.677 0.298 H5 NZS 28 NZS HN5 HN5 H 0 1 N N N 18.649 14.571 21.163 -2.786 -2.445 0.222 HN5 NZS 29 NZS H6 H6 H 0 1 N N N 20.574 10.087 25.580 3.259 -5.121 0.796 H6 NZS 30 NZS H6A H6A H 0 1 N N N 21.962 9.963 24.447 2.752 -6.028 -0.649 H6A NZS 31 NZS H6B H6B H 0 1 N N N 22.032 11.106 25.832 3.423 -4.387 -0.817 H6B NZS 32 NZS H8 H8 H 0 1 N N N 21.487 16.613 22.085 -4.587 -0.926 -0.733 H8 NZS 33 NZS H10 H10 H 0 1 N N N 19.831 20.049 20.160 -4.341 3.126 0.602 H10 NZS 34 NZS H11 H11 H 0 1 N N N 17.671 18.869 19.934 -2.112 2.683 1.544 H11 NZS 35 NZS H12 H12 H 0 1 N N N 17.423 16.566 20.777 -1.117 0.441 1.359 H12 NZS 36 NZS H13 H13 H 0 1 N N N 23.228 20.665 20.885 -7.336 2.759 -0.955 H13 NZS 37 NZS H13A H13A H 0 0 N N N 22.070 20.237 19.581 -6.425 2.941 0.564 H13A NZS 38 NZS H13B H13B H 0 0 N N N 21.481 21.035 21.078 -5.677 3.406 -0.983 H13B NZS 39 NZS H14 H14 H 0 1 N N N 26.025 13.511 21.602 0.389 1.177 -1.409 H14 NZS 40 NZS H14A H14A H 0 0 N N N 24.867 12.500 22.557 0.680 1.789 0.236 H14A NZS 41 NZS H15 H15 H 0 1 N N N 23.619 11.974 20.514 1.366 3.439 -1.506 H15 NZS 42 NZS H15A H15A H 0 0 N N N 25.348 11.535 20.319 2.524 2.248 -2.154 H15A NZS 43 NZS H16 H16 H 0 1 N N N 23.907 15.427 18.621 4.544 1.124 -0.453 H16 NZS 44 NZS H16A H16A H 0 0 N N N 22.724 14.356 19.448 4.650 1.613 1.258 H16A NZS 45 NZS H17 H17 H 0 1 N N N 23.427 16.109 20.979 2.280 0.898 1.584 H17 NZS 46 NZS H17A H17A H 0 0 N N N 25.167 15.709 20.681 3.313 -0.449 1.053 H17A NZS 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 NZS C4 C1 DOUB Y N 1 NZS C1 C5 SING Y N 2 NZS C1 C2 SING Y N 3 NZS C3 N1 SING Y N 4 NZS N1 C2 DOUB Y N 5 NZS C13 O1 SING N N 6 NZS C9 O1 SING N N 7 NZS O3 S1 DOUB N N 8 NZS O2 S1 DOUB N N 9 NZS S1 C16 SING N N 10 NZS S1 C15 SING N N 11 NZS C2 N4 SING Y N 12 NZS N2 C4 SING Y N 13 NZS N2 C3 DOUB Y N 14 NZS N6 C3 SING N N 15 NZS C5 N3 DOUB Y N 16 NZS N4 N3 SING Y N 17 NZS N5 C4 SING N N 18 NZS N4 C6 SING N N 19 NZS C5 H5 SING N N 20 NZS C7 N5 SING N N 21 NZS N5 HN5 SING N N 22 NZS C6 H6 SING N N 23 NZS C6 H6A SING N N 24 NZS C6 H6B SING N N 25 NZS C17 N6 SING N N 26 NZS C14 N6 SING N N 27 NZS C12 C7 DOUB Y N 28 NZS C7 C8 SING Y N 29 NZS C9 C8 DOUB Y N 30 NZS C8 H8 SING N N 31 NZS C10 C9 SING Y N 32 NZS C11 C10 DOUB Y N 33 NZS C10 H10 SING N N 34 NZS C11 C12 SING Y N 35 NZS C11 H11 SING N N 36 NZS C12 H12 SING N N 37 NZS C13 H13 SING N N 38 NZS C13 H13A SING N N 39 NZS C13 H13B SING N N 40 NZS C15 C14 SING N N 41 NZS C14 H14 SING N N 42 NZS C14 H14A SING N N 43 NZS C15 H15 SING N N 44 NZS C15 H15A SING N N 45 NZS C16 C17 SING N N 46 NZS C16 H16 SING N N 47 NZS C16 H16A SING N N 48 NZS C17 H17 SING N N 49 NZS C17 H17A 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 NZS SMILES ACDLabs 12.01 "O=S4(=O)CCN(c2nc(Nc1cccc(OC)c1)c3cnn(c3n2)C)CC4" NZS SMILES_CANONICAL CACTVS 3.370 "COc1cccc(Nc2nc(nc3n(C)ncc23)N4CC[S](=O)(=O)CC4)c1" NZS SMILES CACTVS 3.370 "COc1cccc(Nc2nc(nc3n(C)ncc23)N4CC[S](=O)(=O)CC4)c1" NZS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cn1c2c(cn1)c(nc(n2)N3CCS(=O)(=O)CC3)Nc4cccc(c4)OC" NZS SMILES "OpenEye OEToolkits" 1.7.0 "Cn1c2c(cn1)c(nc(n2)N3CCS(=O)(=O)CC3)Nc4cccc(c4)OC" NZS InChI InChI 1.03 "InChI=1S/C17H20N6O3S/c1-22-16-14(11-18-22)15(19-12-4-3-5-13(10-12)26-2)20-17(21-16)23-6-8-27(24,25)9-7-23/h3-5,10-11H,6-9H2,1-2H3,(H,19,20,21)" NZS InChIKey InChI 1.03 IDYJWHSIWMIDKD-UHFFFAOYSA-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 NZS "SYSTEMATIC NAME" ACDLabs 12.01 "6-(1,1-dioxidothiomorpholin-4-yl)-N-(3-methoxyphenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine" NZS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "6-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(3-methoxyphenyl)-1-methyl-pyrazolo[3,4-d]pyrimidin-4-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 NZS "Create component" 2010-07-21 RCSB NZS "Modify aromatic_flag" 2011-06-04 RCSB NZS "Modify descriptor" 2011-06-04 RCSB #