data_1NS # _chem_comp.id 1NS _chem_comp.name "4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N5 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-05 _chem_comp.pdbx_modified_date 2013-04-19 _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 383.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1NS _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 4JT9 _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 1NS C01 C01 C 0 1 N N N 25.371 48.388 -12.983 4.943 2.813 0.452 C01 1NS 1 1NS S02 S02 S 0 1 N N N 25.112 47.813 -14.610 5.683 1.171 0.676 S02 1NS 2 1NS N03 N03 N 0 1 N N N 25.535 46.206 -14.812 4.398 0.128 0.614 N03 1NS 3 1NS C04 C04 C 0 1 N N N 24.538 45.274 -14.554 3.630 -0.016 -0.625 C04 1NS 4 1NS C05 C05 C 0 1 N N N 24.910 44.319 -13.417 2.765 -1.275 -0.546 C05 1NS 5 1NS C06 C06 C 0 1 N N N 24.493 44.919 -12.090 1.962 -1.425 -1.839 C06 1NS 6 1NS C07 C07 C 0 1 N N N 23.358 44.137 -11.584 1.191 -2.748 -1.814 C07 1NS 7 1NS C08 C08 C 0 1 N N N 22.910 44.752 -10.301 0.198 -2.731 -0.649 C08 1NS 8 1NS N09 N09 N 0 1 N N N 24.042 44.862 -9.381 -0.731 -1.606 -0.813 N09 1NS 9 1NS C10 C10 C 0 1 Y N N 24.344 44.204 -8.113 -1.723 -1.638 0.152 C10 1NS 10 1NS C11 C11 C 0 1 Y N N 23.699 43.005 -7.760 -2.725 -0.648 0.182 C11 1NS 11 1NS C12 C12 C 0 1 Y N N 24.009 42.413 -6.508 -3.709 -0.716 1.173 C12 1NS 12 1NS C13 C13 C 0 1 Y N N 23.253 41.123 -6.243 -4.638 0.327 1.084 C13 1NS 13 1NS C14 C14 C 0 1 Y N N 22.423 40.832 -7.371 -4.434 1.198 0.087 C14 1NS 14 1NS C15 C15 C 0 1 N N N 21.556 39.711 -7.509 -5.285 2.368 -0.192 C15 1NS 15 1NS N16 N16 N 0 1 N N N 21.203 38.947 -6.338 -4.991 3.184 -1.224 N16 1NS 16 1NS O17 O17 O 0 1 N N N 21.090 39.432 -8.617 -6.252 2.597 0.508 O17 1NS 17 1NS S18 S18 S 0 1 Y N N 22.608 42.026 -8.559 -3.012 0.752 -0.841 S18 1NS 18 1NS N19 N19 N 0 1 Y N N 24.903 43.055 -5.687 -3.644 -1.740 2.057 N19 1NS 19 1NS C20 C20 C 0 1 Y N N 25.496 44.202 -6.029 -2.693 -2.636 1.987 C20 1NS 20 1NS N21 N21 N 0 1 Y N N 25.209 44.790 -7.230 -1.750 -2.603 1.060 N21 1NS 21 1NS C22 C22 C 0 1 N N N 25.187 45.625 -9.825 -0.019 -0.322 -0.793 C22 1NS 22 1NS C23 C23 C 0 1 N N N 25.641 45.086 -11.154 0.968 -0.266 -1.962 C23 1NS 23 1NS O24 O24 O 0 1 N N N 23.892 48.164 -15.143 6.472 0.822 -0.453 O24 1NS 24 1NS O25 O25 O 0 1 N N N 26.024 48.572 -15.577 6.188 1.028 1.996 O25 1NS 25 1NS H1 H1 H 0 1 N N N 24.714 47.840 -12.291 4.227 3.001 1.252 H1 1NS 26 1NS H2 H2 H 0 1 N N N 26.421 48.224 -12.699 5.726 3.571 0.479 H2 1NS 27 1NS H3 H3 H 0 1 N N N 25.142 49.463 -12.933 4.432 2.853 -0.510 H3 1NS 28 1NS H4 H4 H 0 1 N N N 25.829 46.084 -15.760 4.155 -0.389 1.398 H4 1NS 29 1NS H5 H5 H 0 1 N N N 23.617 45.809 -14.279 2.990 0.857 -0.758 H5 1NS 30 1NS H6 H6 H 0 1 N N N 24.361 44.685 -15.466 4.314 -0.097 -1.469 H6 1NS 31 1NS H7 H7 H 0 1 N N N 24.394 43.359 -13.562 3.404 -2.147 -0.412 H7 1NS 32 1NS H8 H8 H 0 1 N N N 25.998 44.155 -13.418 2.081 -1.193 0.299 H8 1NS 33 1NS H9 H9 H 0 1 N N N 24.115 45.928 -12.310 2.641 -1.415 -2.692 H9 1NS 34 1NS H10 H10 H 0 1 N N N 22.536 44.157 -12.315 0.651 -2.872 -2.752 H10 1NS 35 1NS H11 H11 H 0 1 N N N 23.669 43.096 -11.410 1.891 -3.573 -1.684 H11 1NS 36 1NS H12 H12 H 0 1 N N N 22.502 45.754 -10.499 -0.362 -3.666 -0.637 H12 1NS 37 1NS H13 H13 H 0 1 N N N 22.131 44.122 -9.847 0.741 -2.621 0.289 H13 1NS 38 1NS H14 H14 H 0 1 N N N 23.330 40.523 -5.348 -5.464 0.424 1.773 H14 1NS 39 1NS H15 H15 H 0 1 N N N 20.571 38.176 -6.416 -4.219 3.001 -1.782 H15 1NS 40 1NS H16 H16 H 0 1 N N N 21.591 39.188 -5.448 -5.551 3.954 -1.408 H16 1NS 41 1NS H17 H17 H 0 1 N N N 26.203 44.665 -5.357 -2.679 -3.435 2.712 H17 1NS 42 1NS H18 H18 H 0 1 N N N 26.001 45.532 -9.091 -0.737 0.493 -0.885 H18 1NS 43 1NS H19 H19 H 0 1 N N N 24.908 46.684 -9.931 0.525 -0.223 0.146 H19 1NS 44 1NS H20 H20 H 0 1 N N N 26.122 44.109 -10.999 1.507 0.680 -1.938 H20 1NS 45 1NS H21 H21 H 0 1 N N N 26.365 45.786 -11.596 0.423 -0.352 -2.902 H21 1NS 46 # 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 1NS O25 S02 DOUB N N 1 1NS O24 S02 DOUB N N 2 1NS N03 S02 SING N N 3 1NS N03 C04 SING N N 4 1NS S02 C01 SING N N 5 1NS C04 C05 SING N N 6 1NS C05 C06 SING N N 7 1NS C06 C07 SING N N 8 1NS C06 C23 SING N N 9 1NS C07 C08 SING N N 10 1NS C23 C22 SING N N 11 1NS C08 N09 SING N N 12 1NS C22 N09 SING N N 13 1NS N09 C10 SING N N 14 1NS O17 C15 DOUB N N 15 1NS S18 C11 SING Y N 16 1NS S18 C14 SING Y N 17 1NS C10 C11 DOUB Y N 18 1NS C10 N21 SING Y N 19 1NS C11 C12 SING Y N 20 1NS C15 C14 SING N N 21 1NS C15 N16 SING N N 22 1NS C14 C13 DOUB Y N 23 1NS N21 C20 DOUB Y N 24 1NS C12 C13 SING Y N 25 1NS C12 N19 DOUB Y N 26 1NS C20 N19 SING Y N 27 1NS C01 H1 SING N N 28 1NS C01 H2 SING N N 29 1NS C01 H3 SING N N 30 1NS N03 H4 SING N N 31 1NS C04 H5 SING N N 32 1NS C04 H6 SING N N 33 1NS C05 H7 SING N N 34 1NS C05 H8 SING N N 35 1NS C06 H9 SING N N 36 1NS C07 H10 SING N N 37 1NS C07 H11 SING N N 38 1NS C08 H12 SING N N 39 1NS C08 H13 SING N N 40 1NS C13 H14 SING N N 41 1NS N16 H15 SING N N 42 1NS N16 H16 SING N N 43 1NS C20 H17 SING N N 44 1NS C22 H18 SING N N 45 1NS C22 H19 SING N N 46 1NS C23 H20 SING N N 47 1NS C23 H21 SING N N 48 # 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 1NS SMILES ACDLabs 12.01 "O=S(=O)(NCCC3CCN(c2ncnc1c2sc(c1)C(=O)N)CC3)C" 1NS InChI InChI 1.03 "InChI=1S/C15H21N5O3S2/c1-25(22,23)19-5-2-10-3-6-20(7-4-10)15-13-11(17-9-18-15)8-12(24-13)14(16)21/h8-10,19H,2-7H2,1H3,(H2,16,21)" 1NS InChIKey InChI 1.03 BKOWIHMCGFRARN-UHFFFAOYSA-N 1NS SMILES_CANONICAL CACTVS 3.370 "C[S](=O)(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O" 1NS SMILES CACTVS 3.370 "C[S](=O)(=O)NCCC1CCN(CC1)c2ncnc3cc(sc23)C(N)=O" 1NS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2" 1NS SMILES "OpenEye OEToolkits" 1.7.6 "CS(=O)(=O)NCCC1CCN(CC1)c2c3c(cc(s3)C(=O)N)ncn2" # 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 1NS "SYSTEMATIC NAME" ACDLabs 12.01 "4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide" 1NS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[4-[2-(methylsulfonylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1NS "Create component" 2013-04-05 RCSB 1NS "Initial release" 2013-04-24 RCSB #