data_7NT # _chem_comp.id 7NT _chem_comp.name "~{N}-(4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-28 _chem_comp.pdbx_modified_date 2017-10-27 _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 292.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7NT _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 5MI7 _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 7NT C01 C1 C 0 1 N N N 23.482 8.608 0.339 5.986 1.510 -0.233 C01 7NT 1 7NT C02 C2 C 0 1 N N N 24.195 9.746 0.997 4.633 2.212 -0.108 C02 7NT 2 7NT C03 C3 C 0 1 N N N 25.437 9.196 1.771 3.534 1.181 -0.061 C03 7NT 3 7NT O04 O1 O 0 1 N N N 26.108 8.403 1.260 3.808 0.001 -0.122 O04 7NT 4 7NT N05 N1 N 0 1 N N N 25.719 9.645 3.083 2.249 1.570 0.048 N05 7NT 5 7NT C06 C4 C 0 1 Y N N 26.848 9.184 3.850 1.236 0.619 0.091 C06 7NT 6 7NT N07 N2 N 0 1 Y N N 28.001 9.995 3.879 -0.023 1.024 0.199 N07 7NT 7 7NT C08 C5 C 0 1 Y N N 29.090 9.623 4.561 -1.020 0.155 0.243 C08 7NT 8 7NT N09 N3 N 0 1 N N N 30.315 10.491 4.619 -2.327 0.592 0.355 N09 7NT 9 7NT C10 C6 C 0 1 N N N 31.654 9.956 4.263 -2.389 2.060 0.410 C10 7NT 10 7NT C11 C7 C 0 1 N N N 32.714 10.855 4.977 -3.844 2.498 0.594 C11 7NT 11 7NT O12 O2 O 0 1 N N N 32.654 12.186 4.553 -4.636 1.963 -0.470 O12 7NT 12 7NT C13 C8 C 0 1 N N N 31.388 12.752 4.658 -4.600 0.536 -0.553 C13 7NT 13 7NT C14 C9 C 0 1 N N N 30.272 11.861 3.999 -3.152 0.078 -0.748 C14 7NT 14 7NT C15 C10 C 0 1 Y N N 29.123 8.389 5.292 -0.729 -1.232 0.173 C15 7NT 15 7NT C16 C11 C 0 1 Y N N 30.098 7.682 6.123 -1.615 -2.381 0.199 C16 7NT 16 7NT C17 C12 C 0 1 Y N N 29.773 6.552 6.631 -1.010 -3.549 0.114 C17 7NT 17 7NT S18 S1 S 0 1 Y N N 28.151 6.105 6.182 0.729 -3.361 -0.009 S18 7NT 18 7NT C19 C13 C 0 1 Y N N 27.927 7.609 5.217 0.612 -1.608 0.060 C19 7NT 19 7NT N20 N4 N 0 1 Y N N 26.806 7.975 4.518 1.555 -0.658 0.018 N20 7NT 20 7NT H1 H1 H 0 1 N N N 22.607 8.990 -0.207 6.780 2.256 -0.267 H1 7NT 21 7NT H2 H2 H 0 1 N N N 24.163 8.106 -0.364 6.137 0.857 0.626 H2 7NT 22 7NT H3 H3 H 0 1 N N N 23.152 7.890 1.105 6.005 0.918 -1.148 H3 7NT 23 7NT H021 H4 H 0 0 N N N 24.526 10.464 0.232 4.614 2.804 0.807 H021 7NT 24 7NT H022 H5 H 0 0 N N N 23.515 10.248 1.701 4.481 2.866 -0.967 H022 7NT 25 7NT H051 H6 H 0 0 N N N 25.104 10.315 3.498 2.030 2.514 0.097 H051 7NT 26 7NT H101 H7 H 0 0 N N N 31.748 8.916 4.608 -1.792 2.418 1.250 H101 7NT 27 7NT H102 H8 H 0 0 N N N 31.798 9.996 3.173 -1.998 2.476 -0.518 H102 7NT 28 7NT H111 H9 H 0 0 N N N 32.534 10.821 6.062 -4.218 2.127 1.548 H111 7NT 29 7NT H112 H10 H 0 0 N N N 33.717 10.460 4.760 -3.902 3.586 0.579 H112 7NT 30 7NT H131 H11 H 0 0 N N N 31.149 12.886 5.723 -4.996 0.107 0.368 H131 7NT 31 7NT H132 H12 H 0 0 N N N 31.397 13.732 4.158 -5.203 0.205 -1.398 H132 7NT 32 7NT H141 H13 H 0 0 N N N 30.453 11.783 2.917 -2.773 0.462 -1.695 H141 7NT 33 7NT H142 H14 H 0 0 N N N 29.285 12.315 4.174 -3.112 -1.012 -0.754 H142 7NT 34 7NT H161 H15 H 0 0 N N N 31.075 8.106 6.305 -2.688 -2.287 0.283 H161 7NT 35 7NT H171 H17 H 0 0 N N N 30.420 5.955 7.256 -1.520 -4.501 0.119 H171 7NT 36 # 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 7NT C01 C02 SING N N 1 7NT C02 C03 SING N N 2 7NT C03 O04 DOUB N N 3 7NT C03 N05 SING N N 4 7NT N05 C06 SING N N 5 7NT C06 N07 DOUB Y N 6 7NT C06 N20 SING Y N 7 7NT N07 C08 SING Y N 8 7NT C08 N09 SING N N 9 7NT C08 C15 DOUB Y N 10 7NT N09 C10 SING N N 11 7NT N09 C14 SING N N 12 7NT C10 C11 SING N N 13 7NT C11 O12 SING N N 14 7NT O12 C13 SING N N 15 7NT C13 C14 SING N N 16 7NT C15 C16 SING Y N 17 7NT C15 C19 SING Y N 18 7NT C16 C17 DOUB Y N 19 7NT C17 S18 SING Y N 20 7NT S18 C19 SING Y N 21 7NT C19 N20 DOUB Y N 22 7NT C01 H1 SING N N 23 7NT C01 H2 SING N N 24 7NT C01 H3 SING N N 25 7NT C02 H021 SING N N 26 7NT C02 H022 SING N N 27 7NT N05 H051 SING N N 28 7NT C10 H101 SING N N 29 7NT C10 H102 SING N N 30 7NT C11 H111 SING N N 31 7NT C11 H112 SING N N 32 7NT C13 H131 SING N N 33 7NT C13 H132 SING N N 34 7NT C14 H141 SING N N 35 7NT C14 H142 SING N N 36 7NT C16 H161 SING N N 37 7NT C17 H171 SING N N 38 # 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 7NT InChI InChI 1.03 "InChI=1S/C13H16N4O2S/c1-2-10(18)14-13-15-11(17-4-6-19-7-5-17)9-3-8-20-12(9)16-13/h3,8H,2,4-7H2,1H3,(H,14,15,16,18)" 7NT InChIKey InChI 1.03 SJILNVMIBFUZCH-UHFFFAOYSA-N 7NT SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1nc2sccc2c(n1)N3CCOCC3" 7NT SMILES CACTVS 3.385 "CCC(=O)Nc1nc2sccc2c(n1)N3CCOCC3" 7NT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1nc(c2ccsc2n1)N3CCOCC3" 7NT SMILES "OpenEye OEToolkits" 2.0.6 "CCC(=O)Nc1nc(c2ccsc2n1)N3CCOCC3" # 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 7NT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl)propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7NT "Create component" 2016-11-28 RCSB 7NT "Initial release" 2017-11-01 RCSB #