data_O1S # _chem_comp.id O1S _chem_comp.name "6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 N5 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-04 _chem_comp.pdbx_modified_date 2020-01-10 _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 315.393 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O1S _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 6P5M _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 O1S N3 N1 N 0 1 Y N N -39.272 48.864 -52.756 5.445 -1.655 -0.307 N3 O1S 1 O1S C6 C1 C 0 1 Y N N -39.923 50.680 -53.831 3.635 -2.164 0.831 C6 O1S 2 O1S C7 C2 C 0 1 Y N N -39.928 50.919 -52.438 3.408 -0.970 0.115 C7 O1S 3 O1S C8 C3 C 0 1 Y N N -40.306 52.199 -51.793 2.164 -0.170 0.119 C8 O1S 4 O1S C10 C4 C 0 1 Y N N -41.037 54.394 -51.696 -0.105 0.263 -0.036 C10 O1S 5 O1S C13 C5 C 0 1 N N N -42.313 57.878 -51.741 -3.765 0.747 -0.329 C13 O1S 6 O1S C15 C6 C 0 1 N N N -44.687 57.454 -51.136 -5.330 -0.978 -1.007 C15 O1S 7 O1S C17 C7 C 0 1 N N N -45.366 59.782 -50.702 -4.637 -2.678 0.574 C17 O1S 8 O1S C21 C8 C 0 1 N N N -41.082 55.201 -49.402 -0.606 2.607 0.288 C21 O1S 9 O1S C1 C9 C 0 1 N N N -39.343 49.505 -50.373 4.766 0.492 -1.496 C1 O1S 10 O1S C2 C10 C 0 1 Y N N -39.516 49.765 -51.823 4.549 -0.688 -0.583 C2 O1S 11 O1S N5 N2 N 0 1 Y N N -39.531 49.449 -54.007 4.852 -2.564 0.576 N5 O1S 12 O1S C9 C11 C 0 1 Y N N -40.744 53.276 -52.470 0.934 -0.666 -0.081 C9 O1S 13 O1S N11 N3 N 0 1 N N N -41.512 55.624 -52.097 -1.451 0.062 -0.205 N11 O1S 14 O1S C12 C12 C 0 1 N N N -41.750 56.566 -51.233 -2.299 1.039 -0.134 C12 O1S 15 O1S N14 N4 N 0 1 N N N -43.483 58.284 -50.923 -3.949 -0.689 -0.578 N14 O1S 16 O1S C16 C13 C 0 1 N N N -45.823 58.304 -50.506 -5.908 -2.014 -0.021 C16 O1S 17 O1S C18 C14 C 0 1 N N N -43.890 59.680 -51.155 -3.659 -1.479 0.638 C18 O1S 18 O1S N19 N5 N 0 1 N N N -41.533 56.391 -49.884 -1.911 2.318 0.110 N19 O1S 19 O1S O22 O1 O 0 1 N N N -40.893 55.015 -48.204 -0.248 3.753 0.508 O22 O1S 20 O1S C23 C15 C 0 1 Y N N -40.825 54.163 -50.327 0.339 1.559 0.216 C23 O1S 21 O1S S24 S1 S 0 1 Y N N -40.248 52.523 -50.063 2.088 1.563 0.394 S24 O1S 22 O1S H1 H1 H 0 1 N N N -38.957 47.928 -52.600 6.346 -1.714 -0.663 H1 O1S 23 O1S H2 H2 H 0 1 N N N -40.193 51.384 -54.604 2.928 -2.658 1.481 H2 O1S 24 O1S H3 H3 H 0 1 N N N -41.537 58.655 -51.677 -4.315 1.034 0.567 H3 O1S 25 O1S H4 H4 H 0 1 N N N -42.626 57.758 -52.789 -4.138 1.314 -1.182 H4 O1S 26 O1S H5 H5 H 0 1 N N N -44.867 57.289 -52.209 -5.925 -0.066 -0.978 H5 O1S 27 O1S H6 H6 H 0 1 N N N -44.592 56.484 -50.626 -5.325 -1.390 -2.017 H6 O1S 28 O1S H7 H7 H 0 1 N N N -45.444 60.341 -49.758 -4.834 -3.076 1.569 H7 O1S 29 O1S H8 H8 H 0 1 N N N -45.975 60.277 -51.473 -4.258 -3.457 -0.088 H8 O1S 30 O1S H9 H9 H 0 1 N N N -38.317 49.764 -50.073 4.468 0.226 -2.510 H9 O1S 31 O1S H10 H10 H 0 1 N N N -40.057 50.118 -49.803 4.166 1.334 -1.150 H10 O1S 32 O1S H11 H11 H 0 1 N N N -39.527 48.440 -50.167 5.820 0.769 -1.488 H11 O1S 33 O1S H12 H12 H 0 1 N N N -40.860 53.273 -53.544 0.760 -1.716 -0.266 H12 O1S 34 O1S H14 H14 H 0 1 N N N -46.777 58.121 -51.023 -6.486 -1.521 0.761 H14 O1S 35 O1S H15 H15 H 0 1 N N N -45.935 58.071 -49.437 -6.516 -2.750 -0.547 H15 O1S 36 O1S H16 H16 H 0 1 N N N -43.262 60.363 -50.564 -3.847 -0.883 1.531 H16 O1S 37 O1S H17 H17 H 0 1 N N N -43.801 59.931 -52.222 -2.627 -1.830 0.626 H17 O1S 38 O1S H18 H18 H 0 1 N N N -41.709 57.146 -49.252 -2.575 3.025 0.156 H18 O1S 39 # # 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 O1S N5 C6 DOUB Y N 1 O1S N5 N3 SING Y N 2 O1S C6 C7 SING Y N 3 O1S N3 C2 SING Y N 4 O1S C9 C8 DOUB Y N 5 O1S C9 C10 SING Y N 6 O1S C7 C2 DOUB Y N 7 O1S C7 C8 SING N N 8 O1S N11 C10 SING N N 9 O1S N11 C12 DOUB N N 10 O1S C2 C1 SING N N 11 O1S C8 S24 SING Y N 12 O1S C13 C12 SING N N 13 O1S C13 N14 SING N N 14 O1S C10 C23 DOUB Y N 15 O1S C12 N19 SING N N 16 O1S C18 N14 SING N N 17 O1S C18 C17 SING N N 18 O1S C15 N14 SING N N 19 O1S C15 C16 SING N N 20 O1S C17 C16 SING N N 21 O1S C23 S24 SING Y N 22 O1S C23 C21 SING N N 23 O1S N19 C21 SING N N 24 O1S C21 O22 DOUB N N 25 O1S N3 H1 SING N N 26 O1S C6 H2 SING N N 27 O1S C13 H3 SING N N 28 O1S C13 H4 SING N N 29 O1S C15 H5 SING N N 30 O1S C15 H6 SING N N 31 O1S C17 H7 SING N N 32 O1S C17 H8 SING N N 33 O1S C1 H9 SING N N 34 O1S C1 H10 SING N N 35 O1S C1 H11 SING N N 36 O1S C9 H12 SING N N 37 O1S C16 H14 SING N N 38 O1S C16 H15 SING N N 39 O1S C18 H16 SING N N 40 O1S C18 H17 SING N N 41 O1S N19 H18 SING N N 42 # # 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 O1S SMILES ACDLabs 12.01 "n1c(c(cn1)c2sc4c(c2)N=C(CN3CCCC3)NC4=O)C" O1S InChI InChI 1.03 "InChI=1S/C15H17N5OS/c1-9-10(7-16-19-9)12-6-11-14(22-12)15(21)18-13(17-11)8-20-4-2-3-5-20/h6-7H,2-5,8H2,1H3,(H,16,19)(H,17,18,21)" O1S InChIKey InChI 1.03 MUYIKPWUBQUQAV-UHFFFAOYSA-N O1S SMILES_CANONICAL CACTVS 3.385 "Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4CCCC4" O1S SMILES CACTVS 3.385 "Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4CCCC4" O1S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)CN4CCCC4" O1S SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)CN4CCCC4" # # 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 O1S "SYSTEMATIC NAME" ACDLabs 12.01 "6-(5-methyl-1H-pyrazol-4-yl)-2-[(pyrrolidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one" O1S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(5-methyl-1~{H}-pyrazol-4-yl)-2-(pyrrolidin-1-ylmethyl)-3~{H}-thieno[3,2-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 O1S "Create component" 2019-06-04 RCSB O1S "Initial release" 2020-01-15 RCSB ##