data_91J # _chem_comp.id 91J _chem_comp.name "2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H24 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-27 _chem_comp.pdbx_modified_date 2017-05-05 _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 332.464 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 91J _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 5V7W _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 91J C4 C1 C 0 1 N N N -36.371 23.665 22.995 -4.759 1.395 -0.620 C4 91J 1 91J C5 C2 C 0 1 N N N -36.552 23.442 21.482 -3.931 0.114 -0.490 C5 91J 2 91J C6 C3 C 0 1 N N N -36.726 21.941 21.254 -2.449 0.473 -0.369 C6 91J 3 91J C8 C4 C 0 1 N N N -35.590 20.259 19.886 -0.280 -0.680 -0.264 C8 91J 4 91J C10 C5 C 0 1 Y N N -36.546 18.176 19.517 1.631 0.623 -0.072 C10 91J 5 91J C13 C6 C 0 1 N N N -37.487 14.579 17.954 5.508 1.693 0.247 C13 91J 6 91J C15 C7 C 0 1 N N N -35.611 14.660 16.294 6.281 -0.629 -0.226 C15 91J 7 91J C17 C8 C 0 1 Y N N -36.052 16.669 17.745 3.851 -0.201 0.051 C17 91J 8 91J C24 C9 C 0 1 N N N -37.870 25.619 21.398 -5.874 -0.952 0.660 C24 91J 9 91J C1 C10 C 0 1 N N N -38.076 26.997 23.387 -8.071 0.062 0.578 C1 91J 10 91J N2 N1 N 0 1 N N N -37.793 25.652 22.868 -6.623 0.305 0.538 N2 91J 11 91J C3 C11 C 0 1 N N N -36.494 25.154 23.350 -6.245 1.032 -0.681 C3 91J 12 91J N7 N2 N 0 1 N N N -35.511 21.395 20.652 -1.647 -0.753 -0.364 N7 91J 13 91J N9 N3 N 0 1 N N N -36.428 19.315 20.232 0.291 0.496 -0.173 N9 91J 14 91J S11 S1 S 0 1 Y N N -37.592 16.803 19.787 2.639 2.055 0.060 S11 91J 15 91J C12 C12 C 0 1 Y N N -36.992 15.956 18.380 4.113 1.104 0.124 C12 91J 16 91J C14 C13 C 0 1 N N N -37.101 14.339 16.490 6.473 0.588 0.683 C14 91J 17 91J C16 C14 C 0 1 N N N -35.359 16.164 16.476 4.930 -1.276 0.083 C16 91J 18 91J C18 C15 C 0 1 Y N N -35.774 17.966 18.378 2.431 -0.512 -0.063 C18 91J 19 91J C19 C16 C 0 1 N N N -34.863 19.017 18.014 1.791 -1.786 -0.152 C19 91J 20 91J O20 O1 O 0 1 N N N -34.150 18.925 17.027 2.448 -2.812 -0.138 O20 91J 21 91J N21 N4 N 0 1 N N N -34.804 20.128 18.780 0.449 -1.832 -0.256 N21 91J 22 91J C23 C17 C 0 1 N N N -37.794 24.164 20.920 -4.378 -0.649 0.761 C23 91J 23 91J H1 H1 H 0 1 N N N -37.144 23.101 23.537 -4.576 2.036 0.242 H1 91J 24 91J H2 H2 H 0 1 N N N -35.376 23.305 23.295 -4.476 1.921 -1.532 H2 91J 25 91J H3 H3 H 0 1 N N N -35.655 23.793 20.951 -4.084 -0.510 -1.371 H3 91J 26 91J H4 H4 H 0 1 N N N -37.578 21.769 20.580 -2.156 1.095 -1.215 H4 91J 27 91J H5 H5 H 0 1 N N N -36.914 21.443 22.217 -2.282 1.020 0.559 H5 91J 28 91J H6 H6 H 0 1 N N N -38.581 14.532 18.059 5.822 2.092 -0.718 H6 91J 29 91J H7 H7 H 0 1 N N N -37.024 13.809 18.588 5.504 2.491 0.988 H7 91J 30 91J H8 H8 H 0 1 N N N -35.306 14.362 15.280 6.303 -0.313 -1.269 H8 91J 31 91J H9 H9 H 0 1 N N N -35.019 14.101 17.034 7.080 -1.349 -0.045 H9 91J 32 91J H10 H10 H 0 1 N N N -37.031 26.190 20.973 -6.198 -1.482 1.555 H10 91J 33 91J H11 H11 H 0 1 N N N -38.821 26.065 21.070 -6.060 -1.572 -0.217 H11 91J 34 91J H12 H12 H 0 1 N N N -38.011 26.988 24.485 -8.334 -0.411 1.524 H12 91J 35 91J H13 H13 H 0 1 N N N -37.341 27.708 22.982 -8.601 1.009 0.485 H13 91J 36 91J H14 H14 H 0 1 N N N -39.088 27.302 23.082 -8.352 -0.594 -0.247 H14 91J 37 91J H16 H16 H 0 1 N N N -35.681 25.717 22.869 -6.838 1.943 -0.760 H16 91J 38 91J H17 H17 H 0 1 N N N -36.432 25.280 24.441 -6.430 0.402 -1.551 H17 91J 39 91J H18 H18 H 0 1 N N N -34.630 21.845 20.797 -2.083 -1.617 -0.432 H18 91J 40 91J H19 H19 H 0 1 N N N -37.705 14.990 15.840 7.499 0.946 0.601 H19 91J 41 91J H20 H20 H 0 1 N N N -37.287 13.287 16.230 6.265 0.308 1.716 H20 91J 42 91J H21 H21 H 0 1 N N N -34.277 16.343 16.558 4.709 -2.037 -0.665 H21 91J 43 91J H22 H22 H 0 1 N N N -35.756 16.706 15.605 4.962 -1.733 1.072 H22 91J 44 91J H23 H23 H 0 1 N N N -34.175 20.865 18.532 -0.001 -2.689 -0.324 H23 91J 45 91J H24 H24 H 0 1 N N N -38.697 23.632 21.254 -3.821 -1.583 0.836 H24 91J 46 91J H25 H25 H 0 1 N N N -37.746 24.152 19.821 -4.188 -0.040 1.645 H25 91J 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 91J C15 C16 SING N N 1 91J C15 C14 SING N N 2 91J C16 C17 SING N N 3 91J C14 C13 SING N N 4 91J O20 C19 DOUB N N 5 91J C17 C18 SING Y N 6 91J C17 C12 DOUB Y N 7 91J C13 C12 SING N N 8 91J C19 C18 SING N N 9 91J C19 N21 SING N N 10 91J C18 C10 DOUB Y N 11 91J C12 S11 SING Y N 12 91J N21 C8 SING N N 13 91J C10 S11 SING Y N 14 91J C10 N9 SING N N 15 91J C8 N9 DOUB N N 16 91J C8 N7 SING N N 17 91J N7 C6 SING N N 18 91J C23 C24 SING N N 19 91J C23 C5 SING N N 20 91J C6 C5 SING N N 21 91J C24 N2 SING N N 22 91J C5 C4 SING N N 23 91J N2 C3 SING N N 24 91J N2 C1 SING N N 25 91J C4 C3 SING N N 26 91J C4 H1 SING N N 27 91J C4 H2 SING N N 28 91J C5 H3 SING N N 29 91J C6 H4 SING N N 30 91J C6 H5 SING N N 31 91J C13 H6 SING N N 32 91J C13 H7 SING N N 33 91J C15 H8 SING N N 34 91J C15 H9 SING N N 35 91J C24 H10 SING N N 36 91J C24 H11 SING N N 37 91J C1 H12 SING N N 38 91J C1 H13 SING N N 39 91J C1 H14 SING N N 40 91J C3 H16 SING N N 41 91J C3 H17 SING N N 42 91J N7 H18 SING N N 43 91J C14 H19 SING N N 44 91J C14 H20 SING N N 45 91J C16 H21 SING N N 46 91J C16 H22 SING N N 47 91J N21 H23 SING N N 48 91J C23 H24 SING N N 49 91J C23 H25 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 91J SMILES ACDLabs 12.01 "C1CN(CCC1CNC3=Nc2sc4CCCCc4c2C(N3)=O)C" 91J InChI InChI 1.03 "InChI=1S/C17H24N4OS/c1-21-8-6-11(7-9-21)10-18-17-19-15(22)14-12-4-2-3-5-13(12)23-16(14)20-17/h11H,2-10H2,1H3,(H2,18,19,20,22)" 91J InChIKey InChI 1.03 JXQVQMRDGUVMOA-UHFFFAOYSA-N 91J SMILES_CANONICAL CACTVS 3.385 "CN1CCC(CC1)CNC2=Nc3sc4CCCCc4c3C(=O)N2" 91J SMILES CACTVS 3.385 "CN1CCC(CC1)CNC2=Nc3sc4CCCCc4c3C(=O)N2" 91J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCC(CC1)CNC2=Nc3c(c4c(s3)CCCC4)C(=O)N2" 91J SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCC(CC1)CNC2=Nc3c(c4c(s3)CCCC4)C(=O)N2" # 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 91J "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[(1-methylpiperidin-4-yl)methyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one" 91J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[(1-methylpiperidin-4-yl)methylamino]-5,6,7,8-tetrahydro-3~{H}-[1]benzothiolo[2,3-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 91J "Create component" 2017-03-27 RCSB 91J "Initial release" 2017-05-10 RCSB #