data_41A # _chem_comp.id 41A _chem_comp.name "5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N2 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-09 _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 266.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41A _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 3DPD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 41A C01 C01 C 0 1 N N N 23.965 63.813 17.152 4.778 -1.742 0.062 C01 41A 1 41A C02 C02 C 0 1 N N N 23.923 63.443 18.647 3.544 -0.863 -0.154 C02 41A 2 41A C03 C03 C 0 1 N N N 24.152 64.734 19.446 3.404 -0.545 -1.643 C03 41A 3 41A C04 C04 C 0 1 N N N 22.523 62.817 18.983 2.297 -1.615 0.323 C04 41A 4 41A C05 C05 C 0 1 Y N N 22.493 62.020 20.281 1.100 -0.689 0.163 C05 41A 5 41A C06 C06 C 0 1 Y N N 23.630 61.475 20.821 1.255 0.688 0.213 C06 41A 6 41A C07 C07 C 0 1 N N N 24.956 61.618 20.270 2.497 1.321 0.417 C07 41A 7 41A C08 C08 C 0 1 N N N 25.069 62.411 18.964 3.708 0.440 0.629 C08 41A 8 41A O09 O09 O 0 1 N N N 25.932 61.102 20.808 2.590 2.532 0.426 O09 41A 9 41A S10 S10 S 0 1 Y N N 23.270 60.620 22.311 -0.318 1.429 -0.015 S10 41A 10 41A C11 C11 C 0 1 Y N N 21.561 61.047 22.087 -1.039 -0.116 -0.150 C11 41A 11 41A N12 N12 N 0 1 N N N 20.597 60.658 22.981 -2.381 -0.339 -0.357 N12 41A 12 41A C13 C13 C 0 1 N N N 20.630 59.286 23.464 -3.118 0.930 -0.447 C13 41A 13 41A C14 C14 C 0 1 N N N 19.587 59.111 24.571 -4.593 0.638 -0.736 C14 41A 14 41A O15 O15 O 0 1 N N N 18.271 59.470 24.139 -5.113 -0.219 0.284 O15 41A 15 41A C16 C16 C 0 1 N N N 18.232 60.834 23.662 -4.419 -1.464 0.398 C16 41A 16 41A C17 C17 C 0 1 N N N 19.225 61.075 22.544 -2.942 -1.193 0.699 C17 41A 17 41A N18 N18 N 0 1 Y N N 21.318 61.758 20.997 -0.141 -1.053 -0.030 N18 41A 18 41A H01 H01 H 0 1 N N N 23.975 64.908 17.045 5.666 -1.212 -0.283 H01 41A 19 41A H01A H01A H 0 0 N N N 24.873 63.392 16.696 4.880 -1.971 1.123 H01A 41A 20 41A H01B H01B H 0 0 N N N 23.077 63.404 16.648 4.666 -2.669 -0.500 H01B 41A 21 41A H03 H03 H 0 1 N N N 24.207 64.497 20.519 3.293 -1.473 -2.205 H03 41A 22 41A H03A H03A H 0 0 N N N 25.095 65.201 19.125 2.525 0.081 -1.800 H03A 41A 23 41A H03B H03B H 0 0 N N N 23.318 65.429 19.266 4.293 -0.016 -1.987 H03B 41A 24 41A H04 H04 H 0 1 N N N 21.797 63.638 19.073 2.153 -2.511 -0.281 H04 41A 25 41A H04A H04A H 0 0 N N N 22.284 62.115 18.171 2.411 -1.891 1.372 H04A 41A 26 41A H08 H08 H 0 1 N N N 25.077 61.679 18.143 3.815 0.214 1.690 H08 41A 27 41A H08A H08A H 0 0 N N N 25.980 63.017 19.073 4.598 0.963 0.279 H08A 41A 28 41A H13 H13 H 0 1 N N N 20.404 58.599 22.635 -3.032 1.469 0.497 H13 41A 29 41A H13A H13A H 0 0 N N N 21.630 59.061 23.863 -2.703 1.536 -1.252 H13A 41A 30 41A H14 H14 H 0 1 N N N 19.578 58.055 24.879 -5.154 1.573 -0.747 H14 41A 31 41A H14A H14A H 0 0 N N N 19.863 59.775 25.403 -4.684 0.147 -1.705 H14A 41A 32 41A H16 H16 H 0 1 N N N 17.221 61.045 23.285 -4.854 -2.050 1.208 H16 41A 33 41A H16A H16A H 0 0 N N N 18.496 61.495 24.500 -4.504 -2.016 -0.538 H16A 41A 34 41A H17 H17 H 0 1 N N N 19.234 62.145 22.289 -2.398 -2.137 0.731 H17 41A 35 41A H17A H17A H 0 0 N N N 18.930 60.485 21.664 -2.853 -0.689 1.661 H17A 41A 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 41A C01 C02 SING N N 1 41A C02 C03 SING N N 2 41A C02 C04 SING N N 3 41A C02 C08 SING N N 4 41A C04 C05 SING N N 5 41A C05 C06 DOUB Y N 6 41A C05 N18 SING Y N 7 41A C06 C07 SING N N 8 41A C06 S10 SING Y N 9 41A C07 C08 SING N N 10 41A C07 O09 DOUB N N 11 41A S10 C11 SING Y N 12 41A C11 N12 SING N N 13 41A C11 N18 DOUB Y N 14 41A N12 C13 SING N N 15 41A N12 C17 SING N N 16 41A C13 C14 SING N N 17 41A C14 O15 SING N N 18 41A O15 C16 SING N N 19 41A C16 C17 SING N N 20 41A C01 H01 SING N N 21 41A C01 H01A SING N N 22 41A C01 H01B SING N N 23 41A C03 H03 SING N N 24 41A C03 H03A SING N N 25 41A C03 H03B SING N N 26 41A C04 H04 SING N N 27 41A C04 H04A SING N N 28 41A C08 H08 SING N N 29 41A C08 H08A SING N N 30 41A C13 H13 SING N N 31 41A C13 H13A SING N N 32 41A C14 H14 SING N N 33 41A C14 H14A SING N N 34 41A C16 H16 SING N N 35 41A C16 H16A SING N N 36 41A C17 H17 SING N N 37 41A C17 H17A 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 41A SMILES ACDLabs 10.04 "O=C2c1sc(nc1CC(C2)(C)C)N3CCOCC3" 41A SMILES_CANONICAL CACTVS 3.341 "CC1(C)CC(=O)c2sc(nc2C1)N3CCOCC3" 41A SMILES CACTVS 3.341 "CC1(C)CC(=O)c2sc(nc2C1)N3CCOCC3" 41A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(Cc2c(sc(n2)N3CCOCC3)C(=O)C1)C" 41A SMILES "OpenEye OEToolkits" 1.5.0 "CC1(Cc2c(sc(n2)N3CCOCC3)C(=O)C1)C" 41A InChI InChI 1.03 "InChI=1S/C13H18N2O2S/c1-13(2)7-9-11(10(16)8-13)18-12(14-9)15-3-5-17-6-4-15/h3-8H2,1-2H3" 41A InChIKey InChI 1.03 DZXMARZBAUMWLK-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 41A "SYSTEMATIC NAME" ACDLabs 10.04 "5,5-dimethyl-2-morpholin-4-yl-5,6-dihydro-1,3-benzothiazol-7(4H)-one" 41A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1,3-benzothiazol-7-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 41A "Create component" 2008-07-09 PDBJ 41A "Modify aromatic_flag" 2011-06-04 RCSB 41A "Modify descriptor" 2011-06-04 RCSB #