data_NY1 # _chem_comp.id NY1 _chem_comp.name "2-(2-methyl-1,3-thiazol-4-yl)-1-(morpholin-4-yl)ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 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 2019-05-29 _chem_comp.pdbx_modified_date 2019-07-05 _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 226.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NY1 _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 5QRR _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 NY1 N1 N1 N 0 1 Y N N 28.149 11.782 9.736 2.175 0.489 -0.598 N1 NY1 1 NY1 C4 C1 C 0 1 N N N 28.888 10.765 11.855 0.090 -0.856 -0.594 C4 NY1 2 NY1 C5 C2 C 0 1 N N N 27.540 10.488 12.518 -0.752 0.292 -0.100 C5 NY1 3 NY1 C6 C3 C 0 1 N N N 26.288 10.186 14.595 -2.927 1.396 0.171 C6 NY1 4 NY1 C7 C4 C 0 1 N N N 26.226 9.062 15.609 -4.099 0.809 0.967 C7 NY1 5 NY1 C8 C5 C 0 1 N N N 28.446 9.660 16.056 -3.921 -1.309 -0.149 C8 NY1 6 NY1 C10 C6 C 0 1 Y N N 29.395 9.859 9.529 2.271 -1.479 0.450 C10 NY1 7 NY1 C1 C7 C 0 1 N N N 27.210 12.343 7.511 4.305 1.763 -0.551 C1 NY1 8 NY1 C2 C8 C 0 1 Y N N 28.081 11.575 8.448 3.410 0.590 -0.241 C2 NY1 9 NY1 C3 C9 C 0 1 Y N N 28.833 10.766 10.363 1.534 -0.607 -0.244 C3 NY1 10 NY1 C9 C10 C 0 1 N N N 28.738 10.235 14.691 -2.740 -0.830 -1.002 C9 NY1 11 NY1 N2 N2 N 0 1 N N N 27.546 10.157 13.833 -2.085 0.287 -0.301 N2 NY1 12 NY1 O1 O1 O 0 1 N N N 26.496 10.558 11.869 -0.230 1.222 0.479 O1 NY1 13 NY1 O2 O2 O 0 1 N N N 27.517 8.584 15.983 -4.749 -0.190 0.178 O2 NY1 14 NY1 S1 S1 S 0 1 Y N N 29.114 10.305 7.896 3.886 -0.800 0.634 S1 NY1 15 NY1 H3 H3 H 0 1 N N N 29.599 9.989 12.176 -0.244 -1.780 -0.122 H3 NY1 16 NY1 H4 H4 H 0 1 N N N 29.244 11.750 12.190 -0.013 -0.942 -1.676 H4 NY1 17 NY1 H5 H5 H 0 1 N N N 26.212 11.148 15.123 -3.307 1.958 -0.682 H5 NY1 18 NY1 H6 H6 H 0 1 N N N 25.445 10.084 13.896 -2.342 2.055 0.813 H6 NY1 19 NY1 H7 H7 H 0 1 N N N 25.712 9.429 16.510 -3.725 0.360 1.887 H7 NY1 20 NY1 H8 H8 H 0 1 N N N 25.654 8.228 15.175 -4.808 1.601 1.208 H8 NY1 21 NY1 H9 H9 H 0 1 N N N 29.384 9.292 16.497 -4.502 -2.040 -0.711 H9 NY1 22 NY1 H10 H10 H 0 1 N N N 28.026 10.451 16.694 -3.547 -1.766 0.767 H10 NY1 23 NY1 H11 H11 H 0 1 N N N 29.941 8.982 9.846 1.936 -2.432 0.831 H11 NY1 24 NY1 H13 H13 H 0 1 N N N 27.350 11.966 6.487 4.231 2.498 0.250 H13 NY1 25 NY1 H14 H14 H 0 1 N N N 26.157 12.221 7.806 5.336 1.420 -0.636 H14 NY1 26 NY1 H15 H15 H 0 1 N N N 27.480 13.409 7.549 3.995 2.218 -1.492 H15 NY1 27 NY1 H18 H18 H 0 1 N N N 29.556 9.666 14.226 -2.030 -1.646 -1.137 H18 NY1 28 NY1 H19 H19 H 0 1 N N N 29.038 11.288 14.798 -3.101 -0.493 -1.973 H19 NY1 29 # # 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 NY1 C1 C2 SING N N 1 NY1 S1 C2 SING Y N 2 NY1 S1 C10 SING Y N 3 NY1 C2 N1 DOUB Y N 4 NY1 C10 C3 DOUB Y N 5 NY1 N1 C3 SING Y N 6 NY1 C3 C4 SING N N 7 NY1 C4 C5 SING N N 8 NY1 O1 C5 DOUB N N 9 NY1 C5 N2 SING N N 10 NY1 N2 C6 SING N N 11 NY1 N2 C9 SING N N 12 NY1 C6 C7 SING N N 13 NY1 C9 C8 SING N N 14 NY1 C7 O2 SING N N 15 NY1 O2 C8 SING N N 16 NY1 C4 H3 SING N N 17 NY1 C4 H4 SING N N 18 NY1 C6 H5 SING N N 19 NY1 C6 H6 SING N N 20 NY1 C7 H7 SING N N 21 NY1 C7 H8 SING N N 22 NY1 C8 H9 SING N N 23 NY1 C8 H10 SING N N 24 NY1 C10 H11 SING N N 25 NY1 C1 H13 SING N N 26 NY1 C1 H14 SING N N 27 NY1 C1 H15 SING N N 28 NY1 C9 H18 SING N N 29 NY1 C9 H19 SING N N 30 # # 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 NY1 SMILES ACDLabs 12.01 "n2c(CC(N1CCOCC1)=O)csc2C" NY1 InChI InChI 1.03 "InChI=1S/C10H14N2O2S/c1-8-11-9(7-15-8)6-10(13)12-2-4-14-5-3-12/h7H,2-6H2,1H3" NY1 InChIKey InChI 1.03 ZGUYZZRXRYNXNN-UHFFFAOYSA-N NY1 SMILES_CANONICAL CACTVS 3.385 "Cc1scc(CC(=O)N2CCOCC2)n1" NY1 SMILES CACTVS 3.385 "Cc1scc(CC(=O)N2CCOCC2)n1" NY1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc(cs1)CC(=O)N2CCOCC2" NY1 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nc(cs1)CC(=O)N2CCOCC2" # # 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 NY1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(2-methyl-1,3-thiazol-4-yl)-1-(morpholin-4-yl)ethan-1-one" NY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(2-methyl-1,3-thiazol-4-yl)-1-morpholin-4-yl-ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NY1 "Create component" 2019-05-29 RCSB NY1 "Other modification" 2019-06-24 RCSB NY1 "Initial release" 2019-07-10 RCSB ##