data_39U # _chem_comp.id 39U _chem_comp.name "2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-07-11 _chem_comp.pdbx_modified_date 2014-10-24 _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 211.284 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 39U _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 4TZ8 _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 39U C13 C1 C 0 1 N N N 28.412 -45.584 148.480 -1.941 2.225 -0.834 C13 39U 1 39U C01 C2 C 0 1 Y N N 24.622 -45.367 148.664 0.550 -0.753 0.120 C01 39U 2 39U C02 C3 C 0 1 Y N N 25.070 -46.428 147.903 0.238 0.494 0.597 C02 39U 3 39U N03 N1 N 0 1 Y N N 24.074 -46.954 147.065 1.263 1.320 0.546 N03 39U 4 39U S04 S1 S 0 1 Y N N 22.944 -45.004 148.353 2.221 -0.767 -0.404 S04 39U 5 39U C05 C4 C 0 1 Y N N 22.913 -46.317 147.192 2.384 0.872 0.060 C05 39U 6 39U C06 C5 C 0 1 N N N 25.270 -44.501 149.662 -0.423 -1.856 0.094 C06 39U 7 39U N07 N2 N 0 1 N N N 26.276 -44.992 150.396 -1.662 -1.531 -0.348 N07 39U 8 39U C08 C6 C 0 1 N N N 26.444 -47.051 147.859 -1.148 0.848 1.095 C08 39U 9 39U C09 C7 C 0 1 N N N 27.488 -46.721 148.978 -2.126 0.906 -0.081 C09 39U 10 39U O10 O1 O 0 1 N N N 24.888 -43.344 149.828 -0.135 -2.986 0.446 O10 39U 11 39U N11 N3 N 0 1 N N N 21.780 -46.649 146.481 3.540 1.612 -0.062 N11 39U 12 39U C12 C8 C 0 1 N N N 26.863 -46.332 150.347 -1.862 -0.263 -1.031 C12 39U 13 39U C14 C9 C 0 1 N N N 28.367 -47.967 149.215 -3.560 0.817 0.445 C14 39U 14 39U H1 H1 H 0 1 N N N 29.151 -45.343 149.259 -0.919 2.289 -1.207 H1 39U 15 39U H2 H2 H 0 1 N N N 28.934 -45.909 147.568 -2.637 2.266 -1.671 H2 39U 16 39U H3 H3 H 0 1 N N N 27.808 -44.691 148.259 -2.134 3.058 -0.159 H3 39U 17 39U H4 H4 H 0 1 N N N 26.677 -44.364 151.062 -2.407 -2.137 -0.211 H4 39U 18 39U H5 H5 H 0 1 N N N 26.299 -48.141 147.871 -1.480 0.092 1.807 H5 39U 19 39U H6 H6 H 0 1 N N N 26.898 -46.752 146.903 -1.118 1.820 1.589 H6 39U 20 39U H7 H7 H 0 1 N N N 21.979 -47.422 145.878 3.555 2.538 0.226 H7 39U 21 39U H8 H8 H 0 1 N N N 21.050 -46.901 147.116 4.338 1.207 -0.435 H8 39U 22 39U H9 H9 H 0 1 N N N 26.073 -47.060 150.582 -0.972 -0.040 -1.620 H9 39U 23 39U H10 H10 H 0 1 N N N 27.652 -46.388 151.111 -2.710 -0.361 -1.708 H10 39U 24 39U H11 H11 H 0 1 N N N 29.107 -47.751 150.000 -4.258 0.860 -0.392 H11 39U 25 39U H12 H12 H 0 1 N N N 27.733 -48.808 149.531 -3.694 -0.122 0.981 H12 39U 26 39U H13 H13 H 0 1 N N N 28.888 -48.231 148.283 -3.751 1.651 1.120 H13 39U 27 # 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 39U N11 C05 SING N N 1 39U N03 C05 DOUB Y N 2 39U N03 C02 SING Y N 3 39U C05 S04 SING Y N 4 39U C08 C02 SING N N 5 39U C08 C09 SING N N 6 39U C02 C01 DOUB Y N 7 39U S04 C01 SING Y N 8 39U C13 C09 SING N N 9 39U C01 C06 SING N N 10 39U C09 C14 SING N N 11 39U C09 C12 SING N N 12 39U C06 O10 DOUB N N 13 39U C06 N07 SING N N 14 39U C12 N07 SING N N 15 39U C13 H1 SING N N 16 39U C13 H2 SING N N 17 39U C13 H3 SING N N 18 39U N07 H4 SING N N 19 39U C08 H5 SING N N 20 39U C08 H6 SING N N 21 39U N11 H7 SING N N 22 39U N11 H8 SING N N 23 39U C12 H9 SING N N 24 39U C12 H10 SING N N 25 39U C14 H11 SING N N 26 39U C14 H12 SING N N 27 39U C14 H13 SING N N 28 # 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 39U SMILES ACDLabs 12.01 "O=C1NCC(Cc2nc(sc12)N)(C)C" 39U InChI InChI 1.03 "InChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3-4H2,1-2H3,(H2,10,12)(H,11,13)" 39U InChIKey InChI 1.03 KRPZAWRISMXVDQ-UHFFFAOYSA-N 39U SMILES_CANONICAL CACTVS 3.385 "CC1(C)CNC(=O)c2sc(N)nc2C1" 39U SMILES CACTVS 3.385 "CC1(C)CNC(=O)c2sc(N)nc2C1" 39U SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1(Cc2c(sc(n2)N)C(=O)NC1)C" 39U SMILES "OpenEye OEToolkits" 1.9.2 "CC1(Cc2c(sc(n2)N)C(=O)NC1)C" # 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 39U "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one" 39U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-azanyl-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-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 39U "Create component" 2014-07-11 RCSB 39U "Modify descriptor" 2014-09-05 RCSB 39U "Initial release" 2014-10-29 RCSB #