data_G7B # _chem_comp.id G7B _chem_comp.name "2-azanyl-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)-2-methyl-propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-29 _chem_comp.pdbx_modified_date 2019-02-15 _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 227.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G7B _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 6HI3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 G7B CAA C1 C 0 1 N N N 23.773 -44.506 144.121 -4.032 2.083 0.004 CAA G7B 1 G7B CAB C2 C 0 1 N N N 32.125 -43.568 148.414 4.429 -0.529 0.607 CAB G7B 2 G7B CAC C3 C 0 1 N N N 32.458 -42.812 146.080 3.844 0.785 -1.436 CAC G7B 3 G7B CAG C4 C 0 1 Y N N 26.406 -45.217 144.610 -2.325 -1.355 -0.004 CAG G7B 4 G7B CAK C5 C 0 1 N N N 24.695 -43.636 144.981 -3.872 0.585 0.001 CAK G7B 5 G7B CAL C6 C 0 1 N N N 30.289 -43.790 146.728 2.054 -0.157 -0.002 CAL G7B 6 G7B CAM C7 C 0 1 Y N N 25.974 -44.027 145.073 -2.534 -0.007 -0.001 CAM G7B 7 G7B CAN C8 C 0 1 Y N N 28.149 -43.794 145.698 -0.306 0.067 -0.001 CAN G7B 8 G7B CAO C9 C 0 1 N N N 31.455 -42.899 147.216 3.429 0.458 -0.000 CAO G7B 9 G7B NAD N1 N 0 1 N N N 31.031 -41.545 147.568 3.414 1.692 0.797 NAD G7B 10 G7B NAH N2 N 0 1 Y N N 26.920 -43.254 145.656 -1.417 0.730 0.000 NAH G7B 11 G7B NAI N3 N 0 1 N N N 29.214 -43.146 146.211 0.962 0.634 0.000 NAI G7B 12 G7B OAE O1 O 0 1 N N N 24.262 -42.647 145.576 -4.852 -0.130 -0.000 OAE G7B 13 G7B OAF O2 O 0 1 N N N 30.404 -45.011 146.815 1.929 -1.363 -0.004 OAF G7B 14 G7B SAJ S1 S 0 1 Y N N 28.090 -45.310 144.952 -0.642 -1.659 -0.005 SAJ G7B 15 G7B H1 H1 H 0 1 N N N 22.752 -44.098 144.149 -4.072 2.447 -1.023 H1 G7B 16 G7B H2 H2 H 0 1 N N N 24.137 -44.512 143.083 -4.956 2.349 0.518 H2 G7B 17 G7B H3 H3 H 0 1 N N N 23.768 -45.534 144.513 -3.186 2.539 0.518 H3 G7B 18 G7B H4 H4 H 0 1 N N N 31.407 -43.637 149.245 5.424 -0.084 0.609 H4 G7B 19 G7B H5 H5 H 0 1 N N N 32.457 -44.578 148.132 4.133 -0.761 1.630 H5 G7B 20 G7B H6 H6 H 0 1 N N N 32.994 -42.971 148.729 4.440 -1.444 0.016 H6 G7B 21 G7B H7 H7 H 0 1 N N N 33.307 -42.184 146.387 3.132 1.488 -1.869 H7 G7B 22 G7B H8 H8 H 0 1 N N N 32.819 -43.821 145.832 4.839 1.229 -1.435 H8 G7B 23 G7B H9 H9 H 0 1 N N N 31.974 -42.368 145.197 3.856 -0.131 -2.028 H9 G7B 24 G7B H10 H10 H 0 1 N N N 25.808 -45.970 144.118 -3.098 -2.109 -0.002 H10 G7B 25 G7B H11 H11 H 0 1 N N N 30.369 -41.586 148.316 2.809 2.384 0.380 H11 G7B 26 G7B H12 H12 H 0 1 N N N 31.826 -41.011 147.856 3.142 1.503 1.751 H12 G7B 27 G7B H14 H14 H 0 1 N N N 29.211 -42.146 146.210 1.062 1.599 0.002 H14 G7B 28 # 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 G7B CAA CAK SING N N 1 G7B CAG SAJ SING Y N 2 G7B CAG CAM DOUB Y N 3 G7B SAJ CAN SING Y N 4 G7B CAK CAM SING N N 5 G7B CAK OAE DOUB N N 6 G7B CAM NAH SING Y N 7 G7B NAH CAN DOUB Y N 8 G7B CAN NAI SING N N 9 G7B CAC CAO SING N N 10 G7B NAI CAL SING N N 11 G7B CAL OAF DOUB N N 12 G7B CAL CAO SING N N 13 G7B CAO NAD SING N N 14 G7B CAO CAB SING N N 15 G7B CAA H1 SING N N 16 G7B CAA H2 SING N N 17 G7B CAA H3 SING N N 18 G7B CAB H4 SING N N 19 G7B CAB H5 SING N N 20 G7B CAB H6 SING N N 21 G7B CAC H7 SING N N 22 G7B CAC H8 SING N N 23 G7B CAC H9 SING N N 24 G7B CAG H10 SING N N 25 G7B NAD H11 SING N N 26 G7B NAD H12 SING N N 27 G7B NAI H14 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 G7B InChI InChI 1.03 "InChI=1S/C9H13N3O2S/c1-5(13)6-4-15-8(11-6)12-7(14)9(2,3)10/h4H,10H2,1-3H3,(H,11,12,14)" G7B InChIKey InChI 1.03 FFVMFJPYEKSYFF-UHFFFAOYSA-N G7B SMILES_CANONICAL CACTVS 3.385 "CC(=O)c1csc(NC(=O)C(C)(C)N)n1" G7B SMILES CACTVS 3.385 "CC(=O)c1csc(NC(=O)C(C)(C)N)n1" G7B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)c1csc(n1)NC(=O)C(C)(C)N" G7B SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)c1csc(n1)NC(=O)C(C)(C)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 G7B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-azanyl-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)-2-methyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G7B "Create component" 2018-08-29 EBI G7B "Initial release" 2019-02-20 RCSB #