data_AZU # _chem_comp.id AZU _chem_comp.name "2,2-dimethylpropyl 2-[[3,5-bis(oxidanylidene)-2~{H}-1,2,4-triazin-6-yl]sulfanyl]ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-11 _chem_comp.pdbx_modified_date 2020-05-27 _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 273.309 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AZU _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 5EP2 _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 AZU C01 C1 C 0 1 N N N -2.155 49.683 39.970 6.583 0.235 -0.000 C01 AZU 1 AZU C02 C2 C 0 1 N N N -1.742 50.838 39.113 5.241 -0.500 -0.001 C02 AZU 2 AZU C03 C3 C 0 1 N N N -2.741 51.930 39.192 5.141 -1.377 -1.250 C03 AZU 3 AZU C04 C4 C 0 1 N N N -1.644 50.383 37.692 5.141 -1.379 1.248 C04 AZU 4 AZU C05 C5 C 0 1 N N N -0.413 51.366 39.519 4.101 0.520 0.000 C05 AZU 5 AZU O06 O1 O 0 1 N N N 0.188 52.341 38.740 2.828 -0.178 -0.000 O06 AZU 6 AZU C07 C6 C 0 1 N N N 1.362 52.885 39.197 1.719 0.578 0.000 C07 AZU 7 AZU O08 O2 O 0 1 N N N 1.708 52.555 40.344 1.809 1.783 0.001 O08 AZU 8 AZU C09 C7 C 0 1 N N N 1.892 54.109 38.501 0.361 -0.075 -0.000 C09 AZU 9 AZU S10 S1 S 0 1 N N N 2.545 55.502 39.378 -0.926 1.203 0.001 S10 AZU 10 AZU C11 C8 C 0 1 N N N 1.164 56.190 40.164 -2.417 0.265 -0.000 C11 AZU 11 AZU N12 N1 N 0 1 N N N -0.029 55.667 39.875 -2.380 -1.043 0.004 N12 AZU 12 AZU N13 N2 N 0 1 N N N -1.129 56.144 40.537 -3.574 -1.774 0.004 N13 AZU 13 AZU C14 C9 C 0 1 N N N -0.971 57.165 41.452 -4.766 -1.151 -0.001 C14 AZU 14 AZU O15 O3 O 0 1 N N N -1.984 57.571 41.971 -5.786 -1.814 -0.002 O15 AZU 15 AZU N16 N3 N 0 1 N N N 0.233 57.704 41.699 -4.849 0.192 -0.006 N16 AZU 16 AZU C17 C10 C 0 1 N N N 1.328 57.243 41.044 -3.726 0.939 0.000 C17 AZU 17 AZU O18 O4 O 0 1 N N N 2.436 57.743 41.206 -3.793 2.154 0.001 O18 AZU 18 AZU H1 H1 H 0 1 N N N -2.229 50.011 41.017 6.655 0.861 -0.890 H1 AZU 19 AZU H2 H2 H 0 1 N N N -3.133 49.308 39.633 6.655 0.859 0.890 H2 AZU 20 AZU H3 H3 H 0 1 N N N -1.407 48.881 39.889 7.396 -0.492 -0.001 H3 AZU 21 AZU H4 H4 H 0 1 N N N -2.825 52.276 40.233 5.212 -0.751 -2.140 H4 AZU 22 AZU H5 H5 H 0 1 N N N -2.422 52.766 38.552 5.953 -2.104 -1.251 H5 AZU 23 AZU H6 H6 H 0 1 N N N -3.718 51.558 38.849 4.185 -1.901 -1.251 H6 AZU 24 AZU H7 H7 H 0 1 N N N -0.905 49.571 37.616 5.953 -2.105 1.247 H7 AZU 25 AZU H8 H8 H 0 1 N N N -2.626 50.018 37.356 5.212 -0.754 2.138 H8 AZU 26 AZU H9 H9 H 0 1 N N N -1.329 51.225 37.058 4.185 -1.902 1.248 H9 AZU 27 AZU H10 H10 H 0 1 N N N 0.277 50.510 39.554 4.173 1.145 0.891 H10 AZU 28 AZU H11 H11 H 0 1 N N N -0.528 51.786 40.529 4.173 1.146 -0.889 H11 AZU 29 AZU H12 H12 H 0 1 N N N 2.700 53.758 37.842 0.256 -0.695 -0.891 H12 AZU 30 AZU H13 H13 H 0 1 N N N 1.062 54.495 37.891 0.256 -0.697 0.889 H13 AZU 31 AZU H14 H14 H 0 1 N N N -2.034 55.758 40.360 -3.541 -2.743 0.007 H14 AZU 32 AZU H15 H15 H 0 1 N N N 0.323 58.444 42.365 -5.718 0.623 -0.009 H15 AZU 33 # # 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 AZU C04 C02 SING N N 1 AZU C09 C07 SING N N 2 AZU C09 S10 SING N N 3 AZU O06 C07 SING N N 4 AZU O06 C05 SING N N 5 AZU C02 C03 SING N N 6 AZU C02 C05 SING N N 7 AZU C02 C01 SING N N 8 AZU C07 O08 DOUB N N 9 AZU S10 C11 SING N N 10 AZU N12 C11 DOUB N N 11 AZU N12 N13 SING N N 12 AZU C11 C17 SING N N 13 AZU N13 C14 SING N N 14 AZU C17 O18 DOUB N N 15 AZU C17 N16 SING N N 16 AZU C14 N16 SING N N 17 AZU C14 O15 DOUB N N 18 AZU C01 H1 SING N N 19 AZU C01 H2 SING N N 20 AZU C01 H3 SING N N 21 AZU C03 H4 SING N N 22 AZU C03 H5 SING N N 23 AZU C03 H6 SING N N 24 AZU C04 H7 SING N N 25 AZU C04 H8 SING N N 26 AZU C04 H9 SING N N 27 AZU C05 H10 SING N N 28 AZU C05 H11 SING N N 29 AZU C09 H12 SING N N 30 AZU C09 H13 SING N N 31 AZU N13 H14 SING N N 32 AZU N16 H15 SING N N 33 # # 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 AZU InChI InChI 1.03 "InChI=1S/C10H15N3O4S/c1-10(2,3)5-17-6(14)4-18-8-7(15)11-9(16)13-12-8/h4-5H2,1-3H3,(H2,11,13,15,16)" AZU InChIKey InChI 1.03 HHKUCSHMOMLQAX-UHFFFAOYSA-N AZU SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O" AZU SMILES CACTVS 3.385 "CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O" AZU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O" AZU SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O" # _pdbx_chem_comp_identifier.comp_id AZU _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "2,2-dimethylpropyl 2-[[3,5-bis(oxidanylidene)-2~{H}-1,2,4-triazin-6-yl]sulfanyl]ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AZU "Create component" 2015-11-11 RCSB AZU "Initial release" 2016-04-20 RCSB AZU "Other modification" 2020-05-27 RCSB ##