data_DA9 # _chem_comp.id DA9 _chem_comp.name "2-azido-N-(2-sulfanylethyl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H8 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-05 _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 160.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DA9 _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 3KIG _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 DA9 N1 N1 N 1 1 N N N 0.257 -0.811 0.004 -3.979 -0.069 0.211 N1 DA9 1 DA9 N2 N2 N 0 1 N N N 0.499 0.329 0.042 -3.154 -0.079 -0.552 N2 DA9 2 DA9 C3 C3 C 0 1 N N N -0.468 1.330 0.001 -2.001 0.812 -0.396 C3 DA9 3 DA9 C4 C4 C 0 1 N N N -0.357 2.158 1.189 -0.741 -0.010 -0.300 C4 DA9 4 DA9 O5 O5 O 0 1 N N N 0.102 3.289 1.110 -0.801 -1.220 -0.356 O5 DA9 5 DA9 N6 N6 N 0 1 N N N -0.674 1.720 2.366 0.451 0.600 -0.151 N6 DA9 6 DA9 C7 C7 C 0 1 N N N -1.988 1.566 2.809 1.676 -0.198 -0.057 C7 DA9 7 DA9 C8 C8 C 0 1 N N N -2.018 0.898 4.202 2.880 0.732 0.106 C8 DA9 8 DA9 S9 S9 S 0 1 N N N -3.705 0.758 4.833 4.396 -0.257 0.222 S9 DA9 9 DA9 N10 N10 N -1 1 N N N 0.029 -1.950 -0.034 -4.804 -0.060 0.974 N10 DA9 10 DA9 H3 H3 H 0 1 N N N -0.316 1.951 -0.894 -1.936 1.476 -1.257 H3 DA9 11 DA9 H3A H3A H 0 1 N N N -1.468 0.873 -0.036 -2.119 1.403 0.512 H3A DA9 12 DA9 HN6 HN6 H 0 1 N N N 0.066 1.478 2.994 0.499 1.568 -0.106 HN6 DA9 13 DA9 H7 H7 H 0 1 N N N -2.464 2.556 2.874 1.611 -0.863 0.804 H7 DA9 14 DA9 H7A H7A H 0 1 N N N -2.537 0.934 2.095 1.794 -0.790 -0.965 H7A DA9 15 DA9 H8 H8 H 0 1 N N N -1.585 -0.110 4.121 2.945 1.397 -0.755 H8 DA9 16 DA9 H8A H8A H 0 1 N N N -1.428 1.509 4.901 2.762 1.323 1.014 H8A DA9 17 DA9 HS9 HS9 H 0 1 N N N -3.516 0.185 5.985 5.356 0.675 0.360 HS9 DA9 18 # 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 DA9 N1 N2 DOUB N N 1 DA9 N1 N10 DOUB N N 2 DA9 N2 C3 SING N N 3 DA9 C3 C4 SING N N 4 DA9 C3 H3 SING N N 5 DA9 C3 H3A SING N N 6 DA9 C4 O5 DOUB N N 7 DA9 C4 N6 SING N N 8 DA9 N6 C7 SING N N 9 DA9 N6 HN6 SING N N 10 DA9 C7 C8 SING N N 11 DA9 C7 H7 SING N N 12 DA9 C7 H7A SING N N 13 DA9 C8 S9 SING N N 14 DA9 C8 H8 SING N N 15 DA9 C8 H8A SING N N 16 DA9 S9 HS9 SING N N 17 # 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 DA9 SMILES_CANONICAL CACTVS 3.352 "SCCNC(=O)CN=[N+]=[N-]" DA9 SMILES CACTVS 3.352 "SCCNC(=O)CN=[N+]=[N-]" DA9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CS)NC(=O)CN=[N+]=[N-]" DA9 SMILES "OpenEye OEToolkits" 1.7.0 "C(CS)NC(=O)CN=[N+]=[N-]" DA9 InChI InChI 1.03 "InChI=1S/C4H8N4OS/c5-8-7-3-4(9)6-1-2-10/h10H,1-3H2,(H,6,9)" DA9 InChIKey InChI 1.03 JSHBGIMPVAGZMY-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 DA9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2-azido-N-(2-sulfanylethyl)ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DA9 "Create component" 2009-11-05 RCSB DA9 "Modify descriptor" 2011-06-04 RCSB #