data_ZNN # _chem_comp.id ZNN _chem_comp.name "N-(4-aminobutyl)-2-azidoacetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H13 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-09 _chem_comp.pdbx_modified_date 2015-03-06 _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 171.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZNN _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 4ME1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 ZNN N N N 0 1 N N N 29.403 12.860 43.039 6.045 -0.290 0.280 N ZNN 1 ZNN CA CA C 0 1 N N N 29.507 13.398 44.362 4.847 0.549 0.146 CA ZNN 2 ZNN CB CB C 0 1 N N N 29.366 12.496 45.552 3.604 -0.341 0.089 CB ZNN 3 ZNN CG CG C 0 1 N N N 28.807 13.005 46.841 2.356 0.533 -0.051 CG ZNN 4 ZNN CD CD C 0 1 N N N 27.331 13.154 47.033 1.114 -0.358 -0.108 CD ZNN 5 ZNN NE NE N 0 1 N N N 26.538 13.696 45.969 -0.081 0.479 -0.241 NE ZNN 6 ZNN CZ CZ C 0 1 N N N 25.449 14.603 46.204 -1.300 -0.092 -0.311 CZ ZNN 7 ZNN O O O 0 1 N N N 25.169 14.941 47.344 -1.407 -1.299 -0.263 O ZNN 8 ZNN CO CO C 0 1 N N N 24.662 15.139 45.043 -2.529 0.769 -0.449 CO ZNN 9 ZNN N6 N6 N 0 1 N N N 23.647 16.133 45.249 -3.719 -0.084 -0.503 N6 ZNN 10 ZNN N8 N8 N 1 1 N N N 23.896 17.145 45.900 -4.523 0.023 0.275 N8 ZNN 11 ZNN N9 N9 N -1 1 N N N 23.576 17.213 47.076 -5.328 0.131 1.053 N9 ZNN 12 ZNN H1 H1 H 0 1 N N N 29.521 13.594 42.370 6.880 0.275 0.319 H1 ZNN 13 ZNN H2 H2 H 0 1 N N N 30.113 12.169 42.904 5.977 -0.891 1.087 H2 ZNN 14 ZNN H4 H4 H 0 1 N N N 30.498 13.869 44.436 4.775 1.219 1.002 H4 ZNN 15 ZNN H5 H5 H 0 1 N N N 28.727 14.169 44.454 4.915 1.136 -0.770 H5 ZNN 16 ZNN H6 H6 H 0 1 N N N 28.720 11.663 45.238 3.676 -1.011 -0.768 H6 ZNN 17 ZNN H7 H7 H 0 1 N N N 30.373 12.115 45.777 3.536 -0.928 1.005 H7 ZNN 18 ZNN H8 H8 H 0 1 N N N 29.157 12.319 47.627 2.284 1.203 0.806 H8 ZNN 19 ZNN H9 H9 H 0 1 N N N 29.246 14.001 47.001 2.425 1.120 -0.967 H9 ZNN 20 ZNN H10 H10 H 0 1 N N N 27.185 13.806 47.907 1.186 -1.028 -0.964 H10 ZNN 21 ZNN H11 H11 H 0 1 N N N 26.933 12.152 47.252 1.045 -0.945 0.808 H11 ZNN 22 ZNN H12 H12 H 0 1 N N N 26.751 13.433 45.028 0.005 1.445 -0.280 H12 ZNN 23 ZNN H13 H13 H 0 1 N N N 24.168 14.277 44.572 -2.601 1.439 0.408 H13 ZNN 24 ZNN H14 H14 H 0 1 N N N 25.390 15.572 44.342 -2.461 1.356 -1.365 H14 ZNN 25 # 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 ZNN N CA SING N N 1 ZNN CA CB SING N N 2 ZNN CO N6 SING N N 3 ZNN CO CZ SING N N 4 ZNN N6 N8 DOUB N N 5 ZNN CB CG SING N N 6 ZNN N8 N9 DOUB N N 7 ZNN NE CZ SING N N 8 ZNN NE CD SING N N 9 ZNN CZ O DOUB N N 10 ZNN CG CD SING N N 11 ZNN N H1 SING N N 12 ZNN N H2 SING N N 13 ZNN CA H4 SING N N 14 ZNN CA H5 SING N N 15 ZNN CB H6 SING N N 16 ZNN CB H7 SING N N 17 ZNN CG H8 SING N N 18 ZNN CG H9 SING N N 19 ZNN CD H10 SING N N 20 ZNN CD H11 SING N N 21 ZNN NE H12 SING N N 22 ZNN CO H13 SING N N 23 ZNN CO H14 SING N N 24 # 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 ZNN SMILES ACDLabs 12.01 "[N-]=[N+]=N\CC(=O)NCCCCN" ZNN InChI InChI 1.03 "InChI=1S/C6H13N5O/c7-3-1-2-4-9-6(12)5-10-11-8/h1-5,7H2,(H,9,12)" ZNN InChIKey InChI 1.03 SISZTIABCFMEIA-UHFFFAOYSA-N ZNN SMILES_CANONICAL CACTVS 3.385 "NCCCCNC(=O)CN=[N+]=[N-]" ZNN SMILES CACTVS 3.385 "NCCCCNC(=O)CN=[N+]=[N-]" ZNN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CCNC(=O)CN=[N+]=[N-])CN" ZNN SMILES "OpenEye OEToolkits" 1.7.6 "C(CCNC(=O)CN=[N+]=[N-])CN" # 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 ZNN "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-aminobutyl)-2-azidoacetamide" ZNN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-(4-azanylbutyl)-2-azido-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 ZNN "Create component" 2013-10-09 PDBJ ZNN "Initial release" 2015-03-11 RCSB #