data_KHZ # _chem_comp.id KHZ _chem_comp.name "1~{H}-1,2,3,4-tetrazol-5-ylmethyldiazane" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C2 H6 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-22 _chem_comp.pdbx_modified_date 2020-07-03 _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 114.109 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KHZ _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 6RSV _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 KHZ C1 C1 C 0 1 Y N N -13.817 2.431 -0.303 -0.342 -0.002 -0.301 C1 KHZ 1 KHZ N N1 N 0 1 N N N -10.915 2.183 -0.622 3.364 -0.054 0.135 N KHZ 2 KHZ C C2 C 0 1 N N N -13.089 1.344 -1.070 1.109 0.043 -0.706 C KHZ 3 KHZ N1 N2 N 0 1 N N N -11.794 1.094 -0.411 1.954 -0.093 0.488 N1 KHZ 4 KHZ N2 N3 N 0 1 Y N N -14.317 2.321 0.918 -1.071 -1.076 -0.122 N2 KHZ 5 KHZ N3 N4 N 0 1 Y N N -14.910 3.513 1.190 -2.256 -0.701 0.218 N3 KHZ 6 KHZ N4 N5 N 0 1 Y N N -14.782 4.327 0.192 -2.302 0.585 0.260 N4 KHZ 7 KHZ N5 N6 N 0 1 Y N N -14.091 3.656 -0.750 -1.139 1.053 -0.049 N5 KHZ 8 KHZ H1 H1 H 0 1 N N N -10.042 2.000 -0.170 3.587 0.790 -0.371 H1 KHZ 9 KHZ H2 H2 H 0 1 N N N -10.763 2.304 -1.603 3.945 -0.147 0.955 H2 KHZ 10 KHZ H3 H3 H 0 1 N N N -12.921 1.671 -2.107 1.319 -0.774 -1.396 H3 KHZ 11 KHZ H4 H4 H 0 1 N N N -13.690 0.423 -1.069 1.320 0.995 -1.194 H4 KHZ 12 KHZ H5 H5 H 0 1 N N N -11.941 0.975 0.571 1.732 0.616 1.171 H5 KHZ 13 KHZ H6 H6 H 0 1 N N N -13.826 4.020 -1.643 -0.889 1.989 -0.096 H6 KHZ 14 # # 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 KHZ C N1 SING N N 1 KHZ C C1 SING N N 2 KHZ N5 C1 SING Y N 3 KHZ N5 N4 SING Y N 4 KHZ N N1 SING N N 5 KHZ C1 N2 DOUB Y N 6 KHZ N4 N3 DOUB Y N 7 KHZ N2 N3 SING Y N 8 KHZ N H1 SING N N 9 KHZ N H2 SING N N 10 KHZ C H3 SING N N 11 KHZ C H4 SING N N 12 KHZ N1 H5 SING N N 13 KHZ N5 H6 SING N N 14 # # 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 KHZ InChI InChI 1.03 "InChI=1S/C2H6N6/c3-4-1-2-5-7-8-6-2/h4H,1,3H2,(H,5,6,7,8)" KHZ InChIKey InChI 1.03 LKTRPEVOGNHGTR-UHFFFAOYSA-N KHZ SMILES_CANONICAL CACTVS 3.385 NNCc1[nH]nnn1 KHZ SMILES CACTVS 3.385 NNCc1[nH]nnn1 KHZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(c1[nH]nnn1)NN" KHZ SMILES "OpenEye OEToolkits" 2.0.7 "C(c1[nH]nnn1)NN" # _pdbx_chem_comp_identifier.comp_id KHZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1~{H}-1,2,3,4-tetrazol-5-ylmethyldiazane" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KHZ "Create component" 2019-05-22 PDBE KHZ "Other modification" 2019-05-24 EBI KHZ "Initial release" 2020-07-08 RCSB ##