data_ISZ # _chem_comp.id ISZ _chem_comp.name "4-(DIAZENYLCARBONYL)PYRIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H5 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ISONIAZID; TUBAZID; RIMITSID; ISONICOTINYLHYDRAZINE; LANIZID; NYDRAZID" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-08-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 135.123 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ISZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1W6F _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 ISZ C2 C2 C 0 1 Y N N 21.565 10.586 22.002 0.226 -0.420 0.973 C2 ISZ 1 ISZ C4 C4 C 0 1 Y N N 22.380 10.718 23.133 -0.632 -1.322 1.580 C4 ISZ 2 ISZ N1 N1 N 0 1 Y N N 23.717 10.683 23.023 -0.409 -1.882 2.791 N1 ISZ 3 ISZ C5 C5 C 0 1 Y N N 24.339 10.490 21.868 0.730 -1.516 3.421 C5 ISZ 4 ISZ C3 C3 C 0 1 Y N N 23.579 10.346 20.700 1.652 -0.623 2.900 C3 ISZ 5 ISZ C1 C1 C 0 1 Y N N 22.174 10.412 20.756 1.388 -0.068 1.652 C1 ISZ 6 ISZ C6 C6 C 0 1 N N N 21.323 10.180 19.473 2.323 0.874 1.060 C6 ISZ 7 ISZ O1 O1 O 0 1 N N N 20.138 9.881 19.524 3.365 1.192 1.666 O1 ISZ 8 ISZ N2 N2 N 0 1 N N N 21.962 10.201 18.307 1.986 1.386 -0.194 N2 ISZ 9 ISZ N3 N3 N 0 1 N N N 21.297 9.975 17.283 2.832 2.186 -0.639 N3 ISZ 10 ISZ H2 H2 H 0 1 N N N 20.466 10.619 22.092 -0.009 -0.006 -0.002 H2 ISZ 11 ISZ H4 H4 H 0 1 N N N 21.918 10.852 24.125 -1.551 -1.629 1.093 H4 ISZ 12 ISZ H5 H5 H 0 1 N N N 25.440 10.443 21.827 0.889 -1.977 4.390 H5 ISZ 13 ISZ H3 H3 H 0 1 N N N 24.083 10.180 19.733 2.549 -0.369 3.455 H3 ISZ 14 ISZ HN1 HN1 H 0 1 N N N 21.865 10.013 16.461 2.560 2.546 -1.560 HN1 ISZ 15 # # 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 ISZ C2 C4 DOUB Y N 1 ISZ C2 C1 SING Y N 2 ISZ C2 H2 SING N N 3 ISZ C4 N1 SING Y N 4 ISZ C4 H4 SING N N 5 ISZ N1 C5 DOUB Y N 6 ISZ C5 C3 SING Y N 7 ISZ C5 H5 SING N N 8 ISZ C3 C1 DOUB Y N 9 ISZ C3 H3 SING N N 10 ISZ C1 C6 SING N N 11 ISZ C6 O1 DOUB N N 12 ISZ C6 N2 SING N N 13 ISZ N2 N3 DOUB N N 14 ISZ HN1 N3 SING N N 15 # # 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 ISZ SMILES ACDLabs 10.04 "O=C(N=[N@H])c1ccncc1" ISZ SMILES_CANONICAL CACTVS 3.341 "N=NC(=O)c1ccncc1" ISZ SMILES CACTVS 3.341 "N=NC(=O)c1ccncc1" ISZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=N/C(=O)c1ccncc1" ISZ SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=NC(=O)c1ccncc1" ISZ InChI InChI 1.03 "InChI=1S/C6H5N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4,7H/b9-7+" ISZ InChIKey InChI 1.03 QFLYISKABRUWCS-VQHVLOKHSA-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 ISZ "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(E)-diazenylcarbonyl]pyridine" ISZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-iminopyridine-4-carboxamide # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ISZ "Create component" 2004-08-17 EBI ISZ "Modify descriptor" 2011-06-04 RCSB ISZ "Modify synonyms" 2020-06-05 PDBE # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 ISZ ISONIAZID ? ? 2 ISZ TUBAZID ? ? 3 ISZ RIMITSID ? ? 4 ISZ ISONICOTINYLHYDRAZINE ? ? 5 ISZ LANIZID ? ? 6 ISZ NYDRAZID ? ? ##