data_0HQ # _chem_comp.id 0HQ _chem_comp.name diazomethane _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C H2 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "DIAZOMETHYL GROUP" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-12-09 _chem_comp.pdbx_modified_date 2023-11-03 _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 42.040 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0HQ _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 2djf _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 0HQ C1 C1 C 0 1 N N N Y Y N 0.530 2.239 0.000 1.182 0.000 -0.000 C1 0HQ 1 0HQ N1 N1 N 1 1 N Y N Y Y N 0.722 1.370 0.000 -0.068 0.000 -0.000 N1 0HQ 2 0HQ N2 N2 N -1 1 N Y N Y Y N 0.737 0.471 0.000 -1.192 0.000 0.000 N2 0HQ 3 0HQ H1 H1 H 0 1 N Y N Y Y N -0.500 2.564 0.000 1.722 0.935 0.002 H1 0HQ 4 0HQ H2 H2 H 0 1 N Y N Y Y N 1.327 2.968 0.000 1.722 -0.935 0.002 H2 0HQ 5 # 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 0HQ C1 N1 DOUB N N 1 0HQ N1 N2 DOUB N N 2 0HQ C1 H1 SING N N 3 0HQ C1 H2 SING N N 4 # 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 0HQ SMILES ACDLabs 12.01 "[N-]=[N+]=C" 0HQ SMILES_CANONICAL CACTVS 3.370 "C=[N+]=[N-]" 0HQ SMILES CACTVS 3.370 "C=[N+]=[N-]" 0HQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C=[N+]=[N-]" 0HQ SMILES "OpenEye OEToolkits" 1.7.0 "C=[N+]=[N-]" 0HQ InChI InChI 1.03 InChI=1S/CH2N2/c1-3-2/h1H2 0HQ InChIKey InChI 1.03 YXHKONLOYHBTNS-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 0HQ "SYSTEMATIC NAME" ACDLabs 12.01 diazomethane 0HQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 diazomethane # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0HQ "Create component" 2008-12-09 RCSB 0HQ "Other modification" 2010-09-21 RCSB 0HQ "Other modification" 2010-09-22 RCSB 0HQ "Modify descriptor" 2011-06-04 RCSB 0HQ "Modify synonyms" 2021-03-01 PDBE 0HQ "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0HQ _pdbx_chem_comp_synonyms.name "DIAZOMETHYL GROUP" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #