data_HX3 # _chem_comp.id HX3 _chem_comp.name "(3,4-dichlorophenyl)hydrazine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 Cl2 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-06 _chem_comp.pdbx_modified_date 2018-12-07 _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 177.031 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HX3 _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 5Z9B _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 HX3 C1 C1 C 0 1 Y N N -24.367 19.944 -19.420 0.362 -0.540 -0.005 C1 HX3 1 HX3 C2 C2 C 0 1 Y N N -23.703 21.146 -19.622 0.956 0.712 0.001 C2 HX3 2 HX3 C3 C3 C 0 1 Y N N -24.405 22.258 -20.045 0.173 1.852 0.003 C3 HX3 3 HX3 C4 C4 C 0 1 Y N N -25.770 22.175 -20.257 -1.205 1.746 -0.002 C4 HX3 4 HX3 C5 C5 C 0 1 Y N N -26.438 20.976 -20.052 -1.804 0.493 -0.008 C5 HX3 5 HX3 C6 C6 C 0 1 Y N N -25.732 19.854 -19.627 -1.016 -0.651 -0.016 C6 HX3 6 HX3 CL7 CL1 CL 0 0 N N N -23.500 18.527 -18.923 1.348 -1.968 -0.007 CL7 HX3 7 HX3 CL8 CL2 CL 0 0 N N N -22.000 21.281 -19.333 2.687 0.849 0.008 CL8 HX3 8 HX3 N9 N1 N 0 1 N N N -27.825 20.912 -20.283 -3.197 0.383 -0.013 N9 HX3 9 HX3 N10 N2 N 0 1 N N N -28.560 19.717 -20.460 -3.785 -0.850 -0.019 N10 HX3 10 HX3 H1 H1 H 0 1 N N N -23.889 23.192 -20.210 0.639 2.826 0.008 H1 HX3 11 HX3 H2 H2 H 0 1 N N N -26.318 23.047 -20.583 -1.815 2.636 0.004 H2 HX3 12 HX3 H3 H3 H 0 1 N N N -26.247 18.919 -19.460 -1.479 -1.627 -0.021 H3 HX3 13 HX3 H4 H4 H 0 1 N N N -27.983 21.448 -21.112 -3.746 1.182 -0.012 H4 HX3 14 HX3 H5 H5 H 0 1 N N N -29.524 19.937 -20.608 -3.468 -1.406 0.761 H5 HX3 15 HX3 H6 H6 H 0 1 N N N -28.205 19.222 -21.253 -4.791 -0.771 -0.022 H6 HX3 16 # 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 HX3 N10 N9 SING N N 1 HX3 N9 C5 SING N N 2 HX3 C4 C5 DOUB Y N 3 HX3 C4 C3 SING Y N 4 HX3 C5 C6 SING Y N 5 HX3 C3 C2 DOUB Y N 6 HX3 C6 C1 DOUB Y N 7 HX3 C2 C1 SING Y N 8 HX3 C2 CL8 SING N N 9 HX3 C1 CL7 SING N N 10 HX3 C3 H1 SING N N 11 HX3 C4 H2 SING N N 12 HX3 C6 H3 SING N N 13 HX3 N9 H4 SING N N 14 HX3 N10 H5 SING N N 15 HX3 N10 H6 SING N N 16 # 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 HX3 SMILES ACDLabs 12.01 "c1(Cl)c(Cl)ccc(c1)NN" HX3 InChI InChI 1.03 "InChI=1S/C6H6Cl2N2/c7-5-2-1-4(10-9)3-6(5)8/h1-3,10H,9H2" HX3 InChIKey InChI 1.03 YMJSQPNVQRHZDW-UHFFFAOYSA-N HX3 SMILES_CANONICAL CACTVS 3.385 "NNc1ccc(Cl)c(Cl)c1" HX3 SMILES CACTVS 3.385 "NNc1ccc(Cl)c(Cl)c1" HX3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NN)Cl)Cl" HX3 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1NN)Cl)Cl" # 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 HX3 "SYSTEMATIC NAME" ACDLabs 12.01 "(3,4-dichlorophenyl)hydrazine" HX3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3,4-dichlorophenyl)diazane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HX3 "Create component" 2018-02-06 RCSB HX3 "Initial release" 2018-12-12 RCSB #