data_7VS # _chem_comp.id 7VS _chem_comp.name "(4E)-4-hydrazinylidene-1,4-dihydroquinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-08 _chem_comp.pdbx_modified_date 2017-01-26 _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 159.188 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7VS _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 5U60 _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 7VS N01 N1 N 0 1 N N N 21.060 -70.113 98.808 3.392 1.122 0.105 N01 7VS 1 7VS N02 N2 N 0 1 N N N 19.877 -70.722 99.349 2.000 1.281 0.127 N02 7VS 2 7VS C03 C1 C 0 1 N N N 19.640 -70.681 100.690 1.219 0.241 -0.031 C03 7VS 3 7VS C04 C2 C 0 1 N N N 20.634 -70.338 101.582 1.770 -1.116 -0.227 C04 7VS 4 7VS C05 C3 C 0 1 N N N 20.366 -70.357 102.944 0.950 -2.171 -0.127 C05 7VS 5 7VS N06 N3 N 0 1 N N N 19.205 -70.695 103.485 -0.388 -2.029 0.159 N06 7VS 6 7VS C07 C4 C 0 1 Y N N 18.193 -71.054 102.630 -1.025 -0.799 0.074 C07 7VS 7 7VS C08 C5 C 0 1 Y N N 16.952 -71.449 103.184 -2.410 -0.708 0.082 C08 7VS 8 7VS C09 C6 C 0 1 Y N N 15.899 -71.764 102.367 -3.018 0.530 0.000 C09 7VS 9 7VS C10 C7 C 0 1 Y N N 16.050 -71.777 100.986 -2.259 1.684 -0.090 C10 7VS 10 7VS C11 C8 C 0 1 Y N N 17.242 -71.430 100.415 -0.879 1.612 -0.100 C11 7VS 11 7VS C12 C9 C 0 1 Y N N 18.359 -71.074 101.223 -0.259 0.371 -0.014 C12 7VS 12 7VS H1 H1 H 0 1 N N N 21.075 -70.236 97.816 3.970 1.892 0.222 H1 7VS 13 7VS H2 H2 H 0 1 N N N 21.060 -69.136 99.023 3.777 0.241 -0.022 H2 7VS 14 7VS H4 H4 H 0 1 N N N 21.613 -70.057 101.224 2.818 -1.256 -0.449 H4 7VS 15 7VS H5 H5 H 0 1 N N N 21.165 -70.075 103.614 1.352 -3.163 -0.275 H5 7VS 16 7VS H6 H6 H 0 1 N N N 16.835 -71.502 104.256 -3.011 -1.603 0.152 H6 7VS 17 7VS H7 H7 H 0 1 N N N 14.940 -72.005 102.801 -4.096 0.597 0.006 H7 7VS 18 7VS H8 H8 H 0 1 N N N 15.219 -72.064 100.359 -2.747 2.646 -0.153 H8 7VS 19 7VS H9 H9 H 0 1 N N N 17.338 -71.426 99.339 -0.288 2.513 -0.171 H9 7VS 20 7VS H3 H3 H 0 1 N N N 19.071 -70.689 104.476 -0.899 -2.809 0.427 H3 7VS 21 # 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 7VS N01 N02 SING N N 1 7VS N02 C03 DOUB N E 2 7VS C11 C10 DOUB Y N 3 7VS C11 C12 SING Y N 4 7VS C03 C12 SING N N 5 7VS C03 C04 SING N N 6 7VS C10 C09 SING Y N 7 7VS C12 C07 DOUB Y N 8 7VS C04 C05 DOUB N N 9 7VS C09 C08 DOUB Y N 10 7VS C07 C08 SING Y N 11 7VS C07 N06 SING N N 12 7VS C05 N06 SING N N 13 7VS N01 H1 SING N N 14 7VS N01 H2 SING N N 15 7VS C04 H4 SING N N 16 7VS C05 H5 SING N N 17 7VS C08 H6 SING N N 18 7VS C09 H7 SING N N 19 7VS C10 H8 SING N N 20 7VS C11 H9 SING N N 21 7VS N06 H3 SING N N 22 # 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 7VS SMILES ACDLabs 12.01 "N\N=C1\c2c(NC=C1)cccc2" 7VS InChI InChI 1.03 "InChI=1S/C9H9N3/c10-12-9-5-6-11-8-4-2-1-3-7(8)9/h1-6H,10H2,(H,11,12)" 7VS InChIKey InChI 1.03 MYGFXCLXHGITIQ-UHFFFAOYSA-N 7VS SMILES_CANONICAL CACTVS 3.385 N\N=C1/C=CNc2ccccc12 7VS SMILES CACTVS 3.385 NN=C1C=CNc2ccccc12 7VS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)/C(=N/N)/C=CN2" 7VS SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=NN)C=CN2" # 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 7VS "SYSTEMATIC NAME" ACDLabs 12.01 "(4E)-4-hydrazinylidene-1,4-dihydroquinoline" 7VS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{E})-1~{H}-quinolin-4-ylidenediazane" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7VS "Create component" 2016-12-08 RCSB 7VS "Initial release" 2017-02-01 RCSB #