data_45Y # _chem_comp.id 45Y _chem_comp.name "2-(4-fluorophenyl)acetohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H9 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-10 _chem_comp.pdbx_modified_date 2016-02-12 _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 168.168 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 45Y _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 4Y3M _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 45Y C4 C1 C 0 1 Y N N -22.087 -11.969 17.553 0.872 -1.244 -0.353 C4 45Y 1 45Y C5 C2 C 0 1 Y N N -21.503 -13.198 17.300 2.176 -1.193 0.103 C5 45Y 2 45Y C6 C3 C 0 1 N N N -21.996 -9.459 17.760 -1.202 -0.138 -1.212 C6 45Y 3 45Y N1 N1 N 0 1 N N N -20.585 -6.264 16.436 -4.343 0.067 0.797 N1 45Y 4 45Y C7 C4 C 0 1 N N N -21.665 -8.402 16.726 -2.151 -0.016 -0.048 C7 45Y 5 45Y O O1 O 0 1 N N N -22.187 -8.398 15.608 -1.718 0.105 1.078 O 45Y 6 45Y N N2 N 0 1 N N N -20.797 -7.475 17.130 -3.482 -0.043 -0.258 N 45Y 7 45Y C3 C5 C 0 1 Y N N -21.351 -10.796 17.471 0.218 -0.080 -0.710 C3 45Y 8 45Y C2 C6 C 0 1 Y N N -20.013 -10.882 17.126 0.865 1.137 -0.607 C2 45Y 9 45Y C1 C7 C 0 1 Y N N -19.414 -12.103 16.872 2.167 1.192 -0.147 C1 45Y 10 45Y C C8 C 0 1 Y N N -20.180 -13.228 16.966 2.825 0.026 0.206 C 45Y 11 45Y F F1 F 0 1 N N N -19.599 -14.436 16.707 4.098 0.078 0.656 F 45Y 12 45Y H1 H1 H 0 1 N N N -23.133 -11.922 17.819 0.366 -2.195 -0.434 H1 45Y 13 45Y H2 H2 H 0 1 N N N -22.079 -14.109 17.365 2.688 -2.103 0.378 H2 45Y 14 45Y H3 H3 H 0 1 N N N -21.648 -9.108 18.743 -1.369 -1.088 -1.719 H3 45Y 15 45Y H4 H4 H 0 1 N N N -23.087 -9.595 17.784 -1.375 0.682 -1.909 H4 45Y 16 45Y H5 H5 H 0 1 N N N -19.894 -5.722 16.914 -4.164 0.910 1.322 H5 45Y 17 45Y H6 H6 H 0 1 N N N -20.269 -6.463 15.508 -5.302 0.031 0.486 H6 45Y 18 45Y H7 H7 H 0 1 N N N -20.271 -7.645 17.964 -3.829 -0.140 -1.159 H7 45Y 19 45Y H8 H8 H 0 1 N N N -19.426 -9.979 17.054 0.353 2.046 -0.887 H8 45Y 20 45Y H9 H9 H 0 1 N N N -18.369 -12.164 16.607 2.672 2.143 -0.067 H9 45Y 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 45Y O C7 DOUB N N 1 45Y N1 N SING N N 2 45Y F C SING N N 3 45Y C7 N SING N N 4 45Y C7 C6 SING N N 5 45Y C1 C DOUB Y N 6 45Y C1 C2 SING Y N 7 45Y C C5 SING Y N 8 45Y C2 C3 DOUB Y N 9 45Y C5 C4 DOUB Y N 10 45Y C3 C4 SING Y N 11 45Y C3 C6 SING N N 12 45Y C4 H1 SING N N 13 45Y C5 H2 SING N N 14 45Y C6 H3 SING N N 15 45Y C6 H4 SING N N 16 45Y N1 H5 SING N N 17 45Y N1 H6 SING N N 18 45Y N H7 SING N N 19 45Y C2 H8 SING N N 20 45Y C1 H9 SING N N 21 # 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 45Y SMILES ACDLabs 12.01 "Fc1ccc(cc1)CC(=O)NN" 45Y InChI InChI 1.03 "InChI=1S/C8H9FN2O/c9-7-3-1-6(2-4-7)5-8(12)11-10/h1-4H,5,10H2,(H,11,12)" 45Y InChIKey InChI 1.03 PFBNINAURUGQRR-UHFFFAOYSA-N 45Y SMILES_CANONICAL CACTVS 3.385 "NNC(=O)Cc1ccc(F)cc1" 45Y SMILES CACTVS 3.385 "NNC(=O)Cc1ccc(F)cc1" 45Y SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CC(=O)NN)F" 45Y SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1CC(=O)NN)F" # 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 45Y "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-fluorophenyl)acetohydrazide" 45Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-fluorophenyl)ethanehydrazide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 45Y "Create component" 2015-02-10 EBI 45Y "Initial release" 2016-02-17 RCSB #