data_45L # _chem_comp.id 45L _chem_comp.name 3-methylbenzohydrazide _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 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 150.178 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 45L _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 4Y36 _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 45L C4 C1 C 0 1 Y N N 1.088 10.799 11.287 1.505 1.868 -0.003 C4 45L 1 45L C5 C2 C 0 1 Y N N 1.235 9.426 11.337 0.192 1.444 0.002 C5 45L 2 45L C6 C3 C 0 1 N N N 2.980 11.673 8.117 3.382 -1.412 -0.008 C6 45L 3 45L N1 N1 N 0 1 N N N 2.263 5.280 9.072 -3.803 0.089 0.017 N1 45L 4 45L C7 C4 C 0 1 N N N 2.117 7.283 10.388 -1.501 -0.383 0.013 C7 45L 5 45L O O1 O 0 1 N N N 2.011 6.656 11.439 -1.750 -1.573 0.018 O 45L 6 45L N N2 N 0 1 N N N 2.343 6.682 9.218 -2.506 0.516 0.012 N 45L 7 45L C C5 C 0 1 Y N N 1.956 8.768 10.349 -0.097 0.079 0.008 C 45L 8 45L C3 C6 C 0 1 Y N N 1.659 11.518 10.254 2.534 0.944 -0.008 C3 45L 9 45L C2 C7 C 0 1 Y N N 2.374 10.885 9.249 2.255 -0.412 -0.008 C2 45L 10 45L C1 C8 C 0 1 Y N N 2.517 9.506 9.313 0.947 -0.849 0.008 C1 45L 11 45L H1 H1 H 0 1 N N N 0.527 11.310 12.055 1.730 2.925 -0.007 H1 45L 12 45L H2 H2 H 0 1 N N N 0.789 8.864 12.145 -0.610 2.167 0.003 H2 45L 13 45L H3 H3 H 0 1 N N N 2.255 11.749 7.293 3.644 -1.663 -1.036 H3 45L 14 45L H4 H4 H 0 1 N N N 3.240 12.682 8.471 4.249 -0.982 0.493 H4 45L 15 45L H5 H5 H 0 1 N N N 3.888 11.164 7.761 3.068 -2.313 0.517 H5 45L 16 45L H6 H6 H 0 1 N N N 2.465 5.031 8.125 -4.441 0.871 0.016 H6 45L 17 45L H7 H7 H 0 1 N N N 2.926 4.843 9.680 -3.984 -0.527 -0.762 H7 45L 18 45L H8 H8 H 0 1 N N N 2.576 7.241 8.422 -2.307 1.465 0.009 H8 45L 19 45L H9 H9 H 0 1 N N N 1.546 12.592 10.229 3.560 1.281 -0.012 H9 45L 20 45L H10 H10 H 0 1 N N N 3.076 8.996 8.542 0.730 -1.907 0.022 H10 45L 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 45L C6 C2 SING N N 1 45L N1 N SING N N 2 45L N C7 SING N N 3 45L C2 C1 DOUB Y N 4 45L C2 C3 SING Y N 5 45L C1 C SING Y N 6 45L C3 C4 DOUB Y N 7 45L C C7 SING N N 8 45L C C5 DOUB Y N 9 45L C7 O DOUB N N 10 45L C4 C5 SING Y N 11 45L C4 H1 SING N N 12 45L C5 H2 SING N N 13 45L C6 H3 SING N N 14 45L C6 H4 SING N N 15 45L C6 H5 SING N N 16 45L N1 H6 SING N N 17 45L N1 H7 SING N N 18 45L N H8 SING N N 19 45L C3 H9 SING N N 20 45L C1 H10 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 45L SMILES ACDLabs 12.01 "O=C(NN)c1cccc(c1)C" 45L InChI InChI 1.03 "InChI=1S/C8H10N2O/c1-6-3-2-4-7(5-6)8(11)10-9/h2-5H,9H2,1H3,(H,10,11)" 45L InChIKey InChI 1.03 XFNNAMBYJSQXKF-UHFFFAOYSA-N 45L SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(c1)C(=O)NN" 45L SMILES CACTVS 3.385 "Cc1cccc(c1)C(=O)NN" 45L SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)C(=O)NN" 45L SMILES "OpenEye OEToolkits" 1.9.2 "Cc1cccc(c1)C(=O)NN" # 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 45L "SYSTEMATIC NAME" ACDLabs 12.01 3-methylbenzohydrazide 45L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 3-methylbenzohydrazide # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 45L "Create component" 2015-02-10 EBI 45L "Initial release" 2016-02-17 RCSB #