data_601 # _chem_comp.id 601 _chem_comp.name "4-(dimethylamino)benzohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-06 _chem_comp.pdbx_modified_date 2017-01-06 _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 179.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 601 _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 5HCO _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 601 C4 C1 C 0 1 Y N N -2.572 2.873 10.492 0.159 1.341 0.004 C4 601 1 601 C5 C2 C 0 1 Y N N -1.314 2.395 10.131 0.950 0.188 0.007 C5 601 2 601 C6 C3 C 0 1 N N N -0.239 3.369 9.767 2.421 0.300 0.011 C6 601 3 601 N1 N1 N 0 1 N N N 1.017 2.899 9.696 3.181 -0.812 0.013 N1 601 4 601 C7 C4 C 0 1 Y N N -1.137 1.017 10.051 0.343 -1.072 0.006 C7 601 5 601 C8 C5 C 0 1 Y N N -2.186 0.150 10.291 -1.029 -1.173 0.003 C8 601 6 601 N2 N2 N 0 1 N N N 2.092 3.738 9.334 4.543 -0.709 0.017 N2 601 7 601 O O1 O 0 1 N N N -0.492 4.540 9.513 2.947 1.396 0.012 O 601 8 601 C3 C6 C 0 1 Y N N -3.620 2.008 10.748 -1.213 1.233 0.001 C3 601 9 601 C2 C7 C 0 1 Y N N -3.450 0.627 10.635 -1.814 -0.023 -0.001 C2 601 10 601 N N3 N 0 1 N N N -4.511 -0.236 10.831 -3.200 -0.128 -0.004 N 601 11 601 C1 C8 C 0 1 N N N -4.358 -1.670 10.638 -4.027 1.081 -0.008 C1 601 12 601 C C9 C 0 1 N N N -5.834 0.257 11.177 -3.834 -1.449 -0.005 C 601 13 601 H1 H1 H 0 1 N N N -2.731 3.938 10.573 0.625 2.316 0.009 H1 601 14 601 H2 H2 H 0 1 N N N 1.194 1.937 9.903 2.761 -1.687 0.013 H2 601 15 601 H3 H3 H 0 1 N N N -0.165 0.619 9.798 0.951 -1.964 0.008 H3 601 16 601 H4 H4 H 0 1 N N N -2.024 -0.915 10.211 -1.498 -2.146 0.002 H4 601 17 601 H5 H5 H 0 1 N N N 2.942 3.211 9.337 4.975 -1.620 0.019 H5 601 18 601 H6 H6 H 0 1 N N N 1.932 4.108 8.419 4.866 -0.157 -0.764 H6 601 19 601 H7 H7 H 0 1 N N N -4.581 2.405 11.039 -1.824 2.124 0.003 H7 601 20 601 H8 H8 H 0 1 N N N -5.315 -2.172 10.844 -3.805 1.670 -0.898 H8 601 21 601 H9 H9 H 0 1 N N N -4.055 -1.870 9.600 -5.080 0.801 -0.010 H9 601 22 601 H10 H10 H 0 1 N N N -3.588 -2.052 11.325 -3.810 1.672 0.882 H10 601 23 601 H11 H11 H 0 1 N N N -6.525 -0.592 11.286 -3.994 -1.776 1.023 H11 601 24 601 H12 H12 H 0 1 N N N -5.782 0.812 12.126 -4.792 -1.392 -0.521 H12 601 25 601 H13 H13 H 0 1 N N N -6.196 0.925 10.381 -3.187 -2.162 -0.516 H13 601 26 # 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 601 N2 N1 SING N N 1 601 O C6 DOUB N N 2 601 N1 C6 SING N N 3 601 C6 C5 SING N N 4 601 C7 C5 DOUB Y N 5 601 C7 C8 SING Y N 6 601 C5 C4 SING Y N 7 601 C8 C2 DOUB Y N 8 601 C4 C3 DOUB Y N 9 601 C2 C3 SING Y N 10 601 C2 N SING N N 11 601 C1 N SING N N 12 601 N C SING N N 13 601 C4 H1 SING N N 14 601 N1 H2 SING N N 15 601 C7 H3 SING N N 16 601 C8 H4 SING N N 17 601 N2 H5 SING N N 18 601 N2 H6 SING N N 19 601 C3 H7 SING N N 20 601 C1 H8 SING N N 21 601 C1 H9 SING N N 22 601 C1 H10 SING N N 23 601 C H11 SING N N 24 601 C H12 SING N N 25 601 C H13 SING N N 26 # 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 601 InChI InChI 1.03 "InChI=1S/C9H13N3O/c1-12(2)8-5-3-7(4-6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)" 601 InChIKey InChI 1.03 HITIGLAGJBMISF-UHFFFAOYSA-N 601 SMILES_CANONICAL CACTVS 3.385 "CN(C)c1ccc(cc1)C(=O)NN" 601 SMILES CACTVS 3.385 "CN(C)c1ccc(cc1)C(=O)NN" 601 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN(C)c1ccc(cc1)C(=O)NN" 601 SMILES "OpenEye OEToolkits" 2.0.4 "CN(C)c1ccc(cc1)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 601 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-(dimethylamino)benzohydrazide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 601 "Create component" 2016-01-06 EBI 601 "Initial release" 2017-01-11 RCSB #