data_47S # _chem_comp.id 47S _chem_comp.name "3-(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 2015-02-11 _chem_comp.pdbx_modified_date 2016-02-26 _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 179.219 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 47S _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 4Y50 _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 47S C4 C1 C 0 1 Y N N -15.019 9.800 58.538 0.525 -2.276 0.003 C4 47S 1 47S C5 C2 C 0 1 Y N N -15.051 8.426 58.677 -0.701 -1.643 -0.001 C5 47S 2 47S C6 C3 C 0 1 Y N N -15.602 7.853 59.812 -0.768 -0.249 -0.006 C6 47S 3 47S N1 N1 N 0 1 N N N -15.271 5.637 58.941 -3.216 -0.296 -0.013 N1 47S 4 47S C7 C4 C 0 1 Y N N -16.129 8.669 60.808 0.408 0.501 -0.004 C7 47S 5 47S C8 C5 C 0 1 N N N -15.643 6.370 59.991 -2.081 0.431 -0.012 C8 47S 6 47S N2 N2 N 0 1 N N N -15.327 4.226 58.959 -4.429 0.333 -0.019 N2 47S 7 47S O O1 O 0 1 N N N -16.017 5.864 61.045 -2.136 1.645 -0.015 O 47S 8 47S C3 C6 C 0 1 Y N N -15.536 10.617 59.528 1.691 -1.533 0.004 C3 47S 9 47S C2 C7 C 0 1 Y N N -16.100 10.060 60.678 1.636 -0.144 0.001 C2 47S 10 47S N N3 N 0 1 N N N -16.614 10.860 61.661 2.817 0.602 0.002 N 47S 11 47S C1 C8 C 0 1 N N N -16.886 10.331 62.984 4.114 -0.079 0.008 C1 47S 12 47S C C9 C 0 1 N N N -16.590 12.307 61.528 2.759 2.066 -0.002 C 47S 13 47S H1 H1 H 0 1 N N N -14.588 10.240 57.651 0.575 -3.355 0.011 H1 47S 14 47S H2 H2 H 0 1 N N N -14.645 7.797 57.899 -1.610 -2.227 -0.002 H2 47S 15 47S H3 H3 H 0 1 N N N -14.943 6.100 58.117 -3.171 -1.265 -0.010 H3 47S 16 47S H4 H4 H 0 1 N N N -16.565 8.223 61.690 0.363 1.580 -0.008 H4 47S 17 47S H5 H5 H 0 1 N N N -15.007 3.868 58.082 -5.183 -0.338 -0.019 H5 47S 18 47S H6 H6 H 0 1 N N N -14.744 3.879 59.693 -4.510 0.968 0.760 H6 47S 19 47S H7 H7 H 0 1 N N N -15.503 11.690 59.411 2.648 -2.033 0.008 H7 47S 20 47S H8 H8 H 0 1 N N N -17.293 11.129 63.622 4.199 -0.705 -0.880 H8 47S 21 47S H9 H9 H 0 1 N N N -17.618 9.513 62.908 4.913 0.661 0.008 H9 47S 22 47S H10 H10 H 0 1 N N N -15.953 9.949 63.425 4.194 -0.701 0.900 H10 47S 23 47S H11 H11 H 0 1 N N N -17.047 12.765 62.417 2.741 2.431 1.025 H11 47S 24 47S H12 H12 H 0 1 N N N -15.549 12.649 61.434 3.635 2.463 -0.514 H12 47S 25 47S H13 H13 H 0 1 N N N -17.156 12.602 60.632 1.856 2.392 -0.519 H13 47S 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 47S C4 C5 DOUB Y N 1 47S C4 C3 SING Y N 2 47S C5 C6 SING Y N 3 47S N1 N2 SING N N 4 47S N1 C8 SING N N 5 47S C3 C2 DOUB Y N 6 47S C6 C8 SING N N 7 47S C6 C7 DOUB Y N 8 47S C8 O DOUB N N 9 47S C2 C7 SING Y N 10 47S C2 N SING N N 11 47S C N SING N N 12 47S N C1 SING N N 13 47S C4 H1 SING N N 14 47S C5 H2 SING N N 15 47S N1 H3 SING N N 16 47S C7 H4 SING N N 17 47S N2 H5 SING N N 18 47S N2 H6 SING N N 19 47S C3 H7 SING N N 20 47S C1 H8 SING N N 21 47S C1 H9 SING N N 22 47S C1 H10 SING N N 23 47S C H11 SING N N 24 47S C H12 SING N N 25 47S 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 47S SMILES ACDLabs 12.01 "O=C(c1cc(N(C)C)ccc1)NN" 47S InChI InChI 1.03 "InChI=1S/C9H13N3O/c1-12(2)8-5-3-4-7(6-8)9(13)11-10/h3-6H,10H2,1-2H3,(H,11,13)" 47S InChIKey InChI 1.03 UBSSYVLPIDYZJC-UHFFFAOYSA-N 47S SMILES_CANONICAL CACTVS 3.385 "CN(C)c1cccc(c1)C(=O)NN" 47S SMILES CACTVS 3.385 "CN(C)c1cccc(c1)C(=O)NN" 47S SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(C)c1cccc(c1)C(=O)NN" 47S SMILES "OpenEye OEToolkits" 1.9.2 "CN(C)c1cccc(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 47S "SYSTEMATIC NAME" ACDLabs 12.01 "3-(dimethylamino)benzohydrazide" 47S "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-(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 47S "Create component" 2015-02-11 EBI 47S "Initial release" 2016-03-02 RCSB #