data_6H9 # _chem_comp.id 6H9 _chem_comp.name "2-(methylamino)-1H-benzimidazole-5-carbohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-11 _chem_comp.pdbx_modified_date 2017-05-19 _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 205.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6H9 _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 5J9N _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 6H9 C1 C1 C 0 1 Y N N 17.698 18.313 17.547 -2.979 0.393 0.005 C1 6H9 1 6H9 C2 C2 C 0 1 Y N N 16.627 17.555 19.242 -1.124 -0.814 0.002 C2 6H9 2 6H9 C3 C3 C 0 1 Y N N 15.724 16.969 20.126 -0.112 -1.766 0.001 C3 6H9 3 6H9 C4 C4 C 0 1 Y N N 15.999 17.001 21.483 1.197 -1.377 -0.004 C4 6H9 4 6H9 C5 C5 C 0 1 Y N N 17.160 17.608 21.971 1.532 -0.017 -0.007 C5 6H9 5 6H9 C6 C6 C 0 1 N N N 17.391 17.710 23.443 2.951 0.391 -0.011 C6 6H9 6 6H9 O O1 O 0 1 N N N 18.457 18.120 23.896 3.244 1.571 -0.014 O 6H9 7 6H9 N2 N1 N 0 1 N N N 16.370 17.349 24.224 3.922 -0.544 -0.013 N2 6H9 8 6H9 N3 N2 N 0 1 N N N 16.451 17.380 25.632 5.234 -0.166 -0.017 N3 6H9 9 6H9 C7 C7 C 0 1 Y N N 18.077 18.172 21.087 0.531 0.951 -0.006 C7 6H9 10 6H9 C8 C8 C 0 1 Y N N 17.795 18.139 19.731 -0.805 0.556 -0.001 C8 6H9 11 6H9 N1 N3 N 0 1 Y N N 16.581 17.682 17.852 -2.504 -0.887 0.006 N1 6H9 12 6H9 N4 N4 N 0 1 Y N N 18.466 18.611 18.618 -1.980 1.240 0.001 N4 6H9 13 6H9 N N5 N 0 1 N N N 18.066 18.640 16.309 -4.313 0.742 0.003 N 6H9 14 6H9 C C9 C 0 1 N N N 17.273 18.338 15.132 -5.343 -0.299 0.001 C 6H9 15 6H9 H1 H1 H 0 1 N N N 14.824 16.497 19.759 -0.361 -2.817 0.004 H1 6H9 16 6H9 H2 H2 H 0 1 N N N 15.305 16.549 22.176 1.978 -2.122 -0.005 H2 6H9 17 6H9 H3 H3 H 0 1 N N N 15.518 17.046 23.796 3.688 -1.485 -0.011 H3 6H9 18 6H9 H4 H4 H 0 1 N N N 15.583 17.073 26.023 5.439 0.441 0.763 H4 6H9 19 6H9 H5 H5 H 0 1 N N N 17.187 16.775 25.937 5.843 -0.971 -0.017 H5 6H9 20 6H9 H6 H6 H 0 1 N N N 18.988 18.625 21.451 0.789 1.999 -0.009 H6 6H9 21 6H9 H7 H7 H 0 1 N N N 15.864 17.366 17.230 -3.036 -1.698 0.009 H7 6H9 22 6H9 H9 H9 H 0 1 N N N 18.952 18.200 16.162 -4.570 1.678 0.002 H9 6H9 23 6H9 H10 H10 H 0 1 N N N 17.791 18.709 14.235 -5.232 -0.919 -0.888 H10 6H9 24 6H9 H11 H11 H 0 1 N N N 17.136 17.250 15.052 -5.235 -0.919 0.892 H11 6H9 25 6H9 H12 H12 H 0 1 N N N 16.291 18.826 15.217 -6.329 0.165 -0.000 H12 6H9 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 6H9 C N SING N N 1 6H9 N C1 SING N N 2 6H9 C1 N1 SING Y N 3 6H9 C1 N4 DOUB Y N 4 6H9 N1 C2 SING Y N 5 6H9 N4 C8 SING Y N 6 6H9 C2 C8 DOUB Y N 7 6H9 C2 C3 SING Y N 8 6H9 C8 C7 SING Y N 9 6H9 C3 C4 DOUB Y N 10 6H9 C7 C5 DOUB Y N 11 6H9 C4 C5 SING Y N 12 6H9 C5 C6 SING N N 13 6H9 C6 O DOUB N N 14 6H9 C6 N2 SING N N 15 6H9 N2 N3 SING N N 16 6H9 C3 H1 SING N N 17 6H9 C4 H2 SING N N 18 6H9 N2 H3 SING N N 19 6H9 N3 H4 SING N N 20 6H9 N3 H5 SING N N 21 6H9 C7 H6 SING N N 22 6H9 N1 H7 SING N N 23 6H9 N H9 SING N N 24 6H9 C H10 SING N N 25 6H9 C H11 SING N N 26 6H9 C H12 SING N N 27 # 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 6H9 SMILES ACDLabs 12.01 "c2(nc1c(cc(cc1)C(=O)NN)n2)NC" 6H9 InChI InChI 1.03 "InChI=1S/C9H11N5O/c1-11-9-12-6-3-2-5(8(15)14-10)4-7(6)13-9/h2-4H,10H2,1H3,(H,14,15)(H2,11,12,13)" 6H9 InChIKey InChI 1.03 UAYYHYYNSIPFPB-UHFFFAOYSA-N 6H9 SMILES_CANONICAL CACTVS 3.385 "CNc1[nH]c2ccc(cc2n1)C(=O)NN" 6H9 SMILES CACTVS 3.385 "CNc1[nH]c2ccc(cc2n1)C(=O)NN" 6H9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CNc1[nH]c2ccc(cc2n1)C(=O)NN" 6H9 SMILES "OpenEye OEToolkits" 2.0.4 "CNc1[nH]c2ccc(cc2n1)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 6H9 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(methylamino)-1H-benzimidazole-5-carbohydrazide" 6H9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(methylamino)-1~{H}-benzimidazole-5-carbohydrazide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6H9 "Create component" 2016-04-11 EBI 6H9 "Initial release" 2017-05-24 RCSB #