data_6HD # _chem_comp.id 6HD _chem_comp.name "2-(methylamino)-1H-benzimidazole-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 N4 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 190.202 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6HD _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 5J9M _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 6HD O O1 O 0 1 N N N 19.102 17.705 23.516 3.681 -1.516 0.004 O 6HD 1 6HD C6 C1 C 0 1 N N N 17.970 17.403 23.112 3.375 -0.340 0.002 C6 6HD 2 6HD N2 N1 N 0 1 N N N 16.950 17.168 23.938 4.335 0.607 -0.006 N2 6HD 3 6HD C5 C2 C 0 1 Y N N 17.713 17.329 21.636 1.952 0.053 0.002 C5 6HD 4 6HD C4 C3 C 0 1 Y N N 16.474 16.930 21.124 1.601 1.409 -0.000 C4 6HD 5 6HD C3 C4 C 0 1 Y N N 16.220 16.956 19.762 0.288 1.783 0.000 C3 6HD 6 6HD C7 C5 C 0 1 Y N N 18.728 17.732 20.772 0.961 -0.926 -0.001 C7 6HD 7 6HD C8 C6 C 0 1 Y N N 18.466 17.761 19.410 -0.379 -0.547 -0.000 C8 6HD 8 6HD C2 C7 C 0 1 Y N N 17.224 17.387 18.898 -0.713 0.820 0.003 C2 6HD 9 6HD N1 N2 N 0 1 Y N N 17.211 17.568 17.512 -2.094 0.877 0.003 N1 6HD 10 6HD N3 N3 N 0 1 Y N N 19.212 18.162 18.317 -1.547 -1.244 -0.003 N3 6HD 11 6HD C1 C8 C 0 1 Y N N 18.417 18.029 17.233 -2.555 -0.408 -0.001 C1 6HD 12 6HD N N4 N 0 1 N N N 18.835 18.355 16.011 -3.885 -0.773 -0.002 N 6HD 13 6HD C C9 C 0 1 N N N 18.017 18.231 14.819 -4.927 0.257 0.000 C 6HD 14 6HD H1 H1 H 0 1 N N N 17.082 17.233 24.927 5.270 0.349 -0.010 H1 6HD 15 6HD H2 H2 H 0 1 N N N 16.053 16.927 23.568 4.090 1.545 -0.008 H2 6HD 16 6HD H3 H3 H 0 1 N N N 15.702 16.596 21.802 2.374 2.163 -0.002 H3 6HD 17 6HD H4 H4 H 0 1 N N N 15.259 16.647 19.377 0.026 2.831 -0.002 H4 6HD 18 6HD H5 H5 H 0 1 N N N 19.698 18.016 21.154 1.231 -1.972 -0.004 H5 6HD 19 6HD H6 H6 H 0 1 N N N 16.460 17.389 16.877 -2.636 1.682 0.005 H6 6HD 20 6HD H8 H8 H 0 1 N N N 19.647 17.796 15.843 -4.131 -1.711 -0.005 H8 6HD 21 6HD H9 H9 H 0 1 N N N 18.592 18.564 13.943 -4.824 0.876 0.892 H9 6HD 22 6HD H10 H10 H 0 1 N N N 17.721 17.180 14.685 -4.824 0.881 -0.888 H10 6HD 23 6HD H11 H11 H 0 1 N N N 17.117 18.855 14.925 -5.908 -0.218 -0.002 H11 6HD 24 # 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 6HD C N SING N N 1 6HD N C1 SING N N 2 6HD C1 N1 SING Y N 3 6HD C1 N3 DOUB Y N 4 6HD N1 C2 SING Y N 5 6HD N3 C8 SING Y N 6 6HD C2 C8 DOUB Y N 7 6HD C2 C3 SING Y N 8 6HD C8 C7 SING Y N 9 6HD C3 C4 DOUB Y N 10 6HD C7 C5 DOUB Y N 11 6HD C4 C5 SING Y N 12 6HD C5 C6 SING N N 13 6HD C6 O DOUB N N 14 6HD C6 N2 SING N N 15 6HD N2 H1 SING N N 16 6HD N2 H2 SING N N 17 6HD C4 H3 SING N N 18 6HD C3 H4 SING N N 19 6HD C7 H5 SING N N 20 6HD N1 H6 SING N N 21 6HD N H8 SING N N 22 6HD C H9 SING N N 23 6HD C H10 SING N N 24 6HD C H11 SING N N 25 # 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 6HD SMILES ACDLabs 12.01 "O=C(N)c1ccc2c(c1)nc(n2)NC" 6HD InChI InChI 1.03 "InChI=1S/C9H10N4O/c1-11-9-12-6-3-2-5(8(10)14)4-7(6)13-9/h2-4H,1H3,(H2,10,14)(H2,11,12,13)" 6HD InChIKey InChI 1.03 LOKXPWIZESGCLZ-UHFFFAOYSA-N 6HD SMILES_CANONICAL CACTVS 3.385 "CNc1[nH]c2ccc(cc2n1)C(N)=O" 6HD SMILES CACTVS 3.385 "CNc1[nH]c2ccc(cc2n1)C(N)=O" 6HD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CNc1[nH]c2ccc(cc2n1)C(=O)N" 6HD SMILES "OpenEye OEToolkits" 2.0.4 "CNc1[nH]c2ccc(cc2n1)C(=O)N" # 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 6HD "SYSTEMATIC NAME" ACDLabs 12.01 "2-(methylamino)-1H-benzimidazole-5-carboxamide" 6HD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(methylamino)-1~{H}-benzimidazole-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6HD "Create component" 2016-04-11 EBI 6HD "Initial release" 2017-05-24 RCSB #