data_6N1 # _chem_comp.id 6N1 _chem_comp.name "2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carbohydrazide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-10 _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 304.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6N1 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5JT6 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 6N1 C1 C1 C 0 1 Y N N 17.275 17.724 21.661 -4.157 -0.163 -0.005 C1 6N1 1 6N1 C2 C2 C 0 1 Y N N 16.087 17.110 21.253 -4.396 1.205 -0.192 C2 6N1 2 6N1 C3 C3 C 0 1 Y N N 15.779 16.966 19.912 -3.359 2.086 -0.255 C3 6N1 3 6N1 C4 C4 C 0 1 Y N N 16.683 17.451 18.983 -2.041 1.628 -0.131 C4 6N1 4 6N1 N5 N1 N 0 1 Y N N 18.570 18.470 18.230 -0.417 0.120 0.142 N5 6N1 5 6N1 C12 C5 C 0 1 Y N N 17.879 18.055 19.366 -1.794 0.256 0.057 C12 6N1 6 6N1 C13 C6 C 0 1 Y N N 18.189 18.192 20.719 -2.849 -0.634 0.125 C13 6N1 7 6N1 O O1 O 0 1 N N N 18.652 18.200 23.540 -5.082 -2.293 0.222 O 6N1 8 6N1 C C7 C 0 1 N N N 17.534 17.913 23.120 -5.289 -1.106 0.060 C 6N1 9 6N1 N1 N2 N 0 1 N N N 16.487 17.758 23.934 -6.552 -0.652 -0.061 N1 6N1 10 6N1 N N3 N 0 1 N N N 16.607 17.884 25.332 -7.601 -1.525 -0.000 N 6N1 11 6N1 C5 C8 C 0 1 Y N N 17.799 18.133 17.211 0.120 1.366 -0.002 C5 6N1 12 6N1 N2 N4 N 0 1 Y N N 16.663 17.516 17.601 -0.837 2.249 -0.158 N2 6N1 13 6N1 N3 N5 N 0 1 N N N 18.127 18.413 15.943 1.466 1.654 0.021 N3 6N1 14 6N1 C6 C9 C 0 1 N N N 17.299 18.104 14.787 2.443 0.578 0.204 C6 6N1 15 6N1 H1 H1 H 0 1 N N N 15.397 16.742 21.998 -5.410 1.564 -0.288 H1 6N1 16 6N1 H2 H2 H 0 1 N N N 14.861 16.490 19.600 -3.553 3.138 -0.399 H2 6N1 17 6N1 H3 H3 H 0 1 N N N 19.459 18.926 18.193 0.073 -0.706 0.273 H3 6N1 18 6N1 H4 H4 H 0 1 N N N 19.116 18.650 21.029 -2.663 -1.688 0.271 H4 6N1 19 6N1 H5 H5 H 0 1 N N N 15.592 17.547 23.540 -6.717 0.295 -0.190 H5 6N1 20 6N1 H6 H6 H 0 1 N N N 15.715 17.733 25.759 -7.580 -2.056 0.858 H6 6N1 21 6N1 H7 H7 H 0 1 N N N 17.259 17.207 25.673 -8.480 -1.042 -0.106 H7 6N1 22 6N1 H9 H9 H 0 1 N N N 18.997 17.947 15.782 1.768 2.570 -0.085 H9 6N1 23 6N1 H10 H10 H 0 1 N N N 16.615 18.964 14.847 2.264 0.083 1.159 H10 6N1 24 6N1 H11 H11 H 0 1 N N N 18.048 18.285 14.002 2.342 -0.146 -0.605 H11 6N1 25 6N1 C7 C10 C 0 1 N N N ? ? ? 3.856 1.164 0.191 C7 6N1 26 6N1 N4 N6 N 0 1 N N N ? ? ? 4.836 0.084 0.375 N4 6N1 27 6N1 C9 C11 C 0 1 N N N ? ? ? 6.203 0.567 0.132 C9 6N1 28 6N1 C10 C12 C 0 1 N N N ? ? ? 7.194 -0.572 0.392 C10 6N1 29 6N1 O1 O2 O 0 1 N N N ? ? ? 6.858 -1.687 -0.437 O1 6N1 30 6N1 C14 C14 C 0 1 N N N ? ? ? 5.533 -2.183 -0.227 C14 6N1 31 6N1 C15 C15 C 0 1 N N N ? ? ? 4.526 -1.061 -0.493 C15 6N1 32 6N1 H8 H8 H 0 1 N N N ? ? ? 4.036 1.658 -0.764 H8 6N1 33 6N1 H12 H12 H 0 1 N N N ? ? ? 3.957 1.887 1.000 H12 6N1 34 6N1 H13 H13 H 0 1 N N N ? ? ? 6.294 0.899 -0.902 H13 6N1 35 6N1 H14 H14 H 0 1 N N N ? ? ? 6.420 1.398 0.803 H14 6N1 36 6N1 H15 H15 H 0 1 N N N ? ? ? 8.204 -0.235 0.159 H15 6N1 37 6N1 H16 H16 H 0 1 N N N ? ? ? 7.141 -0.868 1.440 H16 6N1 38 6N1 H17 H17 H 0 1 N N N ? ? ? 5.343 -3.013 -0.908 H17 6N1 39 6N1 H18 H18 H 0 1 N N N ? ? ? 5.432 -2.526 0.803 H18 6N1 40 6N1 H19 H19 H 0 1 N N N ? ? ? 3.519 -1.418 -0.279 H19 6N1 41 6N1 H20 H20 H 0 1 N N N ? ? ? 4.590 -0.755 -1.537 H20 6N1 42 # 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 6N1 C6 N3 SING N N 1 6N1 N3 C5 SING N N 2 6N1 C5 N2 DOUB Y N 3 6N1 C5 N5 SING Y N 4 6N1 N2 C4 SING Y N 5 6N1 N5 C12 SING Y N 6 6N1 C4 C12 DOUB Y N 7 6N1 C4 C3 SING Y N 8 6N1 C12 C13 SING Y N 9 6N1 C3 C2 DOUB Y N 10 6N1 C13 C1 DOUB Y N 11 6N1 C2 C1 SING Y N 12 6N1 C1 C SING N N 13 6N1 C O DOUB N N 14 6N1 C N1 SING N N 15 6N1 N1 N SING N N 16 6N1 C2 H1 SING N N 17 6N1 C3 H2 SING N N 18 6N1 N5 H3 SING N N 19 6N1 C13 H4 SING N N 20 6N1 N1 H5 SING N N 21 6N1 N H6 SING N N 22 6N1 N H7 SING N N 23 6N1 N3 H9 SING N N 24 6N1 C6 H10 SING N N 25 6N1 C6 H11 SING N N 26 6N1 C6 C7 SING N N 27 6N1 C7 N4 SING N N 28 6N1 N4 C9 SING N N 29 6N1 C9 C10 SING N N 30 6N1 C10 O1 SING N N 31 6N1 O1 C14 SING N N 32 6N1 C14 C15 SING N N 33 6N1 C15 N4 SING N N 34 6N1 C7 H8 SING N N 35 6N1 C7 H12 SING N N 36 6N1 C9 H13 SING N N 37 6N1 C9 H14 SING N N 38 6N1 C10 H15 SING N N 39 6N1 C10 H16 SING N N 40 6N1 C14 H17 SING N N 41 6N1 C14 H18 SING N N 42 6N1 C15 H19 SING N N 43 6N1 C15 H20 SING N N 44 # 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 6N1 SMILES ACDLabs 12.01 "c3(C(=O)NN)ccc1c(nc(n1)NCCN2CCOCC2)c3" 6N1 InChI InChI 1.03 "InChI=1S/C14H20N6O2/c15-19-13(21)10-1-2-11-12(9-10)18-14(17-11)16-3-4-20-5-7-22-8-6-20/h1-2,9H,3-8,15H2,(H,19,21)(H2,16,17,18)" 6N1 InChIKey InChI 1.03 IGHUHXQGMJQAFS-UHFFFAOYSA-N 6N1 SMILES_CANONICAL CACTVS 3.385 "NNC(=O)c1ccc2nc(NCCN3CCOCC3)[nH]c2c1" 6N1 SMILES CACTVS 3.385 "NNC(=O)c1ccc2nc(NCCN3CCOCC3)[nH]c2c1" 6N1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1C(=O)NN)[nH]c(n2)NCCN3CCOCC3" 6N1 SMILES "OpenEye OEToolkits" 2.0.4 "c1cc2c(cc1C(=O)NN)[nH]c(n2)NCCN3CCOCC3" # 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 6N1 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carbohydrazide" 6N1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-(2-morpholin-4-ylethylamino)-3~{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 6N1 "Create component" 2016-05-10 RCSB 6N1 "Initial release" 2017-05-24 RCSB #