data_T91 # _chem_comp.id T91 _chem_comp.name "N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-16 _chem_comp.pdbx_modified_date 2020-04-17 _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 245.320 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T91 _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 5R8H _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 T91 N1 N1 N 0 1 Y N N 50.954 8.886 63.037 1.960 0.532 -0.702 N1 T91 1 T91 C5 C1 C 0 1 N N N 53.055 11.784 62.772 -0.922 0.015 0.015 C5 T91 2 T91 C6 C2 C 0 1 N N N 53.034 10.251 63.039 0.003 -1.010 -0.643 C6 T91 3 T91 C7 C3 C 0 1 Y N N 51.915 9.508 62.362 1.439 -0.621 -0.400 C7 T91 4 T91 C8 C4 C 0 1 Y N N 49.974 8.492 62.125 3.271 0.547 -0.349 C8 T91 5 T91 C10 C5 C 0 1 Y N N 47.881 7.796 61.286 5.539 1.216 0.012 C10 T91 6 T91 C13 C6 C 0 1 Y N N 50.420 8.818 60.831 3.558 -0.708 0.214 C13 T91 7 T91 C11 C7 C 0 1 Y N N 48.371 8.061 59.979 5.822 -0.023 0.569 C11 T91 8 T91 C12 C8 C 0 1 Y N N 49.627 8.584 59.770 4.839 -0.984 0.671 C12 T91 9 T91 C9 C9 C 0 1 Y N N 48.682 7.989 62.366 4.284 1.505 -0.443 C9 T91 10 T91 N2 N2 N 0 1 Y N N 51.709 9.503 61.024 2.378 -1.425 0.168 N2 T91 11 T91 H2 H2 H 0 1 N N N 52.654 12.393 63.596 -0.729 0.043 1.087 H2 T91 12 T91 H3 H3 H 0 1 N N N 54.036 12.178 62.468 -0.734 1.000 -0.413 H3 T91 13 T91 H5 H5 H 0 1 N N N 52.942 10.094 64.124 -0.184 -1.995 -0.215 H5 T91 14 T91 H6 H6 H 0 1 N N N 53.987 9.829 62.687 -0.189 -1.038 -1.716 H6 T91 15 T91 H7 H7 H 0 1 N N N 46.870 7.441 61.421 6.318 1.960 -0.061 H7 T91 16 T91 H8 H8 H 0 1 N N N 47.742 7.847 59.128 6.820 -0.236 0.924 H8 T91 17 T91 H9 H9 H 0 1 N N N 49.970 8.803 58.770 5.065 -1.947 1.105 H9 T91 18 T91 H10 H10 H 0 1 N N N 48.342 7.766 63.367 4.074 2.473 -0.874 H10 T91 19 T91 N N3 N 0 1 N N N ? ? ? -2.317 -0.363 -0.222 N T91 20 T91 C4 C10 C 0 1 N N N ? ? ? -3.314 0.400 0.268 C4 T91 21 T91 C1 C11 C 0 1 N N N ? ? ? -4.750 0.011 0.025 C1 T91 22 T91 C C12 C 0 1 N N N ? ? ? -5.675 1.037 0.683 C T91 23 T91 C3 C14 C 0 1 N N N ? ? ? -5.019 -0.027 -1.480 C3 T91 24 T91 C2 C15 C 0 1 N N N ? ? ? -5.012 -1.371 0.626 C2 T91 25 T91 O O1 O 0 1 N N N ? ? ? -3.056 1.400 0.905 O T91 26 T91 H4 H4 H 0 1 N N N ? ? ? -2.523 -1.162 -0.731 H4 T91 27 T91 H11 H11 H 0 1 N N N ? ? ? -5.488 2.022 0.255 H11 T91 28 T91 H12 H12 H 0 1 N N N ? ? ? -6.713 0.756 0.507 H12 T91 29 T91 H13 H13 H 0 1 N N N ? ? ? -5.482 1.064 1.755 H13 T91 30 T91 H14 H14 H 0 1 N N N ? ? ? -4.360 -0.758 -1.949 H14 T91 31 T91 H15 H15 H 0 1 N N N ? ? ? -6.058 -0.309 -1.657 H15 T91 32 T91 H16 H16 H 0 1 N N N ? ? ? -4.832 0.958 -1.908 H16 T91 33 T91 H17 H17 H 0 1 N N N ? ? ? -4.820 -1.344 1.698 H17 T91 34 T91 H18 H18 H 0 1 N N N ? ? ? -6.050 -1.653 0.450 H18 T91 35 T91 H19 H19 H 0 1 N N N ? ? ? -4.353 -2.102 0.157 H19 T91 36 T91 H1 H1 H 0 1 N N N 52.305 9.884 60.317 2.245 -2.333 0.482 H1 T91 37 # # 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 T91 C12 C11 DOUB Y N 1 T91 C12 C13 SING Y N 2 T91 C11 C10 SING Y N 3 T91 C13 N2 SING Y N 4 T91 C13 C8 DOUB Y N 5 T91 N2 C7 SING Y N 6 T91 C10 C9 DOUB Y N 7 T91 C8 C9 SING Y N 8 T91 C8 N1 SING Y N 9 T91 C7 N1 DOUB Y N 10 T91 C7 C6 SING N N 11 T91 C5 C6 SING N N 12 T91 C5 H2 SING N N 13 T91 C5 H3 SING N N 14 T91 C6 H5 SING N N 15 T91 C6 H6 SING N N 16 T91 C10 H7 SING N N 17 T91 C11 H8 SING N N 18 T91 C12 H9 SING N N 19 T91 C9 H10 SING N N 20 T91 C5 N SING N N 21 T91 N C4 SING N N 22 T91 C4 C1 SING N N 23 T91 C1 C SING N N 24 T91 C1 C3 SING N N 25 T91 C1 C2 SING N N 26 T91 C4 O DOUB N N 27 T91 N H4 SING N N 28 T91 C H11 SING N N 29 T91 C H12 SING N N 30 T91 C H13 SING N N 31 T91 C3 H14 SING N N 32 T91 C3 H15 SING N N 33 T91 C3 H16 SING N N 34 T91 C2 H17 SING N N 35 T91 C2 H18 SING N N 36 T91 C2 H19 SING N N 37 T91 N2 H1 SING N N 38 # # 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 T91 SMILES ACDLabs 12.01 "n1c(CCNC(C(C)(C)C)=O)nc2c1cccc2" T91 InChI InChI 1.03 "InChI=1S/C14H19N3O/c1-14(2,3)13(18)15-9-8-12-16-10-6-4-5-7-11(10)17-12/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)" T91 InChIKey InChI 1.03 UNNWFVAPBAIWDQ-UHFFFAOYSA-N T91 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)C(=O)NCCc1[nH]c2ccccc2n1" T91 SMILES CACTVS 3.385 "CC(C)(C)C(=O)NCCc1[nH]c2ccccc2n1" T91 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(=O)NCCc1[nH]c2ccccc2n1" T91 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(=O)NCCc1[nH]c2ccccc2n1" # # 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 T91 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-dimethylpropanamide" T91 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-(1~{H}-benzimidazol-2-yl)ethyl]-2,2-dimethyl-propanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T91 "Create component" 2020-03-16 RCSB T91 "Initial release" 2020-04-22 RCSB ##