data_H61 # _chem_comp.id H61 _chem_comp.name "2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-11 _chem_comp.pdbx_modified_date 2019-06-07 _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 406.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H61 _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 6DQF _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 H61 C02 C1 C 0 1 N N N -23.321 18.047 7.817 4.290 -0.093 0.037 C02 H61 1 H61 C04 C2 C 0 1 Y N N -23.465 17.691 6.268 3.736 1.275 -0.020 C04 H61 2 H61 C05 C3 C 0 1 Y N N -24.110 18.645 5.383 2.341 1.490 -0.018 C05 H61 3 H61 C06 C4 C 0 1 Y N N -24.242 18.322 3.966 1.847 2.801 -0.072 C06 H61 4 H61 C07 C5 C 0 1 Y N N -24.941 19.423 3.181 0.443 2.845 -0.062 C07 H61 5 H61 C08 C6 C 0 1 Y N N -25.346 20.587 3.991 -0.172 1.659 -0.003 C08 H61 6 H61 C09 C7 C 0 1 Y N N -26.095 21.922 3.513 -1.632 1.474 0.018 C09 H61 7 H61 C11 C8 C 0 1 Y N N -27.476 23.721 3.535 -3.765 1.886 -0.166 C11 H61 8 H61 C12 C9 C 0 1 Y N N -28.456 24.784 3.815 -5.043 2.419 -0.367 C12 H61 9 H61 C13 C10 C 0 1 Y N N -28.683 25.840 2.836 -6.146 1.643 -0.150 C13 H61 10 H61 C14 C11 C 0 1 Y N N -27.937 25.840 1.579 -6.014 0.326 0.269 C14 H61 11 H61 C15 C12 C 0 1 Y N N -26.970 24.787 1.299 -4.765 -0.221 0.473 C15 H61 12 H61 C16 C13 C 0 1 Y N N -26.739 23.719 2.289 -3.632 0.550 0.254 C16 H61 13 H61 C18 C14 C 0 1 N N N -24.921 22.176 1.207 -1.642 -0.944 0.770 C18 H61 14 H61 C19 C15 C 0 1 N N N -23.788 23.296 1.023 -1.389 -1.811 -0.465 C19 H61 15 H61 C21 C16 C 0 1 N N N -22.993 24.124 -1.207 -0.710 -4.025 -1.172 C21 H61 16 H61 C22 C17 C 0 1 N N N -22.406 25.498 -0.627 -0.178 -5.371 -0.674 C22 H61 17 H61 C23 C18 C 0 1 N N N -20.950 25.333 -0.076 1.224 -5.175 -0.089 C23 H61 18 H61 C24 C19 C 0 1 N N N -20.827 24.147 0.939 1.158 -4.142 1.038 C24 H61 19 H61 C25 C20 C 0 1 N N N -21.425 22.782 0.350 0.588 -2.832 0.491 C25 H61 20 H61 C28 C21 C 0 1 Y N N -23.137 16.197 4.283 4.015 3.651 -0.125 C28 H61 21 H61 C29 C22 C 0 1 Y N N -22.960 16.433 5.720 4.577 2.386 -0.072 C29 H61 22 H61 N10 N1 N 0 1 Y N N -27.047 22.596 4.264 -2.516 2.393 -0.294 N10 H61 23 H61 N17 N2 N 0 1 Y N N -25.891 22.591 2.311 -2.275 0.313 0.362 N17 H61 24 H61 N20 N3 N 0 1 N N N -22.889 22.967 -0.163 -0.754 -3.072 -0.056 N20 H61 25 H61 N27 N4 N 0 1 Y N N -23.757 17.112 3.447 2.718 3.827 -0.126 N27 H61 26 H61 O01 O1 O 0 1 N N N -22.434 17.409 8.554 5.624 -0.280 0.040 O01 H61 27 H61 O03 O2 O 0 1 N N N -24.091 18.989 8.331 3.543 -1.050 0.088 O03 H61 28 H61 S26 S1 S 0 1 Y N N -24.839 20.250 5.659 1.001 0.354 0.046 S26 H61 29 H61 H1 H1 H 0 1 N N N -25.125 19.357 2.119 -0.105 3.775 -0.099 H1 H61 30 H61 H2 H2 H 0 1 N N N -29.006 24.781 4.745 -5.157 3.443 -0.692 H2 H61 31 H61 H3 H3 H 0 1 N N N -29.401 26.621 3.039 -7.130 2.058 -0.306 H3 H61 32 H61 H4 H4 H 0 1 N N N -28.103 26.624 0.855 -6.896 -0.274 0.436 H4 H61 33 H61 H5 H5 H 0 1 N N N -26.423 24.789 0.368 -4.668 -1.245 0.800 H5 H61 34 H61 H6 H6 H 0 1 N N N -25.473 22.057 0.263 -2.299 -1.475 1.458 H6 H61 35 H61 H7 H7 H 0 1 N N N -24.448 21.220 1.478 -0.695 -0.730 1.264 H7 H61 36 H61 H8 H8 H 0 1 N N N -23.177 23.344 1.936 -2.336 -2.026 -0.960 H8 H61 37 H61 H9 H9 H 0 1 N N N -24.269 24.270 0.852 -0.731 -1.280 -1.153 H9 H61 38 H61 H10 H10 H 0 1 N N N -24.050 24.271 -1.472 -0.053 -3.641 -1.952 H10 H61 39 H61 H11 H11 H 0 1 N N N -22.425 23.845 -2.107 -1.714 -4.158 -1.575 H11 H61 40 H61 H12 H12 H 0 1 N N N -22.397 26.247 -1.432 -0.842 -5.762 0.097 H12 H61 41 H61 H13 H13 H 0 1 N N N -23.057 25.845 0.189 -0.131 -6.074 -1.505 H13 H61 42 H61 H14 H14 H 0 1 N N N -20.271 25.146 -0.921 1.589 -6.123 0.306 H14 H61 43 H61 H15 H15 H 0 1 N N N -20.657 26.264 0.431 1.898 -4.821 -0.870 H15 H61 44 H61 H16 H16 H 0 1 N N N -19.764 23.994 1.178 0.515 -4.514 1.836 H16 H61 45 H61 H17 H17 H 0 1 N N N -21.375 24.407 1.856 2.161 -3.967 1.431 H17 H61 46 H61 H18 H18 H 0 1 N N N -21.419 22.019 1.142 0.527 -2.098 1.295 H18 H61 47 H61 H19 H19 H 0 1 N N N -20.794 22.448 -0.486 1.239 -2.453 -0.297 H19 H61 48 H61 H20 H20 H 0 1 N N N -22.770 15.274 3.860 4.663 4.514 -0.165 H20 H61 49 H61 H21 H21 H 0 1 N N N -22.474 15.703 6.351 5.650 2.262 -0.072 H21 H61 50 H61 H23 H23 H 0 1 N N N -22.465 17.739 9.444 5.940 -1.193 0.082 H23 H61 51 # # 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 H61 C21 C22 SING N N 1 H61 C21 N20 SING N N 2 H61 C22 C23 SING N N 3 H61 N20 C25 SING N N 4 H61 N20 C19 SING N N 5 H61 C23 C24 SING N N 6 H61 C25 C24 SING N N 7 H61 C19 C18 SING N N 8 H61 C18 N17 SING N N 9 H61 C15 C14 DOUB Y N 10 H61 C15 C16 SING Y N 11 H61 C14 C13 SING Y N 12 H61 C16 N17 SING Y N 13 H61 C16 C11 DOUB Y N 14 H61 N17 C09 SING Y N 15 H61 C13 C12 DOUB Y N 16 H61 C07 C06 SING Y N 17 H61 C07 C08 DOUB Y N 18 H61 N27 C06 DOUB Y N 19 H61 N27 C28 SING Y N 20 H61 C09 C08 SING N N 21 H61 C09 N10 DOUB Y N 22 H61 C11 C12 SING Y N 23 H61 C11 N10 SING Y N 24 H61 C06 C05 SING Y N 25 H61 C08 S26 SING Y N 26 H61 C28 C29 DOUB Y N 27 H61 C05 S26 SING Y N 28 H61 C05 C04 DOUB Y N 29 H61 C29 C04 SING Y N 30 H61 C04 C02 SING N N 31 H61 C02 O03 DOUB N N 32 H61 C02 O01 SING N N 33 H61 C07 H1 SING N N 34 H61 C12 H2 SING N N 35 H61 C13 H3 SING N N 36 H61 C14 H4 SING N N 37 H61 C15 H5 SING N N 38 H61 C18 H6 SING N N 39 H61 C18 H7 SING N N 40 H61 C19 H8 SING N N 41 H61 C19 H9 SING N N 42 H61 C21 H10 SING N N 43 H61 C21 H11 SING N N 44 H61 C22 H12 SING N N 45 H61 C22 H13 SING N N 46 H61 C23 H14 SING N N 47 H61 C23 H15 SING N N 48 H61 C24 H16 SING N N 49 H61 C24 H17 SING N N 50 H61 C25 H18 SING N N 51 H61 C25 H19 SING N N 52 H61 C28 H20 SING N N 53 H61 C29 H21 SING N N 54 H61 O01 H23 SING N N 55 # # 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 H61 SMILES ACDLabs 12.01 "C(=O)(O)c2c1sc(cc1ncc2)c4nc3ccccc3n4CCN5CCCCC5" H61 InChI InChI 1.03 "InChI=1S/C22H22N4O2S/c27-22(28)15-8-9-23-17-14-19(29-20(15)17)21-24-16-6-2-3-7-18(16)26(21)13-12-25-10-4-1-5-11-25/h2-3,6-9,14H,1,4-5,10-13H2,(H,27,28)" H61 InChIKey InChI 1.03 FUHPYFIFOFNOHS-UHFFFAOYSA-N H61 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ccnc2cc(sc12)c3nc4ccccc4n3CCN5CCCCC5" H61 SMILES CACTVS 3.385 "OC(=O)c1ccnc2cc(sc12)c3nc4ccccc4n3CCN5CCCCC5" H61 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(n2CCN3CCCCC3)c4cc5c(s4)c(ccn5)C(=O)O" H61 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)nc(n2CCN3CCCCC3)c4cc5c(s4)c(ccn5)C(=O)O" # # 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 H61 "SYSTEMATIC NAME" ACDLabs 12.01 "2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid" H61 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]thieno[3,2-b]pyridine-7-carboxylic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H61 "Create component" 2018-06-11 RCSB H61 "Initial release" 2019-06-12 RCSB ##