data_O26 # _chem_comp.id O26 _chem_comp.name "2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H29 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-07-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 403.542 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O26 _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 3O6I _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 O26 C1 C1 C 0 1 Y N N 2.170 -3.448 16.314 -4.333 -0.847 -0.368 C1 O26 1 O26 C2 C2 C 0 1 Y N N 2.704 -2.688 17.429 -3.934 0.000 0.671 C2 O26 2 O26 C3 C3 C 0 1 N N N 3.333 -3.185 18.675 -4.764 1.100 1.283 C3 O26 3 O26 C4 C4 C 0 1 N N N 3.326 -2.070 19.752 -4.466 2.420 0.569 C4 O26 4 O26 C5 C5 C 0 1 N N N 2.598 -4.453 19.230 -6.248 0.762 1.133 C5 O26 5 O26 C6 C6 C 0 1 N N N 4.715 -3.566 18.459 -4.418 1.233 2.767 C6 O26 6 O26 N7 N7 N 0 1 Y N N 2.596 -1.362 17.121 -2.717 -0.327 1.021 N7 O26 7 O26 N8 N8 N 0 1 Y N N 2.013 -1.281 15.893 -2.301 -1.394 0.214 N8 O26 8 O26 C9 C9 C 0 1 N N N 1.711 0.024 15.284 -1.001 -2.066 0.275 C9 O26 9 O26 C10 C10 C 0 1 N N N 0.241 0.285 15.570 0.099 -1.047 0.123 C10 O26 10 O26 O11 O11 O 0 1 N N N -0.397 -0.670 15.921 -0.177 0.125 -0.023 O11 O26 11 O26 N12 N12 N 0 1 N N N -0.353 1.526 15.421 1.388 -1.437 0.148 N12 O26 12 O26 C13 C13 C 0 1 Y N N -1.194 2.237 16.272 2.400 -0.499 0.008 C13 O26 13 O26 S14 S14 S 0 1 Y N N -2.279 1.362 17.277 2.148 1.172 -0.195 S14 O26 14 O26 C15 C15 C 0 1 Y N N -2.905 2.794 17.962 3.870 1.507 -0.276 C15 O26 15 O26 C16 C16 C 0 1 N N N -3.967 2.769 19.021 4.479 2.883 -0.461 C16 O26 16 O26 C17 C17 C 0 1 N N N -4.678 4.121 19.108 5.958 2.824 -0.069 C17 O26 17 O26 C18 C18 C 0 1 N N N -3.697 5.302 19.134 6.618 1.642 -0.785 C18 O26 18 O26 C19 C19 C 0 1 N N N -2.771 5.313 17.894 6.099 0.335 -0.181 C19 O26 19 O26 C20 C20 C 0 1 Y N N -2.339 3.940 17.424 4.580 0.379 -0.152 C20 O26 20 O26 C21 C21 C 0 1 Y N N -1.333 3.602 16.413 3.735 -0.789 0.019 C21 O26 21 O26 C22 C22 C 0 1 N N N -0.504 4.511 15.627 4.263 -2.148 0.183 C22 O26 22 O26 O23 O23 O 0 1 N N N 0.538 4.127 15.089 4.462 -2.845 -0.794 O23 O26 23 O26 N24 N24 N 0 1 N N N -0.933 5.809 15.519 4.528 -2.623 1.416 N24 O26 24 O26 C25 C25 C 0 1 Y N N 1.746 -2.509 15.386 -3.311 -1.694 -0.630 C25 O26 25 O26 C26 C26 C 0 1 N N N 2.080 -4.929 16.108 -5.667 -0.823 -1.068 C26 O26 26 O26 N27 N27 N 0 1 N N N 0.799 -5.487 16.534 -5.731 0.340 -1.962 N27 O26 27 O26 C28 C28 C 0 1 N N N 0.940 -6.916 16.722 -7.049 0.441 -2.603 C28 O26 28 O26 H4 H4 H 0 1 N N N 3.794 -2.447 20.673 -4.609 2.293 -0.504 H4 O26 29 O26 H4A H4A H 0 1 N N N 3.890 -1.201 19.383 -5.142 3.192 0.937 H4A O26 30 O26 H4B H4B H 0 1 N N N 2.289 -1.771 19.964 -3.436 2.716 0.766 H4B O26 31 O26 H5 H5 H 0 1 N N N 3.093 -4.790 20.152 -6.422 -0.264 1.459 H5 O26 32 O26 H5A H5A H 0 1 N N N 1.549 -4.203 19.448 -6.840 1.443 1.745 H5A O26 33 O26 H5B H5B H 0 1 N N N 2.635 -5.256 18.479 -6.541 0.865 0.088 H5B O26 34 O26 H6 H6 H 0 1 N N N 5.148 -3.929 19.403 -3.361 1.474 2.874 H6 O26 35 O26 H6A H6A H 0 1 N N N 4.761 -4.364 17.704 -5.019 2.029 3.210 H6A O26 36 O26 H6B H6B H 0 1 N N N 5.285 -2.694 18.106 -4.630 0.293 3.276 H6B O26 37 O26 H9 H9 H 0 1 N N N 2.339 0.813 15.724 -0.897 -2.571 1.235 H9 O26 38 O26 H9A H9A H 0 1 N N N 1.898 -0.000 14.200 -0.932 -2.798 -0.530 H9A O26 39 O26 HN12 HN12 H 0 0 N N N -0.143 1.988 14.559 1.609 -2.375 0.264 HN12 O26 40 O26 H16 H16 H 0 1 N N N -4.704 1.991 18.772 4.389 3.185 -1.505 H16 O26 41 O26 H16A H16A H 0 0 N N N -3.501 2.546 19.992 3.960 3.601 0.175 H16A O26 42 O26 H17 H17 H 0 1 N N N -5.330 4.229 18.228 6.450 3.751 -0.363 H17 O26 43 O26 H17A H17A H 0 0 N N N -5.273 4.142 20.033 6.044 2.691 1.010 H17A O26 44 O26 H18 H18 H 0 1 N N N -4.274 6.238 19.150 6.371 1.676 -1.846 H18 O26 45 O26 H18A H18A H 0 0 N N N -3.074 5.222 20.037 7.699 1.699 -0.660 H18A O26 46 O26 H19 H19 H 0 1 N N N -3.317 5.796 17.070 6.429 -0.505 -0.792 H19 O26 47 O26 H19A H19A H 0 0 N N N -1.866 5.881 18.154 6.483 0.223 0.833 H19A O26 48 O26 HN24 HN24 H 0 0 N N N -0.397 6.471 14.994 4.369 -2.067 2.195 HN24 O26 49 O26 HN2A HN2A H 0 0 N N N -1.781 6.094 15.965 4.877 -3.522 1.525 HN2A O26 50 O26 H25 H25 H 0 1 N N N 1.286 -2.718 14.432 -3.305 -2.472 -1.379 H25 O26 51 O26 H26 H26 H 0 1 N N N 2.208 -5.137 15.036 -5.787 -1.737 -1.651 H26 O26 52 O26 H26A H26A H 0 0 N N N 2.878 -5.409 16.694 -6.465 -0.757 -0.328 H26A O26 53 O26 HN27 HN27 H 0 0 N N N 0.519 -5.062 17.395 -5.504 1.190 -1.467 HN27 O26 54 O26 H28 H28 H 0 1 N N N -0.023 -7.341 17.043 -7.238 -0.460 -3.187 H28 O26 55 O26 H28A H28A H 0 0 N N N 1.248 -7.382 15.774 -7.818 0.545 -1.837 H28A O26 56 O26 H28B H28B H 0 0 N N N 1.702 -7.111 17.491 -7.069 1.311 -3.259 H28B O26 57 # 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 O26 C25 C1 DOUB Y N 1 O26 C26 C1 SING N N 2 O26 C1 C2 SING Y N 3 O26 N7 C2 DOUB Y N 4 O26 C2 C3 SING N N 5 O26 C6 C3 SING N N 6 O26 C3 C5 SING N N 7 O26 C3 C4 SING N N 8 O26 C4 H4 SING N N 9 O26 C4 H4A SING N N 10 O26 C4 H4B SING N N 11 O26 C5 H5 SING N N 12 O26 C5 H5A SING N N 13 O26 C5 H5B SING N N 14 O26 C6 H6 SING N N 15 O26 C6 H6A SING N N 16 O26 C6 H6B SING N N 17 O26 N8 N7 SING Y N 18 O26 C9 N8 SING N N 19 O26 C25 N8 SING Y N 20 O26 C9 C10 SING N N 21 O26 C9 H9 SING N N 22 O26 C9 H9A SING N N 23 O26 N12 C10 SING N N 24 O26 C10 O11 DOUB N N 25 O26 N12 C13 SING N N 26 O26 N12 HN12 SING N N 27 O26 C13 C21 DOUB Y N 28 O26 C13 S14 SING Y N 29 O26 S14 C15 SING Y N 30 O26 C20 C15 DOUB Y N 31 O26 C15 C16 SING N N 32 O26 C16 C17 SING N N 33 O26 C16 H16 SING N N 34 O26 C16 H16A SING N N 35 O26 C17 C18 SING N N 36 O26 C17 H17 SING N N 37 O26 C17 H17A SING N N 38 O26 C19 C18 SING N N 39 O26 C18 H18 SING N N 40 O26 C18 H18A SING N N 41 O26 C20 C19 SING N N 42 O26 C19 H19 SING N N 43 O26 C19 H19A SING N N 44 O26 C21 C20 SING Y N 45 O26 C22 C21 SING N N 46 O26 O23 C22 DOUB N N 47 O26 N24 C22 SING N N 48 O26 N24 HN24 SING N N 49 O26 N24 HN2A SING N N 50 O26 C25 H25 SING N N 51 O26 C26 N27 SING N N 52 O26 C26 H26 SING N N 53 O26 C26 H26A SING N N 54 O26 N27 C28 SING N N 55 O26 N27 HN27 SING N N 56 O26 C28 H28 SING N N 57 O26 C28 H28A SING N N 58 O26 C28 H28B SING N N 59 # 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 O26 SMILES ACDLabs 12.01 "O=C(c1c3c(sc1NC(=O)Cn2nc(c(c2)CNC)C(C)(C)C)CCCC3)N" O26 SMILES_CANONICAL CACTVS 3.370 "CNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(C)(C)C" O26 SMILES CACTVS 3.370 "CNCc1cn(CC(=O)Nc2sc3CCCCc3c2C(N)=O)nc1C(C)(C)C" O26 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1c(cn(n1)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)CNC" O26 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)c1c(cn(n1)CC(=O)Nc2c(c3c(s2)CCCC3)C(=O)N)CNC" O26 InChI InChI 1.03 "InChI=1S/C20H29N5O2S/c1-20(2,3)17-12(9-22-4)10-25(24-17)11-15(26)23-19-16(18(21)27)13-7-5-6-8-14(13)28-19/h10,22H,5-9,11H2,1-4H3,(H2,21,27)(H,23,26)" O26 InChIKey InChI 1.03 ORJNBGRVTFLPLF-UHFFFAOYSA-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 O26 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide" O26 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[2-[3-tert-butyl-4-(methylaminomethyl)pyrazol-1-yl]ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-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 O26 "Create component" 2010-07-30 RCSB O26 "Modify aromatic_flag" 2011-06-04 RCSB O26 "Modify descriptor" 2011-06-04 RCSB #