data_J25 # _chem_comp.id J25 _chem_comp.name "diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 N2 O5 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-08 _chem_comp.pdbx_modified_date 2011-10-21 _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 422.518 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J25 _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 3SL5 _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 J25 C1 C1 C 0 1 Y N N 18.666 -7.484 33.686 1.748 -0.910 -0.170 C1 J25 1 J25 C2 C2 C 0 1 Y N N 18.229 -6.681 34.880 0.467 -1.492 0.188 C2 J25 2 J25 C3 C3 C 0 1 Y N N 17.933 -5.268 34.498 -0.587 -0.640 0.005 C3 J25 3 J25 S4 S4 S 0 1 Y N N 18.167 -4.996 32.807 -0.050 0.859 -0.598 S4 J25 4 J25 C5 C5 C 0 1 Y N N 18.654 -6.631 32.475 1.628 0.347 -0.611 C5 J25 5 J25 C6 C6 C 0 1 N N N 19.028 -7.036 31.078 2.796 1.205 -1.065 C6 J25 6 J25 N7 N7 N 0 1 N N N 19.713 -8.310 31.267 4.036 0.512 -0.681 N7 J25 7 J25 C8 C8 C 0 1 N N N 19.006 -9.325 32.064 4.118 -0.937 -0.923 C8 J25 8 J25 C9 C9 C 0 1 N N N 19.061 -8.933 33.556 3.076 -1.642 -0.052 C9 J25 9 J25 N10 N10 N 0 1 N N N 17.516 -4.295 35.344 -1.910 -0.953 0.273 N10 J25 10 J25 C11 C11 C 0 1 N N N 17.844 -3.027 35.084 -2.877 -0.039 0.056 C11 J25 11 J25 C12 C12 C 0 1 N N N 18.697 -2.306 36.113 -4.315 -0.380 0.348 C12 J25 12 J25 C13 C13 C 0 1 Y N N 18.422 -2.852 37.500 -5.188 0.804 0.023 C13 J25 13 J25 C14 C14 C 0 1 Y N N 19.198 -3.514 38.447 -5.757 1.039 -1.160 C14 J25 14 J25 C15 C15 C 0 1 Y N N 18.483 -3.842 39.599 -6.518 2.194 -1.223 C15 J25 15 J25 C16 C16 C 0 1 Y N N 17.141 -3.472 39.624 -6.568 2.897 -0.090 C16 J25 16 J25 S17 S17 S 0 1 Y N N 16.817 -2.684 38.119 -5.619 2.085 1.149 S17 J25 17 J25 O18 O18 O 0 1 N N N 17.490 -2.469 34.052 -2.588 1.058 -0.372 O18 J25 18 J25 C19 C19 C 0 1 N N N 18.103 -7.221 36.262 0.318 -2.857 0.696 C19 J25 19 J25 O20 O20 O 0 1 N N N 17.856 -8.644 36.427 0.122 -3.879 -0.163 O20 J25 20 J25 C21 C21 C 0 1 N N N 18.464 -9.389 37.474 -0.018 -5.205 0.411 C21 J25 21 J25 C22 C22 C 0 1 N N N 18.534 -10.839 37.035 -0.232 -6.226 -0.709 C22 J25 22 J25 O23 O23 O 0 1 N N N 18.180 -6.487 37.237 0.371 -3.071 1.893 O23 J25 23 J25 C24 C24 C 0 1 N N N 20.914 -8.485 30.710 5.064 1.183 -0.125 C24 J25 24 J25 O25 O25 O 0 1 N N N 21.499 -9.805 30.490 4.966 2.509 0.086 O25 J25 25 J25 C26 C26 C 0 1 N N N 22.342 -10.431 31.462 6.112 3.167 0.688 C26 J25 26 J25 C27 C27 C 0 1 N N N 23.447 -11.202 30.755 5.817 4.660 0.849 C27 J25 27 J25 O28 O28 O 0 1 N N N 21.567 -7.517 30.341 6.079 0.592 0.185 O28 J25 28 J25 H6 H6 H 0 1 N N N 18.140 -7.146 30.438 2.763 1.331 -2.148 H6 J25 29 J25 H6A H6A H 0 1 N N N 19.684 -6.291 30.603 2.751 2.179 -0.578 H6A J25 30 J25 H8 H8 H 0 1 N N N 17.957 -9.383 31.738 3.915 -1.143 -1.974 H8 J25 31 J25 H8A H8A H 0 1 N N N 19.488 -10.304 31.923 5.114 -1.294 -0.663 H8A J25 32 J25 H9 H9 H 0 1 N N N 20.081 -9.077 33.941 3.404 -1.634 0.988 H9 J25 33 J25 H9A H9A H 0 1 N N N 18.366 -9.561 34.132 2.955 -2.671 -0.389 H9A J25 34 J25 HN10 HN10 H 0 0 N N N 16.971 -4.523 36.151 -2.141 -1.831 0.615 HN10 J25 35 J25 H12 H12 H 0 1 N N N 19.759 -2.455 35.870 -4.617 -1.232 -0.262 H12 J25 36 J25 H12A H12A H 0 0 N N N 18.458 -1.233 36.093 -4.423 -0.633 1.403 H12A J25 37 J25 H14 H14 H 0 1 N N N 20.243 -3.749 38.305 -5.633 0.379 -2.006 H14 J25 38 J25 H15 H15 H 0 1 N N N 18.946 -4.356 40.428 -7.033 2.503 -2.121 H15 J25 39 J25 H16 H16 H 0 1 N N N 16.439 -3.644 40.427 -7.110 3.820 0.047 H16 J25 40 J25 H21 H21 H 0 1 N N N 19.476 -9.006 37.669 0.886 -5.458 0.965 H21 J25 41 J25 H21A H21A H 0 0 N N N 17.866 -9.303 38.393 -0.874 -5.221 1.086 H21A J25 42 J25 H22 H22 H 0 1 N N N 19.002 -11.441 37.828 -1.136 -5.972 -1.263 H22 J25 43 J25 H22A H22A H 0 0 N N N 17.518 -11.213 36.842 0.624 -6.209 -1.383 H22A J25 44 J25 H22B H22B H 0 0 N N N 19.133 -10.915 36.116 -0.336 -7.221 -0.278 H22B J25 45 J25 H26 H26 H 0 1 N N N 22.788 -9.662 32.110 6.310 2.728 1.666 H26 J25 46 J25 H26A H26A H 0 0 N N N 21.745 -11.124 32.073 6.984 3.036 0.048 H26A J25 47 J25 H27 H27 H 0 1 N N N 24.095 -11.683 31.502 5.619 5.098 -0.128 H27 J25 48 J25 H27A H27A H 0 0 N N N 23.001 -11.971 30.107 4.945 4.790 1.490 H27A J25 49 J25 H27B H27B H 0 0 N N N 24.044 -10.509 30.144 6.677 5.153 1.301 H27B J25 50 # 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 J25 C5 C1 DOUB Y N 1 J25 C9 C1 SING N N 2 J25 C1 C2 SING Y N 3 J25 C3 C2 DOUB Y N 4 J25 C2 C19 SING N N 5 J25 S4 C3 SING Y N 6 J25 C3 N10 SING N N 7 J25 C5 S4 SING Y N 8 J25 C6 C5 SING N N 9 J25 C6 N7 SING N N 10 J25 C6 H6 SING N N 11 J25 C6 H6A SING N N 12 J25 C24 N7 SING N N 13 J25 N7 C8 SING N N 14 J25 C8 C9 SING N N 15 J25 C8 H8 SING N N 16 J25 C8 H8A SING N N 17 J25 C9 H9 SING N N 18 J25 C9 H9A SING N N 19 J25 C11 N10 SING N N 20 J25 N10 HN10 SING N N 21 J25 O18 C11 DOUB N N 22 J25 C11 C12 SING N N 23 J25 C12 C13 SING N N 24 J25 C12 H12 SING N N 25 J25 C12 H12A SING N N 26 J25 C13 S17 SING Y N 27 J25 C13 C14 DOUB Y N 28 J25 C14 C15 SING Y N 29 J25 C14 H14 SING N N 30 J25 C15 C16 DOUB Y N 31 J25 C15 H15 SING N N 32 J25 S17 C16 SING Y N 33 J25 C16 H16 SING N N 34 J25 C19 O20 SING N N 35 J25 C19 O23 DOUB N N 36 J25 O20 C21 SING N N 37 J25 C22 C21 SING N N 38 J25 C21 H21 SING N N 39 J25 C21 H21A SING N N 40 J25 C22 H22 SING N N 41 J25 C22 H22A SING N N 42 J25 C22 H22B SING N N 43 J25 O28 C24 DOUB N N 44 J25 O25 C24 SING N N 45 J25 O25 C26 SING N N 46 J25 C27 C26 SING N N 47 J25 C26 H26 SING N N 48 J25 C26 H26A SING N N 49 J25 C27 H27 SING N N 50 J25 C27 H27A SING N N 51 J25 C27 H27B SING N N 52 # 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 J25 SMILES ACDLabs 12.01 "O=C(OCC)N2Cc1sc(c(c1CC2)C(=O)OCC)NC(=O)Cc3sccc3" J25 InChI InChI 1.03 "InChI=1S/C19H22N2O5S2/c1-3-25-18(23)16-13-7-8-21(19(24)26-4-2)11-14(13)28-17(16)20-15(22)10-12-6-5-9-27-12/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,20,22)" J25 InChIKey InChI 1.03 ZDMGIZFQKKDWAO-UHFFFAOYSA-N J25 SMILES_CANONICAL CACTVS 3.370 "CCOC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OCC" J25 SMILES CACTVS 3.370 "CCOC(=O)N1CCc2c(C1)sc(NC(=O)Cc3sccc3)c2C(=O)OCC" J25 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCOC(=O)c1c2c(sc1NC(=O)Cc3cccs3)CN(CC2)C(=O)OCC" J25 SMILES "OpenEye OEToolkits" 1.7.2 "CCOC(=O)c1c2c(sc1NC(=O)Cc3cccs3)CN(CC2)C(=O)OCC" # 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 J25 "SYSTEMATIC NAME" ACDLabs 12.01 "diethyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate" J25 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "diethyl 2-(2-thiophen-2-ylethanoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J25 "Create component" 2011-07-08 RCSB #