data_TVU
# 
_chem_comp.id                                    TVU 
_chem_comp.name                                  "N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H24 N2 O6 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-04-03 
_chem_comp.pdbx_modified_date                    2015-04-17 
_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                        476.566 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TVU 
_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        4UIX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
TVU O5   O5   O 0 1 N N N -13.302 33.323 4.218 -8.410 1.019  0.338  O5   TVU 1  
TVU S1   S1   S 0 1 N N N -13.549 31.986 4.687 -7.056 1.230  -0.036 S1   TVU 2  
TVU O4   O4   O 0 1 N N N -13.033 31.612 5.974 -6.730 2.328  -0.876 O4   TVU 3  
TVU C19  C19  C 0 1 N N N -15.285 31.673 4.645 -6.046 1.331  1.471  C19  TVU 4  
TVU C18  C18  C 0 1 N N N -15.782 31.958 3.240 -4.566 1.272  1.084  C18  TVU 5  
TVU C20  C20  C 0 1 N N N -12.981 30.836 3.475 -6.418 -0.292 -0.795 C20  TVU 6  
TVU C21  C21  C 0 1 N N N -13.730 31.023 2.153 -4.899 -0.178 -0.941 C21  TVU 7  
TVU C17  C17  C 0 1 N N N -15.249 30.967 2.224 -4.249 -0.074 0.440  C17  TVU 8  
TVU N1   N1   N 0 1 N N N -15.727 29.619 2.537 -2.797 -0.212 0.301  N1   TVU 9  
TVU C16  C16  C 0 1 N N N -16.977 29.220 2.261 -2.239 -1.438 0.245  C16  TVU 10 
TVU O3   O3   O 0 1 N N N -17.794 29.934 1.684 -2.941 -2.430 0.311  O3   TVU 11 
TVU C14  C14  C 0 1 Y N N -17.336 27.832 2.624 -0.785 -1.576 0.106  C14  TVU 12 
TVU C13  C13  C 0 1 Y N N -16.613 26.802 3.160 -0.131 -2.745 0.042  C13  TVU 13 
TVU S    S    S 0 1 Y N N -18.969 27.342 2.278 0.342  -0.234 -0.008 S    TVU 14 
TVU C15  C15  C 0 1 Y N N -18.667 25.738 2.866 1.708  -1.332 -0.135 C15  TVU 15 
TVU C12  C12  C 0 1 Y N N -17.367 25.602 3.306 1.256  -2.654 -0.091 C12  TVU 16 
TVU C11  C11  C 0 1 N N N -16.851 24.378 3.859 2.267  -3.723 -0.189 C11  TVU 17 
TVU O2   O2   O 0 1 N N N -15.720 24.228 4.300 1.921  -4.891 -0.157 O2   TVU 18 
TVU N    N    N 0 1 N N N -17.761 23.323 3.909 3.567  -3.414 -0.314 N    TVU 19 
TVU C10  C10  C 0 1 N N N -17.289 22.055 4.464 4.546  -4.500 -0.410 C10  TVU 20 
TVU C9   C9   C 0 1 N N N -19.045 23.459 3.468 4.008  -2.128 -0.354 C9   TVU 21 
TVU C8   C8   C 0 1 N N N -19.562 24.602 2.944 3.147  -1.081 -0.275 C8   TVU 22 
TVU C4   C4   C 0 1 Y N N -20.968 24.638 2.448 3.659  0.310  -0.329 C4   TVU 23 
TVU C3   C3   C 0 1 Y N N -21.493 23.577 1.716 3.319  1.138  -1.398 C3   TVU 24 
TVU C2   C2   C 0 1 Y N N -22.790 23.613 1.231 3.796  2.432  -1.448 C2   TVU 25 
TVU C5   C5   C 0 1 Y N N -21.767 25.752 2.694 4.476  0.793  0.691  C5   TVU 26 
TVU C6   C6   C 0 1 Y N N -23.058 25.812 2.193 4.951  2.092  0.637  C6   TVU 27 
TVU O1   O1   O 0 1 N N N -23.894 26.889 2.327 5.749  2.566  1.631  O1   TVU 28 
TVU C7   C7   C 0 1 N N N -23.310 28.144 2.667 6.055  1.670  2.700  C7   TVU 29 
TVU C1   C1   C 0 1 Y N N -23.581 24.727 1.468 4.613  2.912  -0.437 C1   TVU 30 
TVU O    O    O 0 1 N N N -24.878 24.867 1.051 5.081  4.188  -0.490 O    TVU 31 
TVU C    C    C 0 1 N N N -25.646 23.678 0.869 4.690  4.976  -1.616 C    TVU 32 
TVU H191 H191 H 0 0 N N N -15.481 30.622 4.904 -6.251 2.269  1.986  H191 TVU 33 
TVU H192 H192 H 0 0 N N N -15.800 32.329 5.363 -6.284 0.493  2.127  H192 TVU 34 
TVU H201 H201 H 0 0 N N N -11.906 30.993 3.305 -6.661 -1.145 -0.161 H201 TVU 35 
TVU H202 H202 H 0 0 N N N -13.149 29.813 3.843 -6.870 -0.427 -1.778 H202 TVU 36 
TVU H181 H181 H 0 0 N N N -16.881 31.909 3.238 -4.345 2.072  0.377  H181 TVU 37 
TVU H182 H182 H 0 0 N N N -15.459 32.969 2.950 -3.953 1.400  1.976  H182 TVU 38 
TVU H17  H17  H 0 1 N N N -15.641 31.254 1.237 -4.626 -0.875 1.076  H17  TVU 39 
TVU H211 H211 H 0 0 N N N -13.450 32.005 1.745 -4.518 -1.059 -1.457 H211 TVU 40 
TVU H212 H212 H 0 0 N N N -13.397 30.232 1.465 -4.657 0.712  -1.521 H212 TVU 41 
TVU H1   H1   H 0 1 N N N -15.099 28.973 2.972 -2.237 0.578  0.248  H1   TVU 42 
TVU H13  H13  H 0 1 N N N -15.575 26.890 3.444 -0.643 -3.695 0.090  H13  TVU 43 
TVU H101 H101 H 0 0 N N N -18.105 21.318 4.442 4.030  -5.459 -0.362 H101 TVU 44 
TVU H102 H102 H 0 0 N N N -16.444 21.684 3.865 5.082  -4.423 -1.355 H102 TVU 45 
TVU H103 H103 H 0 0 N N N -16.962 22.209 5.503 5.253  -4.426 0.416  H103 TVU 46 
TVU H9   H9   H 0 1 N N N -19.695 22.600 3.540 5.065  -1.935 -0.456 H9   TVU 47 
TVU H3   H3   H 0 1 N N N -20.878 22.710 1.523 2.682  0.766  -2.187 H3   TVU 48 
TVU H5   H5   H 0 1 N N N -21.379 26.573 3.278 4.738  0.156  1.522  H5   TVU 49 
TVU H2   H2   H 0 1 N N N -23.183 22.777 0.671 3.531  3.072  -2.277 H2   TVU 50 
TVU H71C H71C H 0 0 N N N -24.098 28.908 2.739 5.132  1.358  3.189  H71C TVU 51 
TVU H72C H72C H 0 0 N N N -22.793 28.058 3.634 6.571  0.795  2.304  H72C TVU 52 
TVU H73C H73C H 0 0 N N N -22.588 28.435 1.890 6.697  2.173  3.423  H73C TVU 53 
TVU HC1  HC1  H 0 1 N N N -26.660 23.943 0.535 3.604  5.061  -1.640 HC1  TVU 54 
TVU HC2  HC2  H 0 1 N N N -25.165 23.043 0.110 5.131  5.969  -1.535 HC2  TVU 55 
TVU HC3  HC3  H 0 1 N N N -25.705 23.131 1.821 5.038  4.498  -2.532 HC3  TVU 56 
# 
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 
TVU O5  S1   DOUB N N 1  
TVU S1  O4   DOUB N N 2  
TVU S1  C19  SING N N 3  
TVU S1  C20  SING N N 4  
TVU C19 C18  SING N N 5  
TVU C18 C17  SING N N 6  
TVU C20 C21  SING N N 7  
TVU C21 C17  SING N N 8  
TVU C17 N1   SING N N 9  
TVU N1  C16  SING N N 10 
TVU C16 O3   DOUB N N 11 
TVU C16 C14  SING N N 12 
TVU C14 C13  DOUB Y N 13 
TVU C14 S    SING Y N 14 
TVU C13 C12  SING Y N 15 
TVU S   C15  SING Y N 16 
TVU C15 C12  DOUB Y N 17 
TVU C15 C8   SING N N 18 
TVU C12 C11  SING N N 19 
TVU C11 O2   DOUB N N 20 
TVU C11 N    SING N N 21 
TVU N   C10  SING N N 22 
TVU N   C9   SING N N 23 
TVU C9  C8   DOUB N N 24 
TVU C8  C4   SING N N 25 
TVU C4  C3   SING Y N 26 
TVU C4  C5   DOUB Y N 27 
TVU C3  C2   DOUB Y N 28 
TVU C2  C1   SING Y N 29 
TVU C5  C6   SING Y N 30 
TVU C6  O1   SING N N 31 
TVU C6  C1   DOUB Y N 32 
TVU O1  C7   SING N N 33 
TVU C1  O    SING N N 34 
TVU O   C    SING N N 35 
TVU C19 H191 SING N N 36 
TVU C19 H192 SING N N 37 
TVU C20 H201 SING N N 38 
TVU C20 H202 SING N N 39 
TVU C18 H181 SING N N 40 
TVU C18 H182 SING N N 41 
TVU C17 H17  SING N N 42 
TVU C21 H211 SING N N 43 
TVU C21 H212 SING N N 44 
TVU N1  H1   SING N N 45 
TVU C13 H13  SING N N 46 
TVU C10 H101 SING N N 47 
TVU C10 H102 SING N N 48 
TVU C10 H103 SING N N 49 
TVU C9  H9   SING N N 50 
TVU C3  H3   SING N N 51 
TVU C5  H5   SING N N 52 
TVU C2  H2   SING N N 53 
TVU C7  H71C SING N N 54 
TVU C7  H72C SING N N 55 
TVU C7  H73C SING N N 56 
TVU C   HC1  SING N N 57 
TVU C   HC2  SING N N 58 
TVU C   HC3  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 
TVU InChI            InChI                1.03  "InChI=1S/C22H24N2O6S2/c1-24-12-16(13-4-5-17(29-2)18(10-13)30-3)20-15(22(24)26)11-19(31-20)21(25)23-14-6-8-32(27,28)9-7-14/h4-5,10-12,14H,6-9H2,1-3H3,(H,23,25)" 
TVU InChIKey         InChI                1.03  ZJDRXPZROJHILR-UHFFFAOYSA-N                                                                                                                                      
TVU SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)NC4CC[S](=O)(=O)CC4"                                                                                                  
TVU SMILES           CACTVS               3.385 "COc1ccc(cc1OC)C2=CN(C)C(=O)c3cc(sc23)C(=O)NC4CC[S](=O)(=O)CC4"                                                                                                  
TVU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN1C=C(c2c(cc(s2)C(=O)NC3CCS(=O)(=O)CC3)C1=O)c4ccc(c(c4)OC)OC"                                                                                                  
TVU SMILES           "OpenEye OEToolkits" 1.7.6 "CN1C=C(c2c(cc(s2)C(=O)NC3CCS(=O)(=O)CC3)C1=O)c4ccc(c(c4)OC)OC"                                                                                                  
# 
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 
TVU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-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 
TVU "Create component" 2015-04-03 EBI  
TVU "Initial release"  2015-04-22 RCSB 
# 
