data_RNA
# 
_chem_comp.id                                    RNA 
_chem_comp.name                                  4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N2 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         (Z)-4-METHYL-N-(5-((5-METHYLFURAN-2-YL)METHYLENE)-4-OXO-4,5-DIHYDROTHIAZOL-2-YL)BENZENESULFONAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        362.423 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RNA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2HWH 
_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 
RNA C    C    C 0 1 Y N N 10.266 29.162 73.488 -6.261 -2.201 8.892  C    RNA 1  
RNA C1   C1   C 0 1 Y N N 9.054  29.650 73.031 -5.086 -1.749 9.539  C1   RNA 2  
RNA C2   C2   C 0 1 Y N N 9.317  30.633 72.076 -4.056 -2.152 8.743  C2   RNA 3  
RNA O    O    O 0 1 Y N N 10.692 30.738 71.950 -4.489 -2.817 7.654  O    RNA 4  
RNA C3   C3   C 0 1 Y N N 11.280 29.838 72.819 -5.844 -2.845 7.750  C3   RNA 5  
RNA C4   C4   C 0 1 N N N 12.771 29.650 72.996 -6.559 -3.527 6.662  C4   RNA 6  
RNA C5   C5   C 0 1 N N N 7.342  32.273 72.190 -1.744 -1.767 8.019  C5   RNA 7  
RNA S    S    S 0 1 N N N 7.892  33.102 73.624 -2.038 -1.786 6.331  S    RNA 8  
RNA C6   C6   C 0 1 N N N 6.273  33.641 73.859 -0.330 -1.505 6.038  C6   RNA 9  
RNA N    N    N 0 1 N N N 5.920  34.461 74.950 0.102  -1.413 4.700  N    RNA 10 
RNA S1   S1   S 0 1 N N N 7.017  35.544 75.695 1.754  -1.149 4.420  S1   RNA 11 
RNA C7   C7   C 0 1 Y N N 7.724  36.604 74.517 1.860  0.585  4.599  C7   RNA 12 
RNA C8   C8   C 0 1 Y N N 9.083  36.452 74.165 1.681  1.413  3.491  C8   RNA 13 
RNA C9   C9   C 0 1 Y N N 9.646  37.333 73.198 1.766  2.798  3.633  C9   RNA 14 
RNA C10  C10  C 0 1 Y N N 8.847  38.355 72.594 2.030  3.355  4.885  C10  RNA 15 
RNA C11  C11  C 0 1 Y N N 7.473  38.487 72.967 2.210  2.527  5.993  C11  RNA 16 
RNA C12  C12  C 0 1 Y N N 6.909  37.609 73.934 2.125  1.142  5.850  C12  RNA 17 
RNA C13  C13  C 0 1 N N N 9.449  39.310 71.556 2.121  4.835  5.037  C13  RNA 18 
RNA O14  O14  O 0 1 N N N 8.128  34.637 76.379 2.525  -1.765 5.492  O14  RNA 19 
RNA O1   O1   O 0 1 N N N 6.255  36.367 76.821 2.062  -1.484 3.035  O1   RNA 20 
RNA C15  C15  C 0 1 N N N 5.991  32.452 71.992 -0.300 -1.538 8.282  C15  RNA 21 
RNA N1   N1   N 0 1 N N N 5.372  33.228 72.931 0.407  -1.404 7.102  N1   RNA 22 
RNA O2   O2   O 0 1 N N N 5.298  31.902 70.930 0.178  -1.481 9.407  O2   RNA 23 
RNA C16  C16  C 0 1 N N N 8.309  31.459 71.300 -2.657 -1.931 8.977  C16  RNA 24 
RNA H131 1H13 H 0 0 N N N 9.593  40.302 72.010 1.246  5.320  4.587  H131 RNA 25 
RNA H132 2H13 H 0 0 N N N 10.419 38.918 71.216 2.174  5.124  6.095  H132 RNA 26 
RNA H133 3H13 H 0 0 N N N 8.767  39.395 70.698 3.024  5.231  4.555  H133 RNA 27 
RNA H11  H11  H 0 1 N N N 6.863  39.254 72.514 2.417  2.952  6.971  H11  RNA 28 
RNA H12  H12  H 0 1 N N N 5.872  37.706 74.221 2.267  0.506  6.720  H12  RNA 29 
RNA H8   H8   H 0 1 N N N 9.685  35.681 74.621 1.473  0.989  2.511  H8   RNA 30 
RNA H9   H9   H 0 1 N N N 10.684 37.229 72.918 1.624  3.435  2.765  H9   RNA 31 
RNA HN   HN   H 0 1 N N N 4.987  34.408 75.305 -0.587 -1.512 3.947  HN   RNA 32 
RNA H16  H16  H 0 1 N N N 8.270  31.477 70.221 -2.322 -1.864 10.013 H16  RNA 33 
RNA H1   H1   H 0 1 N N N 8.076  29.327 73.356 -5.023 -1.199 10.468 H1   RNA 34 
RNA H    H    H 0 1 N N N 10.400 28.392 74.233 -7.283 -2.072 9.220  H    RNA 35 
RNA H41  1H4  H 0 1 N N N 13.255 29.604 72.009 -7.529 -3.929 7.006  H41  RNA 36 
RNA H42  2H4  H 0 1 N N N 13.182 30.496 73.567 -6.765 -2.854 5.809  H42  RNA 37 
RNA H43  3H4  H 0 1 N N N 12.960 28.713 73.540 -5.981 -4.372 6.245  H43  RNA 38 
# 
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 
RNA C   C1   SING Y N 1  
RNA C   C3   DOUB Y N 2  
RNA C   H    SING N N 3  
RNA C1  C2   DOUB Y N 4  
RNA C1  H1   SING N N 5  
RNA C2  C16  SING N N 6  
RNA C2  O    SING Y N 7  
RNA O   C3   SING Y N 8  
RNA C3  C4   SING N N 9  
RNA C4  H41  SING N N 10 
RNA C4  H42  SING N N 11 
RNA C4  H43  SING N N 12 
RNA C5  C15  SING N N 13 
RNA C5  C16  DOUB N N 14 
RNA C5  S    SING N N 15 
RNA S   C6   SING N N 16 
RNA C6  N    SING N N 17 
RNA C6  N1   DOUB N N 18 
RNA N   S1   SING N N 19 
RNA N   HN   SING N N 20 
RNA S1  C7   SING N N 21 
RNA S1  O14  DOUB N N 22 
RNA S1  O1   DOUB N N 23 
RNA C7  C12  DOUB Y N 24 
RNA C7  C8   SING Y N 25 
RNA C8  C9   DOUB Y N 26 
RNA C8  H8   SING N N 27 
RNA C9  C10  SING Y N 28 
RNA C9  H9   SING N N 29 
RNA C10 C13  SING N N 30 
RNA C10 C11  DOUB Y N 31 
RNA C11 C12  SING Y N 32 
RNA C11 H11  SING N N 33 
RNA C12 H12  SING N N 34 
RNA C13 H131 SING N N 35 
RNA C13 H132 SING N N 36 
RNA C13 H133 SING N N 37 
RNA C15 N1   SING N N 38 
RNA C15 O2   DOUB N N 39 
RNA C16 H16  SING N N 40 
# 
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 
RNA SMILES           ACDLabs              10.04 O=C1N=C(S/C1=C\c2oc(cc2)C)NS(=O)(=O)c3ccc(cc3)C                                                                                      
RNA InChI            InChI                1.02b InChI=1/C16H14N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-9H,1-2H3,(H,17,18,19)/b14-9-/f/h18H 
RNA InChIKey         InChI                1.02b MXAPQGDBWFYKKX-KQJMKWPVDH                                                                                                            
RNA SMILES_CANONICAL CACTVS               3.341 Cc1oc(cc1)\C=C2/SC(=NC2=O)N[S](=O)(=O)c3ccc(C)cc3                                                                                    
RNA SMILES           CACTVS               3.341 Cc1oc(cc1)C=C2SC(=NC2=O)N[S](=O)(=O)c3ccc(C)cc3                                                                                      
RNA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)S(=O)(=O)NC2=NC(=O)C(=Cc3ccc(o3)C)S2                                                                                      
RNA SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc(cc1)S(=O)(=O)NC2=NC(=O)C(=Cc3ccc(o3)C)S2                                                                                      
# 
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 
RNA "SYSTEMATIC NAME" ACDLabs              10.04 4-methyl-N-{(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}benzenesulfonamide 
RNA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-methyl-N-[5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzenesulfonamide                  
# 
