data_MTC
# 
_chem_comp.id                                    MTC 
_chem_comp.name                                  "[1,8-DIHYDROXY-11-OXO-13-(2-METHYLTRITHIO-ETHYLIDENE)-BICYCLO[7.3.1]TRIDECA-4,9-DIENE-2,6-DIYN-10-YL]-CARBAMIC ACID METHYL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 N O4 S3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        407.527 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MTC 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "not provided" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
MTC C1   C1   C 0 1 N N N 4.265  8.292  -5.157  ? ? ? C1   MTC 1  
MTC C2   C2   C 0 1 N N N 3.944  6.862  -5.162  ? ? ? C2   MTC 2  
MTC C3   C3   C 0 1 N N N 3.344  5.880  -5.448  ? ? ? C3   MTC 3  
MTC C4   C4   C 0 1 N N N 2.436  4.924  -5.996  ? ? ? C4   MTC 4  
MTC C5   C5   C 0 1 N N N 1.744  5.164  -7.140  ? ? ? C5   MTC 5  
MTC C6   C6   C 0 1 N N N 1.952  6.338  -7.976  ? ? ? C6   MTC 6  
MTC C7   C7   C 0 1 N N N 2.382  7.322  -8.509  ? ? ? C7   MTC 7  
MTC C8   C8   C 0 1 N N R 3.133  8.559  -8.819  ? ? ? C8   MTC 8  
MTC C9   C9   C 0 1 N N N 4.388  8.305  -9.644  ? ? ? C9   MTC 9  
MTC C10  C10  C 0 1 N N N 5.542  7.757  -8.844  ? ? ? C10  MTC 10 
MTC C11  C11  C 0 1 N N N 5.558  7.888  -7.329  ? ? ? C11  MTC 11 
MTC C12  C12  C 0 1 N N N 4.488  8.432  -6.675  ? ? ? C12  MTC 12 
MTC C13  C13  C 0 1 N N N 3.449  9.168  -7.462  ? ? ? C13  MTC 13 
MTC C14  C14  C 0 1 N N N 2.766  10.423 -7.048  ? ? ? C14  MTC 14 
MTC C15  C15  C 0 1 N N N 3.228  11.259 -5.896  ? ? ? C15  MTC 15 
MTC C16  C16  C 0 1 N N N 8.329  13.829 -6.262  ? ? ? C16  MTC 16 
MTC C17  C17  C 0 1 N N N 7.960  7.048  -6.840  ? ? ? C17  MTC 17 
MTC C18  C18  C 0 1 N N N 10.094 6.382  -6.117  ? ? ? C18  MTC 18 
MTC O8   O8   O 0 1 N N N 2.285  9.341  -9.607  ? ? ? O8   MTC 19 
MTC O10  O10  O 0 1 N N N 6.456  7.290  -9.469  ? ? ? O10  MTC 20 
MTC O71  O71  O 0 1 N N N 8.376  6.895  -7.945  ? ? ? O71  MTC 21 
MTC O72  O72  O 0 1 N N N 8.749  6.815  -5.803  ? ? ? O72  MTC 22 
MTC N11  N11  N 0 1 N N N 6.747  7.495  -6.493  ? ? ? N11  MTC 23 
MTC S1   S1   S 0 1 N N N 3.726  12.847 -6.606  ? ? ? S1   MTC 24 
MTC S2   S2   S 0 1 N N N 5.477  13.144 -5.630  ? ? ? S2   MTC 25 
MTC S3   S3   S 0 1 N N N 6.728  13.693 -7.117  ? ? ? S3   MTC 26 
MTC H11A 1H1  H 0 0 N N N 3.523  8.978  -4.685  ? ? ? H11A MTC 27 
MTC H12  2H1  H 0 1 N N N 5.092  8.625  -4.487  ? ? ? H12  MTC 28 
MTC H4   H4   H 0 1 N N N 2.260  3.949  -5.510  ? ? ? H4   MTC 29 
MTC H5   H5   H 0 1 N N N 0.999  4.391  -7.394  ? ? ? H5   MTC 30 
MTC H91  1H9  H 0 1 N N N 4.160  7.641  -10.510 ? ? ? H91  MTC 31 
MTC H92  2H9  H 0 1 N N N 4.692  9.228  -10.190 ? ? ? H92  MTC 32 
MTC H14  H14  H 0 1 N N N 1.879  10.747 -7.619  ? ? ? H14  MTC 33 
MTC H151 1H15 H 0 0 N N N 2.472  11.352 -5.081  ? ? ? H151 MTC 34 
MTC H152 2H15 H 0 0 N N N 4.024  10.774 -5.284  ? ? ? H152 MTC 35 
MTC H161 1H16 H 0 0 N N N 9.019  14.132 -7.083  ? ? ? H161 MTC 36 
MTC H162 2H16 H 0 0 N N N 8.330  14.506 -5.376  ? ? ? H162 MTC 37 
MTC H163 3H16 H 0 0 N N N 8.639  12.915 -5.702  ? ? ? H163 MTC 38 
MTC H181 1H18 H 0 0 N N N 10.758 6.185  -5.243  ? ? ? H181 MTC 39 
MTC H182 2H18 H 0 0 N N N 10.058 5.483  -6.776  ? ? ? H182 MTC 40 
MTC H183 3H18 H 0 0 N N N 10.577 7.114  -6.804  ? ? ? H183 MTC 41 
MTC HO8  HO8  H 0 1 N N N 2.767  10.135 -9.806  ? ? ? HO8  MTC 42 
MTC H11  H11  H 0 1 N N N 6.726  7.541  -5.474  ? ? ? H11  MTC 43 
# 
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 
MTC C1  C2   SING N N 1  
MTC C1  C12  SING N N 2  
MTC C1  H11A SING N N 3  
MTC C1  H12  SING N N 4  
MTC C2  C3   TRIP N N 5  
MTC C3  C4   SING N N 6  
MTC C4  C5   DOUB N N 7  
MTC C4  H4   SING N N 8  
MTC C5  C6   SING N N 9  
MTC C5  H5   SING N N 10 
MTC C6  C7   TRIP N N 11 
MTC C7  C8   SING N N 12 
MTC C8  C9   SING N N 13 
MTC C8  C13  SING N N 14 
MTC C8  O8   SING N N 15 
MTC C9  C10  SING N N 16 
MTC C9  H91  SING N N 17 
MTC C9  H92  SING N N 18 
MTC C10 C11  SING N N 19 
MTC C10 O10  DOUB N N 20 
MTC C11 C12  DOUB N N 21 
MTC C11 N11  SING N N 22 
MTC C12 C13  SING N N 23 
MTC C13 C14  DOUB N E 24 
MTC C14 C15  SING N N 25 
MTC C14 H14  SING N N 26 
MTC C15 S1   SING N N 27 
MTC C15 H151 SING N N 28 
MTC C15 H152 SING N N 29 
MTC C16 S3   SING N N 30 
MTC C16 H161 SING N N 31 
MTC C16 H162 SING N N 32 
MTC C16 H163 SING N N 33 
MTC C17 O71  DOUB N N 34 
MTC C17 O72  SING N N 35 
MTC C17 N11  SING N N 36 
MTC C18 O72  SING N N 37 
MTC C18 H181 SING N N 38 
MTC C18 H182 SING N N 39 
MTC C18 H183 SING N N 40 
MTC O8  HO8  SING N N 41 
MTC N11 H11  SING N N 42 
MTC S1  S2   SING N N 43 
MTC S2  S3   SING N N 44 
# 
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 
MTC SMILES           ACDLabs              10.04 O=C(OC)NC2=C1\C(=C/CSSSC)C(C#CC=CC#CC1)(O)CC2=O                                                                                                                    
MTC InChI            InChI                1.02b InChI=1/C18H17NO4S3/c1-23-17(21)19-16-13-8-6-4-3-5-7-10-18(22,12-15(16)20)14(13)9-11-25-26-24-2/h3,5,9,22H,8,11-12H2,1-2H3,(H,19,21)/b5-3-,14-9+/t18-/m0/s1/f/h19H 
MTC InChIKey         InChI                1.02b PNQXYYVQKWQRKL-HZLCQDQBDF                                                                                                                                          
MTC SMILES_CANONICAL CACTVS               3.341 COC(=O)NC1=C2CC#C\C=C/C#C[C@](O)(CC1=O)\C2=C\CSSSC                                                                                                                 
MTC SMILES           CACTVS               3.341 COC(=O)NC1=C2CC#CC=CC#C[C](O)(CC1=O)C2=CCSSSC                                                                                                                      
MTC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COC(=O)NC1=C\2CC#C\C=C/C#C[C@@](/C2=C/CSSSC)(CC1=O)O                                                                                                               
MTC SMILES           "OpenEye OEToolkits" 1.5.0 COC(=O)NC1=C2CC#CC=CC#CC(C2=CCSSSC)(CC1=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 
MTC "SYSTEMATIC NAME" ACDLabs              10.04 "methyl {(1R,4Z,13E)-1-hydroxy-13-[2-(methyltrisulfanyl)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl}carbamate"       
MTC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl N-[(1R,4Z,13E)-1-hydroxy-13-(2-methylsulfanyldisulfanylethylidene)-11-oxo-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]carbamate" 
# 
