data_BTI
# 
_chem_comp.id                                    BTI 
_chem_comp.name                                  5-(HEXAHYDRO-2-OXO-1H-THIENO[3,4-D]IMIDAZOL-6-YL)PENTANAL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-03-25 
_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                        228.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BTI 
_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        1Z6H 
_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 
BTI C11  C11  C 0 1 N N N 3.303  -28.831 -5.927 -5.433 -0.572 -0.515 C11  BTI 1  
BTI O11  O11  O 0 1 N N N 4.177  -27.967 -5.856 -6.449 -0.489 0.133  O11  BTI 2  
BTI C10  C10  C 0 1 N N N 2.166  -28.708 -6.943 -4.298 0.387  -0.262 C10  BTI 3  
BTI C9   C9   C 0 1 N N N 1.278  -27.473 -6.737 -3.020 -0.401 0.032  C9   BTI 4  
BTI C8   C8   C 0 1 N N N 0.897  -27.219 -5.271 -1.868 0.572  0.288  C8   BTI 5  
BTI C7   C7   C 0 1 N N N -0.332 -26.312 -5.159 -0.590 -0.217 0.582  C7   BTI 6  
BTI C2   C2   C 0 1 N N S -0.716 -26.137 -3.684 0.562  0.757  0.839  C2   BTI 7  
BTI S1   S1   S 0 1 N N N -1.282 -27.612 -2.808 1.048  1.632  -0.712 S1   BTI 8  
BTI C6   C6   C 0 1 N N N -1.855 -26.548 -1.476 2.832  1.867  -0.301 C6   BTI 9  
BTI C5   C5   C 0 1 N N R -2.446 -25.280 -2.101 3.116  0.612  0.551  C5   BTI 10 
BTI N3   N3   N 0 1 N N N -3.825 -25.492 -2.494 3.636  -0.454 -0.321 N3   BTI 11 
BTI C3   C3   C 0 1 N N N -4.075 -25.445 -3.808 2.833  -1.523 -0.230 C3   BTI 12 
BTI O3   O3   O 0 1 N N N -5.153 -25.609 -4.374 3.026  -2.552 -0.847 O3   BTI 13 
BTI N2   N2   N 0 1 N N N -2.895 -25.159 -4.367 1.797  -1.353 0.603  N2   BTI 14 
BTI C4   C4   C 0 1 N N S -1.773 -25.037 -3.454 1.862  -0.002 1.182  C4   BTI 15 
BTI H11  H11  H 0 1 N N N 3.339  -29.684 -5.266 -5.336 -1.336 -1.272 H11  BTI 16 
BTI H102 H102 H 0 0 N N N 1.523  -29.591 -6.815 -4.146 1.010  -1.143 H102 BTI 17 
BTI H103 H103 H 0 0 N N N 2.612  -28.643 -7.946 -4.540 1.019  0.592  H103 BTI 18 
BTI H92  H92  H 0 1 N N N 0.342  -27.654 -7.286 -3.173 -1.025 0.913  H92  BTI 19 
BTI H93  H93  H 0 1 N N N 1.828  -26.593 -7.103 -2.779 -1.033 -0.823 H93  BTI 20 
BTI H82  H82  H 0 1 N N N 1.742  -26.719 -4.775 -1.716 1.195  -0.593 H82  BTI 21 
BTI H83  H83  H 0 1 N N N 0.671  -28.183 -4.791 -2.110 1.204  1.143  H83  BTI 22 
BTI H72  H72  H 0 1 N N N -1.172 -26.770 -5.701 -0.743 -0.840 1.464  H72  BTI 23 
BTI H73  H73  H 0 1 N N N -0.101 -25.329 -5.595 -0.349 -0.849 -0.272 H73  BTI 24 
BTI H2   H2   H 0 1 N N N 0.258  -25.854 -3.258 0.304  1.467  1.624  H2   BTI 25 
BTI H62  H62  H 0 1 N N N -1.019 -26.290 -0.809 3.443  1.874  -1.204 H62  BTI 26 
BTI H63  H63  H 0 1 N N N -2.623 -27.068 -0.885 2.983  2.777  0.279  H63  BTI 27 
BTI H5   H5   H 0 1 N N N -2.322 -24.474 -1.362 3.843  0.845  1.329  H5   BTI 28 
BTI HN3  HN3  H 0 1 N N N -4.547 -25.663 -1.823 4.432  -0.392 -0.872 HN3  BTI 29 
BTI HN2  HN2  H 0 1 N N N -2.791 -25.037 -5.354 1.114  -2.015 0.795  HN2  BTI 30 
BTI H4   H4   H 0 1 N N N -1.244 -24.078 -3.560 1.979  -0.064 2.264  H4   BTI 31 
# 
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 
BTI C11 O11  DOUB N N 1  
BTI C11 C10  SING N N 2  
BTI C11 H11  SING N N 3  
BTI C10 C9   SING N N 4  
BTI C10 H102 SING N N 5  
BTI C10 H103 SING N N 6  
BTI C9  C8   SING N N 7  
BTI C9  H92  SING N N 8  
BTI C9  H93  SING N N 9  
BTI C8  C7   SING N N 10 
BTI C8  H82  SING N N 11 
BTI C8  H83  SING N N 12 
BTI C7  C2   SING N N 13 
BTI C7  H72  SING N N 14 
BTI C7  H73  SING N N 15 
BTI C2  S1   SING N N 16 
BTI C2  C4   SING N N 17 
BTI C2  H2   SING N N 18 
BTI S1  C6   SING N N 19 
BTI C6  C5   SING N N 20 
BTI C6  H62  SING N N 21 
BTI C6  H63  SING N N 22 
BTI C5  N3   SING N N 23 
BTI C5  C4   SING N N 24 
BTI C5  H5   SING N N 25 
BTI N3  C3   SING N N 26 
BTI N3  HN3  SING N N 27 
BTI C3  O3   DOUB N N 28 
BTI C3  N2   SING N N 29 
BTI N2  C4   SING N N 30 
BTI N2  HN2  SING N N 31 
BTI C4  H4   SING N N 32 
# 
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 
BTI SMILES           ACDLabs              10.04 O=C1NC2C(SCC2N1)CCCCC=O                                                                                              
BTI InChI            InChI                1.02b InChI=1/C10H16N2O2S/c13-5-3-1-2-4-8-9-7(6-15-8)11-10(14)12-9/h5,7-9H,1-4,6H2,(H2,11,12,14)/t7-,8-,9-/m0/s1/f/h11-12H 
BTI InChIKey         InChI                1.02b ARDNWGMSCXSPBF-TZICSCQPDO                                                                                            
BTI SMILES_CANONICAL CACTVS               3.341 O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12                                                                                
BTI SMILES           CACTVS               3.341 O=CCCCC[CH]1SC[CH]2NC(=O)N[CH]12                                                                                     
BTI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]2[C@@H]([C@@H](S1)CCCCC=O)NC(=O)N2                                                                            
BTI SMILES           "OpenEye OEToolkits" 1.5.0 C1C2C(C(S1)CCCCC=O)NC(=O)N2                                                                                          
# 
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 
BTI "SYSTEMATIC NAME" ACDLabs              10.04 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanal            
BTI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanal 
# 
