data_BTQ
# 
_chem_comp.id                                    BTQ 
_chem_comp.name                                  EPI-BIOTIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5-[(3AS,4R,6AR)-2-OXOHEXAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-4-YL]PENTANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-17 
_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                        244.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BTQ 
_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        2GH7,2F01 
_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 
BTQ C11  C11  C 0 1 N N N 32.771 18.144 14.048 5.381  0.300  -0.018 C11  BTQ 1  
BTQ O11  O11  O 0 1 N N N 33.702 17.454 13.516 5.375  0.876  1.044  O11  BTQ 2  
BTQ O12  O12  O 0 1 N N N 32.721 19.445 13.867 6.546  0.028  -0.627 O12  BTQ 3  
BTQ C10  C10  C 0 1 N N N 31.779 17.491 14.942 4.081  -0.111 -0.660 C10  BTQ 4  
BTQ C9   C9   C 0 1 N N N 31.332 16.136 14.575 2.914  0.314  0.234  C9   BTQ 5  
BTQ C8   C8   C 0 1 N N N 30.527 16.148 13.271 1.594  -0.104 -0.417 C8   BTQ 6  
BTQ C7   C7   C 0 1 N N N 30.196 14.750 12.794 0.427  0.322  0.476  C7   BTQ 7  
BTQ C2   C2   C 0 1 N N R 29.172 14.621 11.753 -0.893 -0.096 -0.175 C2   BTQ 8  
BTQ S1   S1   S 0 1 N N N 28.385 15.851 10.830 -1.092 -1.931 -0.149 S1   BTQ 9  
BTQ C6   C6   C 0 1 N N N 27.173 14.650 10.176 -2.935 -1.967 -0.060 C6   BTQ 10 
BTQ C5   C5   C 0 1 N N R 27.870 13.298 10.092 -3.227 -0.680 0.741  C5   BTQ 11 
BTQ N1   N1   N 0 1 N N N 26.981 12.233 10.569 -4.378 0.011  0.139  N1   BTQ 12 
BTQ C3   C3   C 0 1 N N N 27.531 11.636 11.666 -4.005 1.246  -0.224 C3   BTQ 13 
BTQ O3   O3   O 0 1 N N N 26.988 10.682 12.255 -4.762 2.040  -0.749 O3   BTQ 14 
BTQ N2   N2   N 0 1 N N N 28.718 12.167 11.976 -2.723 1.526  0.046  N2   BTQ 15 
BTQ C4   C4   C 0 1 N N S 29.070 13.260 11.036 -2.098 0.355  0.677  C4   BTQ 16 
BTQ HO2  HO2  H 0 1 N N N 32.027 19.959 14.263 7.380  0.293  -0.216 HO2  BTQ 17 
BTQ H101 1H10 H 0 0 N N N 30.891 18.155 15.059 3.987  0.370  -1.633 H101 BTQ 18 
BTQ H102 2H10 H 0 0 N N N 32.170 17.482 15.986 4.065  -1.194 -0.786 H102 BTQ 19 
BTQ H91  1H9  H 0 1 N N N 30.761 15.655 15.404 3.007  -0.167 1.207  H91  BTQ 20 
BTQ H92  2H9  H 0 1 N N N 32.188 15.424 14.521 2.930  1.397  0.361  H92  BTQ 21 
BTQ H81  1H8  H 0 1 N N N 31.050 16.732 12.478 1.501  0.377  -1.391 H81  BTQ 22 
BTQ H82  2H8  H 0 1 N N N 29.607 16.770 13.370 1.579  -1.186 -0.544 H82  BTQ 23 
BTQ H71  1H7  H 0 1 N N N 29.917 14.117 13.668 0.521  -0.159 1.450  H71  BTQ 24 
BTQ H72  2H7  H 0 1 N N N 31.130 14.242 12.459 0.443  1.404  0.603  H72  BTQ 25 
BTQ H2   H2   H 0 1 N N N 28.607 14.886 12.677 -0.965 0.291  -1.191 H2   BTQ 26 
BTQ H61  1H6  H 0 1 N N N 26.724 14.969 9.207  -3.376 -1.916 -1.056 H61  BTQ 27 
BTQ H62  2H6  H 0 1 N N N 26.230 14.617 10.769 -3.284 -2.849 0.476  H62  BTQ 28 
BTQ H5   H5   H 0 1 N N N 28.166 13.152 9.027  -3.441 -0.927 1.781  H5   BTQ 29 
BTQ HN1  HN1  H 0 1 N N N 26.758 11.560 9.836  -5.264 -0.367 0.023  HN1  BTQ 30 
BTQ HN2  HN2  H 0 1 N N N 29.249 11.810 12.771 -2.278 2.367  -0.145 HN2  BTQ 31 
BTQ H4   H4   H 0 1 N N N 30.054 13.084 10.542 -1.764 0.606  1.684  H4   BTQ 32 
# 
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 
BTQ C11 O11  DOUB N N 1  
BTQ C11 O12  SING N N 2  
BTQ C11 C10  SING N N 3  
BTQ O12 HO2  SING N N 4  
BTQ C10 C9   SING N N 5  
BTQ C10 H101 SING N N 6  
BTQ C10 H102 SING N N 7  
BTQ C9  C8   SING N N 8  
BTQ C9  H91  SING N N 9  
BTQ C9  H92  SING N N 10 
BTQ C8  C7   SING N N 11 
BTQ C8  H81  SING N N 12 
BTQ C8  H82  SING N N 13 
BTQ C7  C2   SING N N 14 
BTQ C7  H71  SING N N 15 
BTQ C7  H72  SING N N 16 
BTQ C2  S1   SING N N 17 
BTQ C2  C4   SING N N 18 
BTQ C2  H2   SING N N 19 
BTQ S1  C6   SING N N 20 
BTQ C6  C5   SING N N 21 
BTQ C6  H61  SING N N 22 
BTQ C6  H62  SING N N 23 
BTQ C5  N1   SING N N 24 
BTQ C5  C4   SING N N 25 
BTQ C5  H5   SING N N 26 
BTQ N1  C3   SING N N 27 
BTQ N1  HN1  SING N N 28 
BTQ C3  O3   DOUB N N 29 
BTQ C3  N2   SING N N 30 
BTQ N2  C4   SING N N 31 
BTQ N2  HN2  SING N N 32 
BTQ C4  H4   SING N N 33 
# 
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 
BTQ SMILES           ACDLabs              10.04 O=C1NC2C(SCC2N1)CCCCC(=O)O                                                                                                     
BTQ InChI            InChI                1.02b InChI=1/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7+,9-/m0/s1/f/h11-13H 
BTQ InChIKey         InChI                1.02b YBJHBAHKTGYVGT-XABCPBBADZ                                                                                                      
BTQ SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]12                                                                                        
BTQ SMILES           CACTVS               3.341 OC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12                                                                                            
BTQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]2[C@@H]([C@H](S1)CCCCC(=O)O)NC(=O)N2                                                                                    
BTQ SMILES           "OpenEye OEToolkits" 1.5.0 C1C2C(C(S1)CCCCC(=O)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 
BTQ "SYSTEMATIC NAME" ACDLabs              10.04 "5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid"            
BTQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid" 
# 
