data_SNR
# 
_chem_comp.id                                    SNR 
_chem_comp.name                                  NORBIOTIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "4-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-BUTYRIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-04-10 
_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                        230.284 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SNR 
_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        1LCV 
_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 
SNR C1  C1  C 0 1 N N N -4.471  35.901 11.743 -1.380 0.298  -2.867 C1  SNR 1  
SNR N2  N2  N 0 1 N N N -3.974  35.337 10.647 -0.234 0.419  -3.550 N2  SNR 2  
SNR C3  C3  C 0 1 N N R -4.879  34.312 10.152 0.765  -0.492 -2.972 C3  SNR 3  
SNR C4  C4  C 0 1 N N S -6.058  34.337 11.146 0.021  -1.183 -1.825 C4  SNR 4  
SNR N5  N5  N 0 1 N N N -5.659  35.377 12.084 -1.325 -0.591 -1.867 N5  SNR 5  
SNR C6  C6  C 0 1 N N S -6.242  32.872 11.717 0.644  -0.920 -0.436 C6  SNR 6  
SNR S7  S7  S 0 1 N N N -4.536  32.245 11.757 1.575  0.642  -0.743 S7  SNR 7  
SNR C8  C8  C 0 1 N N N -4.122  32.940 10.124 1.991  0.326  -2.513 C8  SNR 8  
SNR O11 O11 O 0 1 N N N -3.909  36.794 12.360 -2.380 0.939  -3.131 O11 SNR 9  
SNR C12 C12 C 0 1 N N N -7.051  32.738 13.049 -0.441 -0.714 0.621  C12 SNR 10 
SNR C13 C13 C 0 1 N N N -7.867  31.463 13.163 0.212  -0.377 1.963  C13 SNR 11 
SNR C14 C14 C 0 1 N N N -8.649  31.329 14.455 -0.872 -0.171 3.021  C14 SNR 12 
SNR C15 C15 C 0 1 N N N -9.393  30.024 14.400 -0.229 0.161  4.343  C15 SNR 13 
SNR O16 O16 O 0 1 N N N -8.803  28.983 14.629 -0.992 0.384  5.424  O16 SNR 14 
SNR O17 O17 O 0 1 N N N -10.704 29.986 14.073 0.974  0.226  4.429  O17 SNR 15 
SNR HN2 HN2 H 0 1 N N N -3.034  34.973 10.800 -0.086 1.012  -4.303 HN2 SNR 16 
SNR H3  H3  H 0 1 N N N -5.246  34.478 9.112  1.067  -1.233 -3.713 H3  SNR 17 
SNR H4  H4  H 0 1 N N N -7.070  34.587 10.751 -0.035 -2.256 -2.007 H4  SNR 18 
SNR HN5 HN5 H 0 1 N N N -6.165  35.708 12.905 -2.055 -0.811 -1.267 HN5 SNR 19 
SNR H6  H6  H 0 1 N N N -6.913  32.254 11.076 1.318  -1.728 -0.151 H6  SNR 20 
SNR H81 H81 H 0 1 N N N -3.031  33.007 9.902  2.068  1.260  -3.070 H81 SNR 21 
SNR H82 H82 H 0 1 N N N -4.366  32.284 9.256  2.907  -0.256 -2.602 H82 SNR 22 
SNR H11 1H1 H 0 1 N N N -7.702  33.631 13.200 -1.028 -1.627 0.722  H11 SNR 23 
SNR H21 1H2 H 0 1 N N N -6.373  32.845 13.928 -1.093 0.104  0.318  H21 SNR 24 
SNR H12 2H1 H 0 1 N N N -7.216  30.571 13.009 0.799  0.535  1.862  H12 SNR 25 
SNR H22 2H2 H 0 1 N N N -8.547  31.358 12.286 0.864  -1.196 2.266  H22 SNR 26 
SNR H13 3H1 H 0 1 N N N -9.315  32.201 14.652 -1.459 -1.084 3.123  H13 SNR 27 
SNR H23 3H2 H 0 1 N N N -8.009  31.426 15.363 -1.524 0.648  2.719  H23 SNR 28 
SNR H16 H16 H 0 1 N N N -9.273  28.158 14.594 -0.579 0.597  6.272  H16 SNR 29 
# 
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 
SNR C1  N2  SING N N 1  
SNR C1  N5  SING N N 2  
SNR C1  O11 DOUB N N 3  
SNR N2  C3  SING N N 4  
SNR N2  HN2 SING N N 5  
SNR C3  C4  SING N N 6  
SNR C3  C8  SING N N 7  
SNR C3  H3  SING N N 8  
SNR C4  N5  SING N N 9  
SNR C4  C6  SING N N 10 
SNR C4  H4  SING N N 11 
SNR N5  HN5 SING N N 12 
SNR C6  S7  SING N N 13 
SNR C6  C12 SING N N 14 
SNR C6  H6  SING N N 15 
SNR S7  C8  SING N N 16 
SNR C8  H81 SING N N 17 
SNR C8  H82 SING N N 18 
SNR C12 C13 SING N N 19 
SNR C12 H11 SING N N 20 
SNR C12 H21 SING N N 21 
SNR C13 C14 SING N N 22 
SNR C13 H12 SING N N 23 
SNR C13 H22 SING N N 24 
SNR C14 C15 SING N N 25 
SNR C14 H13 SING N N 26 
SNR C14 H23 SING N N 27 
SNR C15 O16 SING N N 28 
SNR C15 O17 DOUB N N 29 
SNR O16 H16 SING N N 30 
# 
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 
SNR SMILES           ACDLabs              10.04 O=C1NC2C(SCC2N1)CCCC(=O)O                                                                                                  
SNR InChI            InChI                1.02b InChI=1/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1/f/h10-12H 
SNR InChIKey         InChI                1.02b AINAXQHKYSZESH-BYZBMQBJDO                                                                                                  
SNR SMILES_CANONICAL CACTVS               3.341 OC(=O)CCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12                                                                                    
SNR SMILES           CACTVS               3.341 OC(=O)CCC[CH]1SC[CH]2NC(=O)N[CH]12                                                                                         
SNR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]2[C@@H]([C@@H](S1)CCCC(=O)O)NC(=O)N2                                                                                
SNR SMILES           "OpenEye OEToolkits" 1.5.0 C1C2C(C(S1)CCCC(=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 
SNR "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoic acid"            
SNR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoic acid" 
# 
