data_IMI
# 
_chem_comp.id                                    IMI 
_chem_comp.name                                  2-IMINOBIOTIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H17 N3 O2 S" 
_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                        243.326 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IMI 
_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        ? 
_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 
IMI C11  C11  C 0 1 N N N 29.298 14.327 -9.889  0.286  -0.185 5.064  C11  IMI 1  
IMI O11  O11  O 0 1 N N N 28.090 14.107 -9.812  1.476  -0.018 4.933  O11  IMI 2  
IMI O12  O12  O 0 1 N N N 30.010 13.902 -10.789 -0.220 -0.485 6.270  O12  IMI 3  
IMI C10  C10  C 0 1 N N N 29.975 15.214 -8.811  -0.627 -0.055 3.874  C10  IMI 4  
IMI C9   C9   C 0 1 N N N 31.433 14.805 -8.462  0.196  0.289  2.632  C9   IMI 5  
IMI C8   C8   C 0 1 N N N 31.476 13.426 -7.771  -0.731 0.420  1.423  C8   IMI 6  
IMI C7   C7   C 0 1 N N N 32.856 13.218 -7.134  0.093  0.765  0.182  C7   IMI 7  
IMI C2   C2   C 0 1 N N S 32.828 11.921 -6.278  -0.835 0.897  -1.026 C2   IMI 8  
IMI S1   S1   S 0 1 N N N 32.085 12.015 -4.636  -1.637 -0.716 -1.424 S1   IMI 9  
IMI C6   C6   C 0 1 N N N 32.885 10.448 -4.198  -1.804 -0.454 -3.243 C6   IMI 10 
IMI C5   C5   C 0 1 N N R 34.207 10.249 -4.977  -0.566 0.417  -3.541 C5   IMI 11 
IMI N1   N1   N 0 1 N N N 35.321 10.787 -4.146  0.543  -0.449 -3.965 N1   IMI 12 
IMI C3   C3   C 0 1 N N N 35.807 11.883 -4.639  1.602  -0.257 -3.120 C3   IMI 13 
IMI N3   N3   N 0 1 N N N 36.761 12.543 -4.060  2.739  -0.884 -3.235 N3   IMI 14 
IMI N2   N2   N 0 1 N N N 35.234 12.236 -5.760  1.339  0.662  -2.142 N2   IMI 15 
IMI C4   C4   C 0 1 N N S 34.224 11.250 -6.201  -0.031 1.165  -2.317 C4   IMI 16 
IMI HO2  HO2  H 0 1 N N N 30.942 14.071 -10.848 0.366  -0.569 7.035  HO2  IMI 17 
IMI H101 1H10 H 0 0 N N N 29.934 16.287 -9.110  -1.150 -0.999 3.712  H101 IMI 18 
IMI H102 2H10 H 0 0 N N N 29.350 15.248 -7.888  -1.355 0.734  4.058  H102 IMI 19 
IMI H91  1H9  H 0 1 N N N 32.092 14.834 -9.360  0.719  1.232  2.794  H91  IMI 20 
IMI H92  2H9  H 0 1 N N N 31.942 15.585 -7.850  0.924  -0.501 2.448  H92  IMI 21 
IMI H81  1H8  H 0 1 N N N 30.648 13.296 -7.035  -1.253 -0.522 1.262  H81  IMI 22 
IMI H82  2H8  H 0 1 N N N 31.202 12.597 -8.465  -1.458 1.211  1.608  H82  IMI 23 
IMI H71  1H7  H 0 1 N N N 33.675 13.210 -7.889  0.615  1.709  0.343  H71  IMI 24 
IMI H72  2H7  H 0 1 N N N 33.191 14.105 -6.548  0.820  -0.024 -0.002 H72  IMI 25 
IMI H2   H2   H 0 1 N N N 32.116 11.283 -6.852  -1.581 1.675  -0.861 H2   IMI 26 
IMI H61  1H6  H 0 1 N N N 33.043 10.364 -3.097  -1.755 -1.401 -3.781 H61  IMI 27 
IMI H62  2H6  H 0 1 N N N 32.194 9.584  -4.339  -2.725 0.079  -3.479 H62  IMI 28 
IMI H5   H5   H 0 1 N N N 34.299 9.172  -5.252  -0.797 1.136  -4.327 H5   IMI 29 
IMI HN1  HN1  H 0 1 N N N 36.050 10.087 -4.006  0.526  -1.057 -4.720 HN1  IMI 30 
IMI HN3  HN3  H 0 1 N N N 37.585 12.152 -4.515  2.868  -1.527 -3.950 HN3  IMI 31 
IMI HN2  HN2  H 0 1 N N N 35.924 12.409 -6.490  1.957  0.938  -1.447 HN2  IMI 32 
IMI H4   H4   H 0 1 N N N 34.445 10.796 -7.195  -0.011 2.237  -2.513 H4   IMI 33 
# 
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 
IMI C11 O11  DOUB N N 1  
IMI C11 O12  SING N N 2  
IMI C11 C10  SING N N 3  
IMI O12 HO2  SING N N 4  
IMI C10 C9   SING N N 5  
IMI C10 H101 SING N N 6  
IMI C10 H102 SING N N 7  
IMI C9  C8   SING N N 8  
IMI C9  H91  SING N N 9  
IMI C9  H92  SING N N 10 
IMI C8  C7   SING N N 11 
IMI C8  H81  SING N N 12 
IMI C8  H82  SING N N 13 
IMI C7  C2   SING N N 14 
IMI C7  H71  SING N N 15 
IMI C7  H72  SING N N 16 
IMI C2  S1   SING N N 17 
IMI C2  C4   SING N N 18 
IMI C2  H2   SING N N 19 
IMI S1  C6   SING N N 20 
IMI C6  C5   SING N N 21 
IMI C6  H61  SING N N 22 
IMI C6  H62  SING N N 23 
IMI C5  N1   SING N N 24 
IMI C5  C4   SING N N 25 
IMI C5  H5   SING N N 26 
IMI N1  C3   SING N N 27 
IMI N1  HN1  SING N N 28 
IMI C3  N3   DOUB N N 29 
IMI C3  N2   SING N N 30 
IMI N3  HN3  SING N N 31 
IMI N2  C4   SING N N 32 
IMI N2  HN2  SING N N 33 
IMI C4  H4   SING N N 34 
# 
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 
IMI SMILES           ACDLabs              10.04 O=C(O)CCCCC1SCC2NC(=[N@H])NC12                                                                                                  
IMI InChI            InChI                1.02b InChI=1/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7-,9-/m0/s1/f/h11-14H 
IMI InChIKey         InChI                1.02b WWVANQJRLPIHNS-OTMSYGATDK                                                                                                       
IMI SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=N)N[C@H]12                                                                                        
IMI SMILES           CACTVS               3.341 OC(=O)CCCC[CH]1SC[CH]2NC(=N)N[CH]12                                                                                             
IMI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=N)N2                                                                                    
IMI SMILES           "OpenEye OEToolkits" 1.5.0 C1C2C(C(S1)CCCCC(=O)O)NC(=N)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 
IMI "SYSTEMATIC NAME" ACDLabs              10.04 "5-[(2Z,3aS,4S,6aR)-2-iminohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid"         
IMI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-[(3aS,4S,6aR)-2-imino-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid" 
# 
