data_BH7
# 
_chem_comp.id                                    BH7 
_chem_comp.name                                  "E-AMINO BIOTINYL CAPROIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H27 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "6-[5-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-PENTANOYLAMINO]-HEXANOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-04-15 
_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                        357.468 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BH7 
_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        1LCZ 
_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 
BH7 N1   N1  N 0 1 N N N -3.969  35.013 10.589 -0.541 0.810  -7.559 N1   BH7 1  
BH7 C2   C2  C 0 1 N N R -4.909  33.988 10.018 0.551  -0.129 -7.263 C2   BH7 2  
BH7 C3   C3  C 0 1 N N S -6.133  34.080 10.934 0.003  -0.989 -6.119 C3   BH7 3  
BH7 N4   N4  N 0 1 N N N -5.770  35.131 11.901 -1.344 -0.450 -5.882 N4   BH7 4  
BH7 C5   C5  C 0 1 N N N -4.517  35.664 11.687 -1.568 0.558  -6.735 C5   BH7 5  
BH7 C6   C6  C 0 1 N N N -4.373  32.545 10.001 1.816  0.671  -6.886 C6   BH7 6  
BH7 S7   S7  S 0 1 N N N -4.877  31.833 11.608 1.669  0.740  -5.048 S7   BH7 7  
BH7 C8   C8  C 0 1 N N S -6.470  32.676 11.601 0.825  -0.883 -4.817 C8   BH7 8  
BH7 O9   O9  O 0 1 N N N -4.011  36.526 12.341 -2.608 1.188  -6.760 O9   BH7 9  
BH7 C10  C10 C 0 1 N N N -7.156  32.758 12.968 -0.089 -0.857 -3.591 C10  BH7 10 
BH7 C11  C11 C 0 1 N N N -7.456  31.359 13.482 0.754  -0.670 -2.328 C11  BH7 11 
BH7 C12  C12 C 0 1 N N N -8.698  31.337 14.349 -0.160 -0.644 -1.102 C12  BH7 12 
BH7 C13  C13 C 0 1 N N N -9.030  29.912 14.839 0.683  -0.457 0.159  C13  BH7 13 
BH7 C14  C14 C 0 1 N N N -10.114 29.177 14.045 -0.217 -0.431 1.367  C14  BH7 14 
BH7 O15  O15 O 0 1 N N N -10.047 27.983 13.851 -1.417 -0.551 1.231  O15  BH7 15 
BH7 N16  N16 N 0 1 N N N -11.169 29.978 13.579 0.308  -0.275 2.597  N16  BH7 16 
BH7 C17  C17 C 0 1 N N N -12.373 29.489 12.780 -0.567 -0.250 3.771  C17  BH7 17 
BH7 C18  C18 C 0 1 N N N -12.301 29.744 11.238 0.276  -0.063 5.034  C18  BH7 18 
BH7 C19  C19 C 0 1 N N N -13.321 28.883 10.395 -0.638 -0.037 6.260  C19  BH7 19 
BH7 C20  C20 C 0 1 N N N -13.566 27.418 10.942 0.205  0.149  7.522  C20  BH7 20 
BH7 C21  C21 C 0 1 N N N -12.413 26.436 10.591 -0.709 0.175  8.748  C21  BH7 21 
BH7 C22  C22 C 0 1 N N N -12.642 25.011 11.125 0.122  0.360  9.991  C22  BH7 22 
BH7 O23  O23 O 0 1 N N N -13.185 24.054 10.557 -0.471 0.413  11.194 O23  BH7 23 
BH7 O24  O24 O 0 1 N N N -12.152 24.886 12.398 1.323  0.460  9.906  O24  BH7 24 
BH7 HN1  HN1 H 0 1 N N N -3.668  35.678 9.876  -0.522 1.500  -8.240 HN1  BH7 25 
BH7 H21A 1H2 H 0 0 N N N -5.103  34.206 8.942  0.750  -0.756 -8.132 H21A BH7 26 
BH7 H31  1H3 H 0 1 N N N -7.074  34.339 10.395 -0.060 -2.031 -6.432 H31  BH7 27 
BH7 HN4  HN4 H 0 1 N N N -6.349  35.468 12.670 -1.970 -0.773 -5.215 HN4  BH7 28 
BH7 H61  1H6 H 0 1 N N N -3.279  32.472 9.798  1.790  1.671  -7.319 H61  BH7 29 
BH7 H62  2H6 H 0 1 N N N -4.707  31.950 9.119  2.719  0.140  -7.187 H62  BH7 30 
BH7 H81  1H8 H 0 1 N N N -7.246  32.115 11.030 1.550  -1.694 -4.744 H81  BH7 31 
BH7 H10  H10 H 0 1 N N N -8.068  33.398 12.941 -0.636 -1.798 -3.526 H10  BH7 32 
BH7 H11  H11 H 0 1 N N N -6.562  33.354 13.699 -0.795 -0.032 -3.682 H11  BH7 33 
BH7 H12  H12 H 0 1 N N N -6.579  30.925 14.016 1.301  0.269  -2.393 H12  BH7 34 
BH7 H13  H13 H 0 1 N N N -7.530  30.625 12.646 1.460  -1.496 -2.237 H13  BH7 35 
BH7 H14  H14 H 0 1 N N N -9.567  31.799 13.825 -0.707 -1.584 -1.037 H14  BH7 36 
BH7 H15  H15 H 0 1 N N N -8.610  32.049 15.202 -0.866 0.181  -1.193 H15  BH7 37 
BH7 H16  H16 H 0 1 N N N -9.298  29.933 15.921 1.230  0.483  0.094  H16  BH7 38 
BH7 H17  H17 H 0 1 N N N -8.101  29.296 14.878 1.389  -1.282 0.250  H17  BH7 39 
BH7 H18  H18 H 0 1 N N N -11.056 30.960 13.832 1.268  -0.179 2.706  H18  BH7 40 
BH7 H19  H19 H 0 1 N N N -13.311 29.924 13.197 -1.114 -1.191 3.836  H19  BH7 41 
BH7 H20  H20 H 0 1 N N N -12.552 28.407 12.981 -1.273 0.575  3.680  H20  BH7 42 
BH7 H21  H21 H 0 1 N N N -11.261 29.594 10.865 0.824  0.877  4.969  H21  BH7 43 
BH7 H22  H22 H 0 1 N N N -12.427 30.829 11.015 0.982  -0.889 5.125  H22  BH7 44 
BH7 H23  H23 H 0 1 N N N -13.005 28.848 9.326  -1.185 -0.977 6.325  H23  BH7 45 
BH7 H24  H24 H 0 1 N N N -14.291 29.424 10.293 -1.344 0.788  6.169  H24  BH7 46 
BH7 H25  H25 H 0 1 N N N -14.547 27.021 10.591 0.753  1.090  7.457  H25  BH7 47 
BH7 H26  H26 H 0 1 N N N -13.757 27.431 12.040 0.911  -0.675 7.613  H26  BH7 48 
BH7 H27  H27 H 0 1 N N N -11.432 26.836 10.939 -1.256 -0.764 8.813  H27  BH7 49 
BH7 H28  H28 H 0 1 N N N -12.226 26.422 9.492  -1.415 1.001  8.657  H28  BH7 50 
BH7 H29  H29 H 0 1 N N N -13.326 23.174 10.887 0.061  0.531  11.992 H29  BH7 51 
# 
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 
BH7 N1  C2   SING N N 1  
BH7 N1  C5   SING N N 2  
BH7 N1  HN1  SING N N 3  
BH7 C2  C3   SING N N 4  
BH7 C2  C6   SING N N 5  
BH7 C2  H21A SING N N 6  
BH7 C3  N4   SING N N 7  
BH7 C3  C8   SING N N 8  
BH7 C3  H31  SING N N 9  
BH7 N4  C5   SING N N 10 
BH7 N4  HN4  SING N N 11 
BH7 C5  O9   DOUB N N 12 
BH7 C6  S7   SING N N 13 
BH7 C6  H61  SING N N 14 
BH7 C6  H62  SING N N 15 
BH7 S7  C8   SING N N 16 
BH7 C8  C10  SING N N 17 
BH7 C8  H81  SING N N 18 
BH7 C10 C11  SING N N 19 
BH7 C10 H10  SING N N 20 
BH7 C10 H11  SING N N 21 
BH7 C11 C12  SING N N 22 
BH7 C11 H12  SING N N 23 
BH7 C11 H13  SING N N 24 
BH7 C12 C13  SING N N 25 
BH7 C12 H14  SING N N 26 
BH7 C12 H15  SING N N 27 
BH7 C13 C14  SING N N 28 
BH7 C13 H16  SING N N 29 
BH7 C13 H17  SING N N 30 
BH7 C14 O15  DOUB N N 31 
BH7 C14 N16  SING N N 32 
BH7 N16 C17  SING N N 33 
BH7 N16 H18  SING N N 34 
BH7 C17 C18  SING N N 35 
BH7 C17 H19  SING N N 36 
BH7 C17 H20  SING N N 37 
BH7 C18 C19  SING N N 38 
BH7 C18 H21  SING N N 39 
BH7 C18 H22  SING N N 40 
BH7 C19 C20  SING N N 41 
BH7 C19 H23  SING N N 42 
BH7 C19 H24  SING N N 43 
BH7 C20 C21  SING N N 44 
BH7 C20 H25  SING N N 45 
BH7 C20 H26  SING N N 46 
BH7 C21 C22  SING N N 47 
BH7 C21 H27  SING N N 48 
BH7 C21 H28  SING N N 49 
BH7 C22 O23  SING N N 50 
BH7 C22 O24  DOUB N N 51 
BH7 O23 H29  SING N N 52 
# 
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 
BH7 SMILES           ACDLabs              10.04 O=C1NC2C(SCC2N1)CCCCC(=O)NCCCCCC(=O)O                                                                                                                                       
BH7 InChI            InChI                1.02b InChI=1/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12-,15-/m0/s1/f/h17-19,21H 
BH7 InChIKey         InChI                1.02b CMUGHZFPFWNUQT-BTWZXFNVDG                                                                                                                                                   
BH7 SMILES_CANONICAL CACTVS               3.341 OC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12                                                                                                                         
BH7 SMILES           CACTVS               3.341 OC(=O)CCCCCNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12                                                                                                                              
BH7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)O)NC(=O)N2                                                                                                                     
BH7 SMILES           "OpenEye OEToolkits" 1.5.0 C1C2C(C(S1)CCCCC(=O)NCCCCCC(=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 
BH7 "SYSTEMATIC NAME" ACDLabs              10.04 "6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoic acid"          
BH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[4,3-d]imidazol-4-yl]pentanoylamino]hexanoic acid" 
# 
