data_BI7
# 
_chem_comp.id                                    BI7 
_chem_comp.name                                  3-[(3AS,4R,8AS,8BR)-4-[5-(5-CHLORO-2-THIENYL)ISOXAZOL-3-YL]-1,3-DIOXOOCTAHYDROPYRROLO[3,4-A]PYRROLIZIN-2(3H)-YL]-N,N,N-TRIMETHYLPROPAN-1-AMINIUM 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C22 H28 Cl N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-28 
_chem_comp.pdbx_modified_date                    2009-01-09 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        464.001 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BI7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2JKH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
BI7 O13  O13  O  0 1 N N N -3.379 10.146 22.338 -3.379 10.146 22.338 O13  BI7 1  
BI7 C6   C6   C  0 1 N N N -3.941 11.158 21.918 -3.941 11.158 21.918 C6   BI7 2  
BI7 N12  N12  N  0 1 N N N -4.991 11.085 21.036 -4.991 11.085 21.036 N12  BI7 3  
BI7 C19  C19  C  0 1 N N N -5.880 9.909  21.148 -5.880 9.909  21.148 C19  BI7 4  
BI7 C21  C21  C  0 1 N N N -5.561 9.170  19.854 -5.561 9.170  19.854 C21  BI7 5  
BI7 C23  C23  C  0 1 N N N -6.326 7.875  19.654 -6.326 7.875  19.654 C23  BI7 6  
BI7 N29  N29  N  0 1 N N N -6.051 7.199  18.370 -6.051 7.199  18.370 N29  BI7 7  
BI7 C30  C30  C  0 1 N N N -4.637 6.854  18.201 -4.637 6.854  18.201 C30  BI7 8  
BI7 C31  C31  C  0 1 N N N -6.791 5.939  18.393 -6.791 5.939  18.393 C31  BI7 9  
BI7 C32  C32  C  0 1 N N N -6.519 7.992  17.212 -6.519 7.992  17.212 C32  BI7 10 
BI7 C2   C2   C  0 1 N N S -3.544 12.584 22.220 -3.544 12.584 22.220 C2   BI7 11 
BI7 C1   C1   C  0 1 N N R -3.379 12.984 23.688 -3.379 12.984 23.688 C1   BI7 12 
BI7 N3   N3   N  0 1 N N N -4.717 13.372 24.164 -4.717 13.372 24.164 N3   BI7 13 
BI7 C8   C8   C  0 1 N N N -4.637 14.412 25.204 -4.637 14.412 25.204 C8   BI7 14 
BI7 C15  C15  C  0 1 N N N -4.710 15.765 24.500 -4.710 15.765 24.500 C15  BI7 15 
BI7 C14  C14  C  0 1 N N N -5.138 15.487 23.062 -5.138 15.487 23.062 C14  BI7 16 
BI7 C7   C7   C  0 1 N N S -5.372 13.977 22.979 -5.372 13.977 22.979 C7   BI7 17 
BI7 C5   C5   C  0 1 N N R -4.743 13.381 21.734 -4.743 13.381 21.734 C5   BI7 18 
BI7 C11  C11  C  0 1 N N N -5.591 12.329 21.082 -5.591 12.329 21.082 C11  BI7 19 
BI7 O18  O18  O  0 1 N N N -6.697 12.532 20.591 -6.697 12.532 20.591 O18  BI7 20 
BI7 C4   C4   C  0 1 Y N N -2.526 12.030 24.449 -2.526 12.030 24.449 C4   BI7 21 
BI7 C16  C16  C  0 1 Y N N -3.064 11.118 25.385 -3.064 11.118 25.385 C16  BI7 22 
BI7 N9   N9   N  0 1 Y N N -1.185 11.912 24.296 -1.185 11.912 24.296 N9   BI7 23 
BI7 O10  O10  O  0 1 Y N N -0.819 10.870 25.195 -0.819 10.870 25.195 O10  BI7 24 
BI7 C17  C17  C  0 1 Y N N -1.919 10.462 25.860 -1.919 10.462 25.860 C17  BI7 25 
BI7 C20  C20  C  0 1 Y N N -1.873 9.376  26.728 -1.873 9.376  26.728 C20  BI7 26 
BI7 C22  C22  C  0 1 Y N N -2.763 9.054  27.745 -2.763 9.054  27.745 C22  BI7 27 
BI7 C24  C24  C  0 1 Y N N -2.411 7.837  28.330 -2.411 7.837  28.330 C24  BI7 28 
BI7 S1   S1   S  0 1 Y N N -0.575 8.264  26.420 -0.575 8.264  26.420 S1   BI7 29 
BI7 C25  C25  C  0 1 Y N N -1.289 7.339  27.683 -1.289 7.339  27.683 C25  BI7 30 
BI7 CL1  CL1  CL 0 0 N N N -0.495 5.774  28.107 -0.495 5.774  28.107 CL1  BI7 31 
BI7 H2   H2   H  0 1 N N N -2.558 12.749 21.761 -2.558 12.749 21.761 H2   BI7 32 
BI7 H191 H191 H  0 0 N N N -5.661 9.303  22.040 -5.661 9.303  22.040 H191 BI7 33 
BI7 H192 H192 H  0 0 N N N -6.944 10.162 21.268 -6.944 10.162 21.268 H192 BI7 34 
BI7 H211 H211 H  0 0 N N N -5.810 9.839  19.017 -5.810 9.839  19.017 H211 BI7 35 
BI7 H212 H212 H  0 0 N N N -4.496 8.899  19.904 -4.496 8.899  19.904 H212 BI7 36 
BI7 H231 H231 H  0 0 N N N -6.044 7.187  20.465 -6.044 7.187  20.465 H231 BI7 37 
BI7 H232 H232 H  0 0 N N N -7.395 8.134  19.654 -7.395 8.134  19.654 H232 BI7 38 
BI7 H301 H301 H  0 0 N N N -4.406 6.768  17.129 -4.406 6.767  17.129 H301 BI7 39 
BI7 H302 H302 H  0 0 N N N -4.012 7.641  18.649 -4.012 7.641  18.649 H302 BI7 40 
BI7 H303 H303 H  0 0 N N N -4.432 5.895  18.699 -4.432 5.895  18.699 H303 BI7 41 
BI7 H311 H311 H  0 0 N N N -6.977 5.603  17.362 -6.977 5.603  17.362 H311 BI7 42 
BI7 H312 H312 H  0 0 N N N -6.202 5.178  18.926 -6.202 5.178  18.926 H312 BI7 43 
BI7 H313 H313 H  0 0 N N N -7.751 6.087  18.909 -7.751 6.087  18.909 H313 BI7 44 
BI7 H321 H321 H  0 0 N N N -6.635 9.044  17.510 -6.635 9.044  17.510 H321 BI7 45 
BI7 H322 H322 H  0 0 N N N -5.783 7.921  16.398 -5.783 7.921  16.398 H322 BI7 46 
BI7 H323 H323 H  0 0 N N N -7.487 7.600  16.867 -7.487 7.600  16.867 H323 BI7 47 
BI7 H1   H1   H  0 1 N N N -2.759 13.876 23.862 -2.759 13.876 23.862 H1   BI7 48 
BI7 H5   H5   H  0 1 N N N -4.554 14.208 21.033 -4.554 14.208 21.033 H5   BI7 49 
BI7 H81C H81C H  0 0 N N N -5.472 14.307 25.912 -5.472 14.307 25.912 H81C BI7 50 
BI7 H82C H82C H  0 0 N N N -3.700 14.321 25.773 -3.700 14.321 25.773 H82C BI7 51 
BI7 H7   H7   H  0 1 N N N -6.453 13.778 22.944 -6.453 13.778 22.944 H7   BI7 52 
BI7 H151 H151 H  0 0 N N N -5.441 16.418 24.999 -5.441 16.418 24.999 H151 BI7 53 
BI7 H152 H152 H  0 0 N N N -3.738 16.279 24.530 -3.738 16.279 24.530 H152 BI7 54 
BI7 H141 H141 H  0 0 N N N -6.059 16.037 22.817 -6.059 16.037 22.817 H141 BI7 55 
BI7 H142 H142 H  0 0 N N N -4.373 15.816 22.344 -4.373 15.816 22.344 H142 BI7 56 
BI7 H16  H16  H  0 1 N N N -4.096 10.965 25.664 -4.096 10.965 25.664 H16  BI7 57 
BI7 H22  H22  H  0 1 N N N -3.607 9.659  28.041 -3.607 9.659  28.041 H22  BI7 58 
BI7 H24  H24  H  0 1 N N N -2.927 7.361  29.151 -2.927 7.361  29.151 H24  BI7 59 
# 
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 
BI7 O13 C6   DOUB N N 1  
BI7 C6  N12  SING N N 2  
BI7 C6  C2   SING N N 3  
BI7 N12 C19  SING N N 4  
BI7 N12 C11  SING N N 5  
BI7 C19 C21  SING N N 6  
BI7 C21 C23  SING N N 7  
BI7 C23 N29  SING N N 8  
BI7 N29 C30  SING N N 9  
BI7 N29 C31  SING N N 10 
BI7 N29 C32  SING N N 11 
BI7 C2  C1   SING N N 12 
BI7 C2  C5   SING N N 13 
BI7 C1  N3   SING N N 14 
BI7 C1  C4   SING N N 15 
BI7 N3  C8   SING N N 16 
BI7 N3  C7   SING N N 17 
BI7 C8  C15  SING N N 18 
BI7 C15 C14  SING N N 19 
BI7 C14 C7   SING N N 20 
BI7 C7  C5   SING N N 21 
BI7 C5  C11  SING N N 22 
BI7 C11 O18  DOUB N N 23 
BI7 C4  C16  SING N N 24 
BI7 C4  N9   DOUB N N 25 
BI7 C16 C17  DOUB N N 26 
BI7 N9  O10  SING N N 27 
BI7 O10 C17  SING N N 28 
BI7 C17 C20  SING N N 29 
BI7 C20 C22  DOUB N N 30 
BI7 C20 S1   SING N N 31 
BI7 C22 C24  SING N N 32 
BI7 C24 C25  DOUB N N 33 
BI7 S1  C25  SING N N 34 
BI7 C25 CL1  SING N N 35 
BI7 C2  H2   SING N N 36 
BI7 C19 H191 SING N N 37 
BI7 C19 H192 SING N N 38 
BI7 C21 H211 SING N N 39 
BI7 C21 H212 SING N N 40 
BI7 C23 H231 SING N N 41 
BI7 C23 H232 SING N N 42 
BI7 C30 H301 SING N N 43 
BI7 C30 H302 SING N N 44 
BI7 C30 H303 SING N N 45 
BI7 C31 H311 SING N N 46 
BI7 C31 H312 SING N N 47 
BI7 C31 H313 SING N N 48 
BI7 C32 H321 SING Y N 49 
BI7 C32 H322 SING Y N 50 
BI7 C32 H323 SING Y N 51 
BI7 C1  H1   SING N N 52 
BI7 C5  H5   SING Y N 53 
BI7 C8  H81C SING Y N 54 
BI7 C8  H82C SING N N 55 
BI7 C7  H7   SING Y N 56 
BI7 C15 H151 SING Y N 57 
BI7 C15 H152 SING Y N 58 
BI7 C14 H141 SING N N 59 
BI7 C14 H142 SING Y N 60 
BI7 C16 H16  SING N N 61 
BI7 C22 H22  SING Y N 62 
BI7 C24 H24  SING N N 63 
# 
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 
BI7 InChI            InChI                1.02b InChI=1/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)18-14-6-4-9-25(14)20(19(18)22(26)29)13-12-15(30-24-13)16-7-8-17(23)31-16/h7-8,12,14,18-20H,4-6,9-11H2,1-3H3/t14-,18-,19-,20-/m0/s1 
BI7 InChIKey         InChI                1.02b ZUHLDLZFKAIEJO-DSYPUSFNBC                                                                                                                                                           
BI7 SMILES_CANONICAL CACTVS               3.341 C[N](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4cc(on4)c5sc(Cl)cc5                                                                                                         
BI7 SMILES           CACTVS               3.341 C[N](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4cc(on4)c5sc(Cl)cc5                                                                                                              
BI7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[N](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCC[N@@]3[C@H]([C@H]2C1=O)c4cc(on4)c5ccc(s5)Cl                                                                                                     
BI7 SMILES           "OpenEye OEToolkits" 1.5.0 C[N](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O)c4cc(on4)c5ccc(s5)Cl                                                                                                                          
# 
