data_784
# 
_chem_comp.id                                    784 
_chem_comp.name                                  "[AMINO (4-{(3AS,4R,8AS,8BR)-1,3-DIOXO-2- [3-(TRIMETHYLAMMONIO) PROPYL]DECAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL}PHENYL) METHYLENE]AMMONIUM" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H32 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2005-04-12 
_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                        398.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     784 
_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        2BOK 
_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 
784 O18  O18  O 0 1 N N N -5.095  11.634 18.956 2.010  2.788  -1.038 O18  784 1  
784 C11  C11  C 0 1 N N N -4.706  11.286 20.056 1.237  2.168  -0.340 C11  784 2  
784 N12  N12  N 0 1 N N N -5.570  10.960 21.134 1.229  0.838  -0.187 N12  784 3  
784 C19  C19  C 0 1 N N N -6.919  10.425 20.789 2.181  -0.043 -0.867 C19  784 4  
784 C21  C21  C 0 1 N N N -6.961  9.071  20.069 3.422  -0.227 0.009  C21  784 5  
784 C23  C23  C 0 1 N N N -8.244  8.332  20.442 4.416  -1.148 -0.701 C23  784 6  
784 N29  N29  N 1 1 N N N -8.636  7.199  19.576 5.607  -1.325 0.140  N29  784 7  
784 C32  C32  C 0 1 N N N -8.576  7.531  18.144 5.216  -1.924 1.423  C32  784 8  
784 C31  C31  C 0 1 N N N -10.029 6.868  19.903 6.235  -0.019 0.381  C31  784 9  
784 C30  C30  C 0 1 N N N -7.795  6.018  19.816 6.562  -2.209 -0.542 C30  784 10 
784 C5   C5   C 0 1 N N R -3.256  11.179 20.406 0.132  2.775  0.494  C5   784 11 
784 C2   C2   C 0 1 N N S -3.254  10.216 21.582 -0.526 1.543  1.170  C2   784 12 
784 C6   C6   C 0 1 N N N -4.724  10.128 21.919 0.277  0.380  0.634  C6   784 13 
784 O13  O13  O 0 1 N N N -5.179  9.422  22.791 0.081  -0.788 0.897  O13  784 14 
784 C7   C7   C 0 1 N N S -2.799  12.527 20.947 -0.945 3.362  -0.440 C7   784 15 
784 C14  C14  C 0 1 N N N -1.513  13.057 20.309 -1.786 4.379  0.356  C14  784 16 
784 C15  C15  C 0 1 N N N -0.651  13.558 21.460 -3.256 4.030  0.053  C15  784 17 
784 C8   C8   C 0 1 N N N -1.359  13.140 22.750 -3.194 2.845  -0.932 C8   784 18 
784 N3   N3   N 0 1 N N N -2.568  12.363 22.402 -1.862 2.218  -0.724 N3   784 19 
784 C1   C1   C 0 1 N N R -2.362  10.912 22.625 -1.948 1.503  0.570  C1   784 20 
784 C4   C4   C 0 1 Y N N -2.520  10.452 24.038 -2.389 0.078  0.353  C4   784 21 
784 C10  C10  C 0 1 Y N N -3.408  11.059 24.936 -3.261 -0.517 1.247  C10  784 22 
784 C17  C17  C 0 1 Y N N -3.522  10.595 26.250 -3.667 -1.821 1.054  C17  784 23 
784 C20  C20  C 0 1 Y N N -2.743  9.513  26.680 -3.198 -2.539 -0.045 C20  784 24 
784 C22  C22  C 0 1 N N N -2.886  9.010  28.088 -3.631 -3.940 -0.258 C22  784 25 
784 N25  N25  N 0 1 N N N -2.312  7.949  28.507 -4.451 -4.503 0.582  N25  784 26 
784 N24  N24  N 0 1 N N N -3.676  9.691  28.902 -3.165 -4.647 -1.345 N24  784 27 
784 C16  C16  C 0 1 Y N N -1.858  8.905  25.783 -2.319 -1.934 -0.943 C16  784 28 
784 C9   C9   C 0 1 Y N N -1.738  9.376  24.474 -1.924 -0.627 -0.742 C9   784 29 
784 H191 1H19 H 0 0 N N N -7.480  11.182 20.194 2.472  0.401  -1.819 H191 784 30 
784 H192 2H19 H 0 0 N N N -7.549  10.379 21.708 1.715  -1.012 -1.045 H192 784 31 
784 H211 1H21 H 0 0 N N N -6.050  8.460  20.269 3.131  -0.672 0.961  H211 784 32 
784 H212 2H21 H 0 0 N N N -6.843  9.178  18.965 3.888  0.742  0.188  H212 784 33 
784 H231 1H23 H 0 0 N N N -9.087  9.059  20.511 4.706  -0.704 -1.653 H231 784 34 
784 H232 2H23 H 0 0 N N N -8.183  7.989  21.501 3.950  -2.117 -0.879 H232 784 35 
784 H321 1H32 H 0 0 N N N -8.872  6.677  17.491 4.507  -1.268 1.930  H321 784 36 
784 H322 2H32 H 0 0 N N N -7.568  7.917  17.865 4.750  -2.893 1.245  H322 784 37 
784 H323 3H32 H 0 0 N N N -9.186  8.437  17.918 6.099  -2.055 2.048  H323 784 38 
784 H311 1H31 H 0 0 N N N -10.325 6.014  19.250 7.119  -0.150 1.005  H311 784 39 
784 H312 2H31 H 0 0 N N N -10.717 7.741  19.819 6.525  0.426  -0.571 H312 784 40 
784 H313 3H31 H 0 0 N N N -10.187 6.665  20.988 5.527  0.637  0.887  H313 784 41 
784 H301 1H30 H 0 0 N N N -8.090  5.164  19.163 6.096  -3.178 -0.720 H301 784 42 
784 H302 2H30 H 0 0 N N N -7.798  5.728  20.893 6.852  -1.764 -1.494 H302 784 43 
784 H303 3H30 H 0 0 N N N -6.712  6.260  19.705 7.445  -2.340 0.083  H303 784 44 
784 H5   H5   H 0 1 N N N -2.632  10.821 19.554 0.502  3.504  1.215  H5   784 45 
784 H2   H2   H 0 1 N N N -2.842  9.221  21.293 -0.532 1.599  2.259  H2   784 46 
784 H7   H7   H 0 1 N N N -3.613  13.273 20.792 -0.520 3.792  -1.347 H7   784 47 
784 H141 1H14 H 0 0 N N N -1.691  13.824 19.519 -1.587 4.279  1.423  H141 784 48 
784 H142 2H14 H 0 0 N N N -0.998  12.311 19.659 -1.564 5.393  0.024  H142 784 49 
784 H151 1H15 H 0 0 N N N -0.438  14.651 21.408 -3.771 3.735  0.968  H151 784 50 
784 H152 2H15 H 0 0 N N N 0.406   13.208 21.404 -3.759 4.879  -0.408 H152 784 51 
784 H8C1 1H8C H 0 0 N N N -0.685  12.589 23.446 -3.989 2.132  -0.715 H8C1 784 52 
784 H8C2 2H8C H 0 0 N N N -1.587  14.009 23.411 -3.277 3.203  -1.958 H8C2 784 53 
784 H1   H1   H 0 1 N N N -1.307  10.693 22.337 -2.639 2.015  1.241  H1   784 54 
784 H10  H10  H 0 1 N N N -4.023  11.912 24.603 -3.623 0.040  2.099  H10  784 55 
784 H17  H17  H 0 1 N N N -4.225  11.081 26.948 -4.348 -2.285 1.753  H17  784 56 
784 H25  H25  H 0 1 N N N -2.817  7.128  28.172 -4.734 -5.420 0.443  H25  784 57 
784 H241 1H24 H 0 0 N N N -3.773  9.349  29.858 -2.554 -4.227 -1.971 H241 784 58 
784 H242 2H24 H 0 0 N N N -4.135  10.538 28.567 -3.448 -5.564 -1.485 H242 784 59 
784 H16  H16  H 0 1 N N N -1.250  8.046  26.113 -1.953 -2.485 -1.796 H16  784 60 
784 H9   H9   H 0 1 N N N -1.025  8.899  23.781 -1.244 -0.157 -1.437 H9   784 61 
# 
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 
784 O18 C11  DOUB N N 1  
784 C11 N12  SING N N 2  
784 C11 C5   SING N N 3  
784 N12 C19  SING N N 4  
784 N12 C6   SING N N 5  
784 C19 C21  SING N N 6  
784 C19 H191 SING N N 7  
784 C19 H192 SING N N 8  
784 C21 C23  SING N N 9  
784 C21 H211 SING N N 10 
784 C21 H212 SING N N 11 
784 C23 N29  SING N N 12 
784 C23 H231 SING N N 13 
784 C23 H232 SING N N 14 
784 N29 C32  SING N N 15 
784 N29 C31  SING N N 16 
784 N29 C30  SING N N 17 
784 C32 H321 SING N N 18 
784 C32 H322 SING N N 19 
784 C32 H323 SING N N 20 
784 C31 H311 SING N N 21 
784 C31 H312 SING N N 22 
784 C31 H313 SING N N 23 
784 C30 H301 SING N N 24 
784 C30 H302 SING N N 25 
784 C30 H303 SING N N 26 
784 C5  C2   SING N N 27 
784 C5  C7   SING N N 28 
784 C5  H5   SING N N 29 
784 C2  C6   SING N N 30 
784 C2  C1   SING N N 31 
784 C2  H2   SING N N 32 
784 C6  O13  DOUB N N 33 
784 C7  C14  SING N N 34 
784 C7  N3   SING N N 35 
784 C7  H7   SING N N 36 
784 C14 C15  SING N N 37 
784 C14 H141 SING N N 38 
784 C14 H142 SING N N 39 
784 C15 C8   SING N N 40 
784 C15 H151 SING N N 41 
784 C15 H152 SING N N 42 
784 C8  N3   SING N N 43 
784 C8  H8C1 SING N N 44 
784 C8  H8C2 SING N N 45 
784 N3  C1   SING N N 46 
784 C1  C4   SING N N 47 
784 C1  H1   SING N N 48 
784 C4  C10  DOUB Y N 49 
784 C4  C9   SING Y N 50 
784 C10 C17  SING Y N 51 
784 C10 H10  SING N N 52 
784 C17 C20  DOUB Y N 53 
784 C17 H17  SING N N 54 
784 C20 C22  SING N N 55 
784 C20 C16  SING Y N 56 
784 C22 N25  DOUB N N 57 
784 C22 N24  SING N N 58 
784 N25 H25  SING N N 59 
784 N24 H241 SING N N 60 
784 N24 H242 SING N N 61 
784 C16 C9   DOUB Y N 62 
784 C16 H16  SING N N 63 
784 C9  H9   SING N N 64 
# 
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 
784 SMILES           ACDLabs              10.04 O=C3N(C(=O)C4C1N(CCC1)C(c2ccc(C(=[N@H])N)cc2)C34)CCC[N+](C)(C)C                                                                                                                                
784 InChI            InChI                1.02b InChI=1/C22H32N5O2/c1-27(2,3)13-5-12-26-21(28)17-16-6-4-11-25(16)19(18(17)22(26)29)14-7-9-15(10-8-14)20(23)24/h7-10,16-19H,4-6,11-13H2,1-3H3,(H3,23,24)/q+1/t16-,17-,18-,19-/m0/s1/f/h23H,24H2 
784 InChIKey         InChI                1.02b JCLUABDCGDTVPA-CGFQSJPADV                                                                                                                                                                      
784 SMILES_CANONICAL CACTVS               3.341 C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4ccc(cc4)C(N)=N                                                                                                                       
784 SMILES           CACTVS               3.341 C[N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4ccc(cc4)C(N)=N                                                                                                                            
784 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)c4ccc(cc4)C(=N)N                                                                                                                   
784 SMILES           "OpenEye OEToolkits" 1.5.0 C[N+](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O)c4ccc(cc4)C(=N)N                                                                                                                                        
# 
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 
784 "SYSTEMATIC NAME" ACDLabs              10.04 3-[(3aS,4R,8aS,8bR)-4-(4-carbamimidoylphenyl)-1,3-dioxooctahydropyrrolo[3,4-a]pyrrolizin-2(3H)-yl]-N,N,N-trimethylpropan-1-aminium            
784 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[(3aS,4R,5S,8aS,8bR)-4-(4-carbamimidoylphenyl)-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium 
# 
