data_BI1
# 
_chem_comp.id                                    BI1 
_chem_comp.name                                  3-{1-[3-(DIMETHYLAMINO)PROPYL]-1H-INDOL-3-YL}-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "RBT205 INHIBITOR" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-12-16 
_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                        412.484 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BI1 
_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        1UU8 
_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 
BI1 CBD  CBD  C 0 1 N N N 21.211 82.732 28.917 -1.973 -0.789 7.490  CBD  BI1 1  
BI1 NBC  NBC  N 0 1 N N N 22.013 83.172 27.767 -0.962 -0.872 6.428  NBC  BI1 2  
BI1 CBE  CBE  C 0 1 N N N 21.324 83.321 26.475 -0.884 -2.284 6.028  CBE  BI1 3  
BI1 CBB  CBB  C 0 1 N N N 23.443 82.811 27.794 -1.499 -0.136 5.275  CBB  BI1 4  
BI1 CBA  CBA  C 0 1 N N N 24.033 82.473 26.421 -0.490 -0.183 4.126  CBA  BI1 5  
BI1 CAY  CAY  C 0 1 N N N 23.599 81.101 25.894 -1.050 0.583  2.925  CAY  BI1 6  
BI1 NAH  NAH  N 0 1 Y N N 24.345 79.975 26.479 -0.085 0.538  1.824  NAH  BI1 7  
BI1 CAW  CAW  C 0 1 Y N N 25.627 80.029 26.854 -0.047 -0.423 0.862  CAW  BI1 8  
BI1 CAE  CAE  C 0 1 Y N N 23.838 78.750 26.607 0.911  1.468  1.612  CAE  BI1 9  
BI1 CAF  CAF  C 0 1 Y N N 22.600 78.179 26.329 1.301  2.616  2.292  CAF  BI1 10 
BI1 CAA  CAA  C 0 1 Y N N 22.415 76.816 26.539 2.367  3.359  1.833  CAA  BI1 11 
BI1 CAB  CAB  C 0 1 Y N N 23.461 76.036 27.026 3.063  2.971  0.698  CAB  BI1 12 
BI1 CAC  CAC  C 0 1 Y N N 24.695 76.618 27.306 2.695  1.833  0.012  CAC  BI1 13 
BI1 CAD  CAD  C 0 1 Y N N 24.886 77.979 27.095 1.620  1.072  0.465  CAD  BI1 14 
BI1 CAG  CAG  C 0 1 Y N N 25.991 78.806 27.239 0.971  -0.163 -0.006 CAG  BI1 15 
BI1 CAI  CAI  C 0 1 N N N 27.307 78.540 27.612 1.349  -0.961 -1.185 CAI  BI1 16 
BI1 CAT  CAT  C 0 1 N N N 28.014 77.401 27.233 2.314  -2.078 -1.229 CAT  BI1 17 
BI1 OAZ  OAZ  O 0 1 N N N 27.604 76.438 26.591 2.943  -2.509 -0.282 OAZ  BI1 18 
BI1 NAU  NAU  N 0 1 N N N 29.257 77.583 27.677 2.375  -2.544 -2.487 NAU  BI1 19 
BI1 CAV  CAV  C 0 1 N N N 29.433 78.740 28.314 1.555  -1.845 -3.290 CAV  BI1 20 
BI1 OAX  OAX  O 0 1 N N N 30.481 79.168 28.791 1.399  -2.031 -4.480 OAX  BI1 21 
BI1 CAJ  CAJ  C 0 1 N N N 28.192 79.369 28.292 0.873  -0.811 -2.482 CAJ  BI1 22 
BI1 CAK  CAK  C 0 1 Y N N 27.916 80.588 28.910 -0.110 0.175  -2.957 CAK  BI1 23 
BI1 CAM  CAM  C 0 1 Y N N 26.809 81.066 29.592 -1.573 0.005  -3.013 CAM  BI1 24 
BI1 CAP  CAP  C 0 1 Y N N 25.564 80.518 29.890 -2.439 -1.027 -2.663 CAP  BI1 25 
BI1 CAQ  CAQ  C 0 1 Y N N 24.627 81.267 30.596 -3.797 -0.867 -2.837 CAQ  BI1 26 
BI1 CAR  CAR  C 0 1 Y N N 24.930 82.562 31.010 -4.302 0.318  -3.352 CAR  BI1 27 
BI1 CAS  CAS  C 0 1 Y N N 26.175 83.110 30.719 -3.456 1.350  -3.696 CAS  BI1 28 
BI1 CAN  CAN  C 0 1 Y N N 27.106 82.355 30.010 -2.083 1.208  -3.529 CAN  BI1 29 
BI1 NAO  NAO  N 0 1 Y N N 28.346 82.594 29.583 -1.011 2.041  -3.775 NAO  BI1 30 
BI1 CAL  CAL  C 0 1 Y N N 28.843 81.543 28.925 0.153  1.425  -3.435 CAL  BI1 31 
BI1 HBD1 1HBD H 0 0 N N N 21.733 82.619 29.896 -1.618 -1.324 8.372  HBD1 BI1 32 
BI1 HBD2 2HBD H 0 0 N N N 20.694 81.777 28.663 -2.147 0.255  7.745  HBD2 BI1 33 
BI1 HBD3 3HBD H 0 0 N N N 20.339 83.415 29.041 -2.903 -1.239 7.143  HBD3 BI1 34 
BI1 HBE1 1HBE H 0 0 N N N 21.933 83.655 25.602 -0.143 -2.397 5.237  HBE1 BI1 35 
BI1 HBE2 2HBE H 0 0 N N N 20.452 84.004 26.599 -0.594 -2.889 6.887  HBE2 BI1 36 
BI1 HBE3 3HBE H 0 0 N N N 20.807 82.366 26.221 -1.857 -2.612 5.664  HBE3 BI1 37 
BI1 HBB1 1HBB H 0 0 N N N 23.621 81.976 28.511 -2.435 -0.594 4.956  HBB1 BI1 38 
BI1 HBB2 2HBB H 0 0 N N N 24.038 83.614 28.287 -1.679 0.900  5.559  HBB2 BI1 39 
BI1 HBA1 1HBA H 0 0 N N N 25.145 82.557 26.437 0.445  0.274  4.445  HBA1 BI1 40 
BI1 HBA2 2HBA H 0 0 N N N 23.798 83.273 25.681 -0.310 -1.220 3.842  HBA2 BI1 41 
BI1 HAY1 1HAY H 0 0 N N N 23.655 81.073 24.781 -1.986 0.125  2.606  HAY1 BI1 42 
BI1 HAY2 2HAY H 0 0 N N N 22.502 80.958 26.030 -1.230 1.620  3.209  HAY2 BI1 43 
BI1 HAW  HAW  H 0 1 N N N 26.269 80.926 26.846 -0.721 -1.264 0.796  HAW  BI1 44 
BI1 HAF  HAF  H 0 1 N N N 21.773 78.801 25.946 0.767  2.928  3.178  HAF  BI1 45 
BI1 HAA  HAA  H 0 1 N N N 21.438 76.353 26.319 2.665  4.252  2.363  HAA  BI1 46 
BI1 HAB  HAB  H 0 1 N N N 23.312 74.955 27.190 3.897  3.562  0.349  HAB  BI1 47 
BI1 HAC  HAC  H 0 1 N N N 25.521 75.999 27.695 3.239  1.533  -0.871 HAC  BI1 48 
BI1 HAU  HAU  H 0 1 N N N 30.003 76.901 27.542 2.936  -3.280 -2.778 HAU  BI1 49 
BI1 HAP  HAP  H 0 1 N N N 25.321 79.492 29.567 -2.049 -1.951 -2.262 HAP  BI1 50 
BI1 HAQ  HAQ  H 0 1 N N N 23.640 80.833 30.829 -4.471 -1.667 -2.571 HAQ  BI1 51 
BI1 HAR  HAR  H 0 1 N N N 24.184 83.152 31.568 -5.367 0.432  -3.483 HAR  BI1 52 
BI1 HAS  HAS  H 0 1 N N N 26.423 84.134 31.047 -3.860 2.269  -4.096 HAS  BI1 53 
BI1 HAO  HAO  H 0 1 N N N 28.849 83.467 29.739 -1.078 2.937  -4.140 HAO  BI1 54 
BI1 HAL  HAL  H 0 1 N N N 29.847 81.478 28.473 1.137  1.859  -3.530 HAL  BI1 55 
# 
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 
BI1 CBD NBC  SING N N 1  
BI1 CBD HBD1 SING N N 2  
BI1 CBD HBD2 SING N N 3  
BI1 CBD HBD3 SING N N 4  
BI1 NBC CBE  SING N N 5  
BI1 NBC CBB  SING N N 6  
BI1 CBE HBE1 SING N N 7  
BI1 CBE HBE2 SING N N 8  
BI1 CBE HBE3 SING N N 9  
BI1 CBB CBA  SING N N 10 
BI1 CBB HBB1 SING N N 11 
BI1 CBB HBB2 SING N N 12 
BI1 CBA CAY  SING N N 13 
BI1 CBA HBA1 SING N N 14 
BI1 CBA HBA2 SING N N 15 
BI1 CAY NAH  SING N N 16 
BI1 CAY HAY1 SING N N 17 
BI1 CAY HAY2 SING N N 18 
BI1 NAH CAW  SING Y N 19 
BI1 NAH CAE  SING Y N 20 
BI1 CAW CAG  DOUB Y N 21 
BI1 CAW HAW  SING N N 22 
BI1 CAE CAF  SING Y N 23 
BI1 CAE CAD  DOUB Y N 24 
BI1 CAF CAA  DOUB Y N 25 
BI1 CAF HAF  SING N N 26 
BI1 CAA CAB  SING Y N 27 
BI1 CAA HAA  SING N N 28 
BI1 CAB CAC  DOUB Y N 29 
BI1 CAB HAB  SING N N 30 
BI1 CAC CAD  SING Y N 31 
BI1 CAC HAC  SING N N 32 
BI1 CAD CAG  SING Y N 33 
BI1 CAG CAI  SING N N 34 
BI1 CAI CAT  SING N N 35 
BI1 CAI CAJ  DOUB N N 36 
BI1 CAT OAZ  DOUB N N 37 
BI1 CAT NAU  SING N N 38 
BI1 NAU CAV  SING N N 39 
BI1 NAU HAU  SING N N 40 
BI1 CAV OAX  DOUB N N 41 
BI1 CAV CAJ  SING N N 42 
BI1 CAJ CAK  SING N N 43 
BI1 CAK CAM  SING Y N 44 
BI1 CAK CAL  DOUB Y N 45 
BI1 CAM CAP  SING Y N 46 
BI1 CAM CAN  DOUB Y N 47 
BI1 CAP CAQ  DOUB Y N 48 
BI1 CAP HAP  SING N N 49 
BI1 CAQ CAR  SING Y N 50 
BI1 CAQ HAQ  SING N N 51 
BI1 CAR CAS  DOUB Y N 52 
BI1 CAR HAR  SING N N 53 
BI1 CAS CAN  SING Y N 54 
BI1 CAS HAS  SING N N 55 
BI1 CAN NAO  SING Y N 56 
BI1 NAO CAL  SING Y N 57 
BI1 NAO HAO  SING N N 58 
BI1 CAL HAL  SING N N 59 
# 
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 
BI1 SMILES           ACDLabs              10.04 O=C5C(c2c1ccccc1nc2)=C(c4c3ccccc3n(c4)CCCN(C)C)C(=O)N5                                                                                                                         
BI1 InChI            InChI                1.02b InChI=1/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)/f/h27H 
BI1 InChIKey         InChI                1.02b QMGUOJYZJKLOLH-LELJVTLKCF                                                                                                                                                      
BI1 SMILES_CANONICAL CACTVS               3.341 CN(C)CCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45                                                                                                                        
BI1 SMILES           CACTVS               3.341 CN(C)CCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45                                                                                                                        
BI1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)CCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4c[nH]c5c4cccc5                                                                                                                        
BI1 SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)CCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4c[nH]c5c4cccc5                                                                                                                        
# 
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 
BI1 "SYSTEMATIC NAME" ACDLabs              10.04 3-{1-[3-(dimethylamino)propyl]-1H-indol-3-yl}-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dione 
BI1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[1-(3-dimethylaminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione           
# 
