data_BIM
# 
_chem_comp.id                                    BIM 
_chem_comp.name                                  "BIS-(INDOLE)MALEIMIDE PYRIDINOPHANE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H33 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        543.658 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BIM 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_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 
BIM C1   C1   C 0 1 N N N -37.423 -0.926 74.606 5.936  0.119  -3.838 C1   BIM 1  
BIM C3   C3   C 0 1 N N N -37.151 -1.466 73.271 5.935  -0.340 -2.425 C3   BIM 2  
BIM C4   C4   C 0 1 N N N -39.166 -2.101 74.059 4.529  1.444  -2.684 C4   BIM 3  
BIM C5   C5   C 0 1 N N N -38.232 -2.200 72.926 5.090  0.444  -1.736 C5   BIM 4  
BIM C6   C6   C 0 1 N N N -38.612 -3.023 71.727 4.714  0.422  -0.368 C6   BIM 5  
BIM C7   C7   C 0 1 Y N N -37.754 -3.797 70.956 3.396  0.322  0.172  C7   BIM 6  
BIM C8   C8   C 0 1 N N N -39.863 -3.207 71.172 5.583  0.561  0.689  C8   BIM 7  
BIM N10  N10  N 0 1 N N N -39.780 -4.033 70.097 4.852  0.540  1.851  N10  BIM 8  
BIM C11  C11  C 0 1 N N N -35.874 -1.167 72.572 6.719  -1.451 -2.019 C11  BIM 9  
BIM C12  C12  C 0 1 N N N -35.674 -0.739 71.274 6.422  -2.756 -2.343 C12  BIM 10 
BIM C15  C15  C 0 1 Y N N -33.696 -0.952 72.175 8.423  -2.774 -1.301 C15  BIM 11 
BIM C16  C16  C 0 1 Y N N -36.384 -3.989 71.061 2.110  0.165  -0.394 C16  BIM 12 
BIM C17  C17  C 0 1 Y N N -35.745 -4.809 70.144 0.987  0.120  0.438  C17  BIM 13 
BIM C18  C18  C 0 1 Y N N -37.855 -5.232 69.035 2.382  0.384  2.404  C18  BIM 14 
BIM C19  C19  C 0 1 Y N N -36.477 -5.432 69.135 1.123  0.231  1.817  C19  BIM 15 
BIM C21  C21  C 0 1 Y N N -32.862 -1.745 74.694 10.028 -0.777 -0.229 C21  BIM 16 
BIM C23  C23  C 0 1 Y N N -31.927 -1.386 73.727 10.442 -2.103 -0.180 C23  BIM 17 
BIM O25  O25  O 0 1 N N N -36.663 -0.213 75.231 6.595  -0.370 -4.740 O25  BIM 18 
BIM C27  C27  C 0 1 N N N -34.130 -0.976 68.555 7.550  -5.983 -1.251 C27  BIM 19 
BIM C30  C30  C 0 1 Y N N -37.318 -0.645 67.771 4.739  -4.692 0.954  C30  BIM 20 
BIM C32  C32  C 0 1 Y N N -38.448 -1.331 67.414 4.567  -3.996 2.148  C32  BIM 21 
BIM C33  C33  C 0 1 Y N N -37.257 -2.544 65.716 6.875  -4.293 2.598  C33  BIM 22 
BIM C34  C34  C 0 1 Y N N -38.459 -2.287 66.399 5.649  -3.785 3.004  C34  BIM 23 
BIM C35  C35  C 0 1 N N N -40.983 -4.415 69.323 5.460  0.644  3.171  C35  BIM 24 
BIM C36  C36  C 0 1 N N N -40.961 -4.552 67.784 6.051  -0.686 3.644  C36  BIM 25 
BIM C37  C37  C 0 1 N N N -39.771 -3.000 66.065 5.489  -3.078 4.324  C37  BIM 26 
BIM C38  C38  C 0 1 N N N -40.850 -3.156 67.172 4.981  -1.640 4.187  C38  BIM 27 
BIM C40  C40  C 0 1 N N N -38.007 -4.070 63.673 8.310  -5.163 4.428  C40  BIM 28 
BIM C13  C13  C 0 1 Y N N -34.616 -1.305 73.127 7.977  -1.445 -1.349 C13  BIM 29 
BIM C20  C20  C 0 1 Y N N -34.220 -1.710 74.395 8.808  -0.434 -0.820 C20  BIM 30 
BIM C22  C22  C 0 1 Y N N -32.339 -0.984 72.458 9.655  -3.121 -0.723 C22  BIM 31 
BIM N14  N14  N 0 1 N N N -34.345 -0.605 71.055 7.473  -3.544 -1.943 N14  BIM 32 
BIM C26  C26  C 0 1 N N N -33.709 -0.161 69.800 7.636  -4.926 -2.354 C26  BIM 33 
BIM C28  C28  C 0 1 N N N -34.903 -0.130 67.526 6.183  -6.068 -0.563 C28  BIM 34 
BIM C29  C29  C 0 1 Y N N -36.144 -0.883 67.110 6.006  -5.171 0.637  C29  BIM 35 
BIM N31  N31  N 0 1 Y N N -36.126 -1.826 66.097 7.074  -4.981 1.450  N31  BIM 36 
BIM N39  N39  N 0 1 N N N -37.067 -3.474 64.647 8.000  -4.148 3.444  N39  BIM 37 
BIM C41  C41  C 0 1 N N N -35.722 -4.006 64.346 8.858  -2.989 3.322  C41  BIM 38 
BIM O24  O24  O 0 1 N N N -40.254 -2.626 74.103 3.747  2.335  -2.395 O24  BIM 39 
BIM N2   N2   N 0 1 N N N -38.655 -1.328 75.072 5.074  1.172  -3.902 N2   BIM 40 
BIM C9   C9   C 0 1 Y N N -38.488 -4.405 69.959 3.508  0.421  1.566  C9   BIM 41 
BIM H8   H8   H 0 1 N N N -40.775 -2.759 71.539 6.655  0.689  0.724  H8   BIM 42 
BIM H12  H12  H 0 1 N N N -36.452 -0.543 70.551 5.584  -3.180 -2.883 H12  BIM 43 
BIM H16  H16  H 0 1 N N N -35.823 -3.506 71.847 1.984  0.078  -1.469 H16  BIM 44 
BIM H17  H17  H 0 1 N N N -34.679 -4.965 70.212 0.000  0.000  -0.000 H17  BIM 45 
BIM H18  H18  H 0 1 N N N -38.422 -5.712 68.252 2.474  0.462  3.482  H18  BIM 46 
BIM H19  H19  H 0 1 N N N -35.975 -6.074 68.426 0.239  0.196  2.449  H19  BIM 47 
BIM H21  H21  H 0 1 N N N -32.533 -2.051 75.676 10.661 0.003  0.186  H21  BIM 48 
BIM H23  H23  H 0 1 N N N -30.873 -1.419 73.962 11.397 -2.351 0.275  H23  BIM 49 
BIM H271 1H27 H 0 0 N N N -34.778 -1.802 68.883 8.360  -5.856 -0.526 H271 BIM 50 
BIM H272 2H27 H 0 0 N N N -33.213 -1.340 68.068 7.732  -6.951 -1.736 H272 BIM 51 
BIM H30  H30  H 0 1 N N N -37.353 0.080  68.570 3.887  -4.877 0.308  H30  BIM 52 
BIM H32  H32  H 0 1 N N N -39.368 -1.123 67.940 3.574  -3.641 2.412  H32  BIM 53 
BIM H351 1H35 H 0 0 N N N -41.272 -5.407 69.701 4.720  1.037  3.875  H351 BIM 54 
BIM H352 2H35 H 0 0 N N N -41.648 -3.552 69.475 6.255  1.394  3.087  H352 BIM 55 
BIM H361 1H36 H 0 0 N N N -40.099 -5.162 67.477 6.772  -0.486 4.446  H361 BIM 56 
BIM H362 2H36 H 0 0 N N N -41.883 -5.042 67.437 6.612  -1.153 2.827  H362 BIM 57 
BIM H371 1H37 H 0 0 N N N -40.240 -2.423 65.254 4.779  -3.655 4.930  H371 BIM 58 
BIM H372 2H37 H 0 0 N N N -39.466 -4.033 65.840 6.438  -3.084 4.874  H372 BIM 59 
BIM H381 1H38 H 0 0 N N N -41.824 -2.912 66.723 4.087  -1.623 3.560  H381 BIM 60 
BIM H382 2H38 H 0 0 N N N -40.550 -2.485 67.990 4.671  -1.280 5.176  H382 BIM 61 
BIM H401 1H40 H 0 0 N N N -38.986 -4.218 64.151 8.358  -6.145 3.951  H401 BIM 62 
BIM H402 2H40 H 0 0 N N N -38.118 -3.396 62.811 7.539  -5.185 5.203  H402 BIM 63 
BIM H403 3H40 H 0 0 N N N -37.615 -5.040 63.332 9.274  -4.952 4.898  H403 BIM 64 
BIM H20  H20  H 0 1 N N N -34.953 -1.993 75.136 8.511  0.610  -0.867 H20  BIM 65 
BIM H22  H22  H 0 1 N N N -31.614 -0.702 71.708 10.002 -4.148 -0.701 H22  BIM 66 
BIM H261 1H26 H 0 0 N N N -32.620 -0.261 69.918 8.614  -4.992 -2.847 H261 BIM 67 
BIM H262 2H26 H 0 0 N N N -34.033 0.876  69.627 6.887  -5.137 -3.127 H262 BIM 68 
BIM H281 1H28 H 0 0 N N N -35.187 0.833  67.976 6.042  -7.095 -0.203 H281 BIM 69 
BIM H282 2H28 H 0 0 N N N -34.269 0.059  66.647 5.390  -5.881 -1.298 H282 BIM 70 
BIM H411 1H41 H 0 0 N N N -35.614 -4.138 63.259 8.720  -2.520 2.344  H411 BIM 71 
BIM H412 2H41 H 0 0 N N N -34.959 -3.300 64.707 9.907  -3.282 3.426  H412 BIM 72 
BIM H413 3H41 H 0 0 N N N -35.591 -4.976 64.848 8.620  -2.258 4.100  H413 BIM 73 
BIM HN2  HN2  H 0 1 N N N -39.081 -1.107 75.949 4.874  1.696  -4.747 HN2  BIM 74 
# 
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 
BIM C1  C3   SING N N 1  
BIM C1  N2   SING N N 2  
BIM C1  O25  DOUB N N 3  
BIM C3  C11  SING N N 4  
BIM C3  C5   DOUB N N 5  
BIM C4  C5   SING N N 6  
BIM C4  O24  DOUB N N 7  
BIM C4  N2   SING N N 8  
BIM C5  C6   SING N N 9  
BIM C6  C7   SING N N 10 
BIM C6  C8   DOUB N N 11 
BIM C7  C9   DOUB Y N 12 
BIM C7  C16  SING Y N 13 
BIM C8  N10  SING N N 14 
BIM C8  H8   SING N N 15 
BIM N10 C35  SING N N 16 
BIM N10 C9   SING N N 17 
BIM C11 C12  DOUB N N 18 
BIM C11 C13  SING N N 19 
BIM C12 N14  SING N N 20 
BIM C12 H12  SING N N 21 
BIM C15 N14  SING N N 22 
BIM C15 C22  DOUB Y N 23 
BIM C15 C13  SING Y N 24 
BIM C16 C17  DOUB Y N 25 
BIM C16 H16  SING N N 26 
BIM C17 C19  SING Y N 27 
BIM C17 H17  SING N N 28 
BIM C18 C19  DOUB Y N 29 
BIM C18 C9   SING Y N 30 
BIM C18 H18  SING N N 31 
BIM C19 H19  SING N N 32 
BIM C21 C23  DOUB Y N 33 
BIM C21 C20  SING Y N 34 
BIM C21 H21  SING N N 35 
BIM C23 C22  SING Y N 36 
BIM C23 H23  SING N N 37 
BIM C27 C28  SING N N 38 
BIM C27 C26  SING N N 39 
BIM C27 H271 SING N N 40 
BIM C27 H272 SING N N 41 
BIM C30 C29  DOUB Y N 42 
BIM C30 C32  SING Y N 43 
BIM C30 H30  SING N N 44 
BIM C32 C34  DOUB Y N 45 
BIM C32 H32  SING N N 46 
BIM C33 N39  SING N N 47 
BIM C33 N31  DOUB Y N 48 
BIM C33 C34  SING Y N 49 
BIM C34 C37  SING N N 50 
BIM C35 C36  SING N N 51 
BIM C35 H351 SING N N 52 
BIM C35 H352 SING N N 53 
BIM C36 C38  SING N N 54 
BIM C36 H361 SING N N 55 
BIM C36 H362 SING N N 56 
BIM C37 C38  SING N N 57 
BIM C37 H371 SING N N 58 
BIM C37 H372 SING N N 59 
BIM C38 H381 SING N N 60 
BIM C38 H382 SING N N 61 
BIM C40 N39  SING N N 62 
BIM C40 H401 SING N N 63 
BIM C40 H402 SING N N 64 
BIM C40 H403 SING N N 65 
BIM C13 C20  DOUB Y N 66 
BIM C20 H20  SING N N 67 
BIM C22 H22  SING N N 68 
BIM N14 C26  SING N N 69 
BIM C26 H261 SING N N 70 
BIM C26 H262 SING N N 71 
BIM C28 C29  SING N N 72 
BIM C28 H281 SING N N 73 
BIM C28 H282 SING N N 74 
BIM C29 N31  SING Y N 75 
BIM N39 C41  SING N N 76 
BIM C41 H411 SING N N 77 
BIM C41 H412 SING N N 78 
BIM C41 H413 SING N N 79 
BIM N2  HN2  SING N N 80 
# 
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 
BIM SMILES           ACDLabs              10.04 O=C6C=5c2c1ccccc1n(c2)CCCCc3c(nc(cc3)CCCn7c4ccccc4c(C=5C(=O)N6)c7)N(C)C 
BIM InChI            InChI                1.02b 
InChI=1/C34H33N5O2/c1-37(2)32-22-10-7-8-18-38-20-26(24-12-3-5-14-28(24)38)30-31(34(41)36-33(30)40)27-21-39(29-15-6-4-13-25(27)29)19-9-11-23(35-32)17-16-22/h3-6,12-17,20-21H,7-11,18-19H2,1-2H3,(H,36,40,41)/f/h36H 
BIM InChIKey         InChI                1.02b WHEOASILVTUPNR-ACIDLTHQCO 
BIM SMILES_CANONICAL CACTVS               3.341 CN(C)c1nc2CCCn3cc(c4ccccc34)C5=C(C(=O)NC5=O)c6cn(CCCCc1cc2)c7ccccc67 
BIM SMILES           CACTVS               3.341 CN(C)c1nc2CCCn3cc(c4ccccc34)C5=C(C(=O)NC5=O)c6cn(CCCCc1cc2)c7ccccc67 
BIM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)c1c2ccc(n1)CCCn3cc(c4c3cccc4)C5=C(c6cn(c7c6cccc7)CCCC2)C(=O)NC5=O 
BIM SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)c1c2ccc(n1)CCCn3cc(c4c3cccc4)C5=C(c6cn(c7c6cccc7)CCCC2)C(=O)NC5=O 
# 
_pdbx_chem_comp_identifier.comp_id           BIM 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        "31-(dimethylamino)-5,15,25,32-tetraazaheptacyclo[28.2.2.1~5,12~.1~18,25~.0~6,11~.0~13,17~.0~19,24~]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione (non-preferred name)" 
# 
