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 2011-06-04 _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 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" BIM InChI InChI 1.03 "InChI=1S/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)" BIM InChIKey InChI 1.03 WHEOASILVTUPNR-UHFFFAOYSA-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 BIM "SYSTEMATIC NAME" ACDLabs 10.04 "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)" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BIM "Create component" 2007-04-13 RCSB BIM "Modify descriptor" 2011-06-04 RCSB #