data_BI8 # _chem_comp.id BI8 _chem_comp.name "3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1-METHYL-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-01-22 _chem_comp.pdbx_modified_date 2011-06-04 _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 398.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BI8 _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 1UVR _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 BI8 CB0 CB0 C 0 1 N N N 87.404 16.490 14.167 -1.489 -3.012 3.705 CB0 BI8 1 BI8 NBC NBC N 0 1 N N N 84.418 21.800 12.356 -1.712 2.002 -6.720 NBC BI8 2 BI8 CBB CBB C 0 1 N N N 83.169 21.102 12.020 -2.263 1.350 -5.524 CBB BI8 3 BI8 CBA CBA C 0 1 N N N 83.212 20.652 10.559 -1.124 0.996 -4.565 CBA BI8 4 BI8 CAY CAY C 0 1 N N N 81.849 20.128 10.104 -1.698 0.317 -3.320 CAY BI8 5 BI8 NAH NAH N 0 1 Y N N 81.396 18.896 10.771 -0.608 -0.020 -2.402 NAH BI8 6 BI8 CAW CAW C 0 1 Y N N 82.179 17.882 11.154 -0.135 0.795 -1.421 CAW BI8 7 BI8 CAE CAE C 0 1 Y N N 80.101 18.629 10.950 0.086 -1.212 -2.409 CAE BI8 8 BI8 CAF CAF C 0 1 Y N N 78.921 19.319 10.688 0.001 -2.358 -3.192 CAF BI8 9 BI8 CAA CAA C 0 1 Y N N 77.696 18.714 10.955 0.852 -3.416 -2.958 CAA BI8 10 BI8 CAB CAB C 0 1 Y N N 77.661 17.429 11.488 1.798 -3.352 -1.945 CAB BI8 11 BI8 CAC CAC C 0 1 Y N N 78.847 16.749 11.757 1.899 -2.225 -1.158 CAC BI8 12 BI8 CAD CAD C 0 1 Y N N 80.075 17.348 11.484 1.049 -1.145 -1.388 CAD BI8 13 BI8 CAG CAG C 0 1 Y N N 81.386 16.908 11.600 0.878 0.173 -0.755 CAG BI8 14 BI8 CAI CAI C 0 1 N N N 81.892 15.635 11.857 1.654 0.716 0.372 CAI BI8 15 BI8 CAT CAT C 0 1 N N N 81.261 14.468 11.441 2.902 1.502 0.294 CAT BI8 16 BI8 OAZ OAZ O 0 1 N N N 80.211 14.369 10.808 3.477 1.821 -0.727 OAZ BI8 17 BI8 NAU NAU N 0 1 N N N 82.045 13.466 11.834 3.296 1.808 1.542 NAU BI8 18 BI8 CAV CAV C 0 1 N N N 83.143 13.871 12.469 2.433 1.310 2.444 CAV BI8 19 BI8 OAX OAX O 0 1 N N N 84.032 13.150 12.920 2.525 1.424 3.650 OAX BI8 20 BI8 CAJ CAJ C 0 1 N N N 83.070 15.261 12.497 1.361 0.592 1.725 CAJ BI8 21 BI8 CAK CAK C 0 1 Y N N 84.019 16.086 13.094 0.211 -0.108 2.321 CAK BI8 22 BI8 CAM CAM C 0 1 Y N N 83.942 17.339 13.686 -1.108 0.470 2.633 CAM BI8 23 BI8 CAP CAP C 0 1 Y N N 82.891 18.227 13.892 -1.665 1.738 2.488 CAP BI8 24 BI8 CAQ CAQ C 0 1 Y N N 83.114 19.435 14.546 -2.965 1.961 2.888 CAQ BI8 25 BI8 CAR CAR C 0 1 Y N N 84.393 19.757 14.993 -3.717 0.930 3.432 CAR BI8 26 BI8 CAS CAS C 0 1 Y N N 85.448 18.873 14.794 -3.178 -0.329 3.581 CAS BI8 27 BI8 CAN CAN C 0 1 Y N N 85.212 17.666 14.145 -1.870 -0.576 3.179 CAN BI8 28 BI8 NAO NAO N 0 1 Y N N 85.968 16.614 13.829 -1.071 -1.701 3.205 NAO BI8 29 BI8 CAL CAL C 0 1 Y N N 85.277 15.662 13.200 0.157 -1.419 2.693 CAL BI8 30 BI8 HB01 1HB0 H 0 0 N N N 87.982 17.286 14.693 -1.260 -3.085 4.768 HB01 BI8 31 BI8 HB02 2HB0 H 0 0 N N N 87.948 16.256 13.222 -2.562 -3.134 3.555 HB02 BI8 32 BI8 HB03 3HB0 H 0 0 N N N 87.526 15.550 14.754 -0.956 -3.794 3.164 HB03 BI8 33 BI8 HBC1 1HBC H 0 0 N N N 85.340 22.237 12.367 -2.495 2.215 -7.320 HBC1 BI8 34 BI8 HBC2 2HBC H 0 0 N N N 85.325 22.094 12.718 -1.329 2.885 -6.418 HBC2 BI8 35 BI8 HBB1 1HBB H 0 0 N N N 82.959 20.256 12.715 -2.788 0.440 -5.816 HBB1 BI8 36 BI8 HBB2 2HBB H 0 0 N N N 82.268 21.720 12.244 -2.958 2.027 -5.028 HBB2 BI8 37 BI8 HBA1 1HBA H 0 0 N N N 83.584 21.463 9.890 -0.599 1.906 -4.274 HBA1 BI8 38 BI8 HBA2 2HBA H 0 0 N N N 84.019 19.903 10.384 -0.429 0.319 -5.061 HBA2 BI8 39 BI8 HAY1 1HAY H 0 0 N N N 81.077 20.926 10.208 -2.223 -0.592 -3.612 HAY1 BI8 40 BI8 HAY2 2HAY H 0 0 N N N 81.841 19.990 8.998 -2.393 0.995 -2.824 HAY2 BI8 41 BI8 HAW HAW H 0 1 N N N 83.281 17.856 11.109 -0.507 1.786 -1.204 HAW BI8 42 BI8 HAF HAF H 0 1 N N N 78.956 20.340 10.271 -0.731 -2.419 -3.983 HAF BI8 43 BI8 HAA HAA H 0 1 N N N 76.756 19.251 10.745 0.782 -4.305 -3.568 HAA BI8 44 BI8 HAB HAB H 0 1 N N N 76.691 16.947 11.698 2.459 -4.188 -1.772 HAB BI8 45 BI8 HAC HAC H 0 1 N N N 78.814 15.734 12.187 2.636 -2.177 -0.370 HAC BI8 46 BI8 HAU HAU H 0 1 N N N 81.826 12.484 11.665 4.090 2.320 1.762 HAU BI8 47 BI8 HAP HAP H 0 1 N N N 81.878 17.973 13.536 -1.082 2.542 2.065 HAP BI8 48 BI8 HAQ HAQ H 0 1 N N N 82.279 20.136 14.710 -3.400 2.943 2.778 HAQ BI8 49 BI8 HAR HAR H 0 1 N N N 84.570 20.717 15.507 -4.734 1.116 3.743 HAR BI8 50 BI8 HAS HAS H 0 1 N N N 86.462 19.127 15.147 -3.772 -1.124 4.006 HAS BI8 51 BI8 HAL HAL H 0 1 N N N 85.675 14.700 12.835 0.968 -2.126 2.597 HAL BI8 52 # 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 BI8 CB0 NAO SING N N 1 BI8 CB0 HB01 SING N N 2 BI8 CB0 HB02 SING N N 3 BI8 CB0 HB03 SING N N 4 BI8 NBC CBB SING N N 5 BI8 NBC HBC1 SING N N 6 BI8 NBC HBC2 SING N N 7 BI8 CBB CBA SING N N 8 BI8 CBB HBB1 SING N N 9 BI8 CBB HBB2 SING N N 10 BI8 CBA CAY SING N N 11 BI8 CBA HBA1 SING N N 12 BI8 CBA HBA2 SING N N 13 BI8 CAY NAH SING N N 14 BI8 CAY HAY1 SING N N 15 BI8 CAY HAY2 SING N N 16 BI8 NAH CAW SING Y N 17 BI8 NAH CAE SING Y N 18 BI8 CAW CAG DOUB Y N 19 BI8 CAW HAW SING N N 20 BI8 CAE CAF SING Y N 21 BI8 CAE CAD DOUB Y N 22 BI8 CAF CAA DOUB Y N 23 BI8 CAF HAF SING N N 24 BI8 CAA CAB SING Y N 25 BI8 CAA HAA SING N N 26 BI8 CAB CAC DOUB Y N 27 BI8 CAB HAB SING N N 28 BI8 CAC CAD SING Y N 29 BI8 CAC HAC SING N N 30 BI8 CAD CAG SING Y N 31 BI8 CAG CAI SING N N 32 BI8 CAI CAT SING N N 33 BI8 CAI CAJ DOUB N N 34 BI8 CAT OAZ DOUB N N 35 BI8 CAT NAU SING N N 36 BI8 NAU CAV SING N N 37 BI8 NAU HAU SING N N 38 BI8 CAV OAX DOUB N N 39 BI8 CAV CAJ SING N N 40 BI8 CAJ CAK SING N N 41 BI8 CAK CAM SING Y N 42 BI8 CAK CAL DOUB Y N 43 BI8 CAM CAP DOUB Y N 44 BI8 CAM CAN SING Y N 45 BI8 CAP CAQ SING Y N 46 BI8 CAP HAP SING N N 47 BI8 CAQ CAR DOUB Y N 48 BI8 CAQ HAQ SING N N 49 BI8 CAR CAS SING Y N 50 BI8 CAR HAR SING N N 51 BI8 CAS CAN DOUB Y N 52 BI8 CAS HAS SING N N 53 BI8 CAN NAO SING Y N 54 BI8 NAO CAL SING Y N 55 BI8 CAL HAL SING N N 56 # 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 BI8 SMILES ACDLabs 10.04 "O=C5C(c2c1ccccc1n(c2)C)=C(c4c3ccccc3n(c4)CCCN)C(=O)N5" BI8 SMILES_CANONICAL CACTVS 3.341 "Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(CCCN)c5ccccc45" BI8 SMILES CACTVS 3.341 "Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(CCCN)c5ccccc45" BI8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN" BI8 SMILES "OpenEye OEToolkits" 1.5.0 "Cn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN" BI8 InChI InChI 1.03 "InChI=1S/C24H22N4O2/c1-27-13-17(15-7-2-4-9-19(15)27)21-22(24(30)26-23(21)29)18-14-28(12-6-11-25)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12,25H2,1H3,(H,26,29,30)" BI8 InChIKey InChI 1.03 UQHKJRCFSLMWIA-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 BI8 "SYSTEMATIC NAME" ACDLabs 10.04 "3-[1-(3-aminopropyl)-1H-indol-3-yl]-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione" BI8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[1-(3-aminopropyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BI8 "Create component" 2004-01-22 EBI BI8 "Modify descriptor" 2011-06-04 RCSB #