data_DRN
# 
_chem_comp.id                                    DRN 
_chem_comp.name                                  "BISINDOLYLMALEIMIDE IX" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H23 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-31 
_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                        457.547 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DRN 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2V7O 
_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 
DRN CBD  CBD  C 0 1 N N N -22.134 -29.967 -13.225 -22.134 -29.967 -13.225 CBD  DRN 1  
DRN NBC  NBC  N 0 1 N N N -22.773 -30.540 -14.251 -22.773 -30.540 -14.251 NBC  DRN 2  
DRN CBF  CBF  C 0 1 N N N -19.458 -28.643 -10.997 -19.458 -28.643 -10.997 CBF  DRN 3  
DRN CBE  CBE  C 0 1 N N N -19.706 -29.795 -11.955 -19.706 -29.795 -11.955 CBE  DRN 4  
DRN CAY  CAY  C 0 1 N N N -14.311 -26.507 -15.406 -14.311 -26.507 -15.406 CAY  DRN 5  
DRN NAH  NAH  N 0 1 Y N N -14.729 -26.296 -13.976 -14.729 -26.296 -13.976 NAH  DRN 6  
DRN CAW  CAW  C 0 1 Y N N -13.907 -26.342 -12.926 -13.907 -26.342 -12.926 CAW  DRN 7  
DRN CAE  CAE  C 0 1 Y N N -15.974 -26.022 -13.588 -15.974 -26.022 -13.588 CAE  DRN 8  
DRN CAF  CAF  C 0 1 Y N N -17.168 -25.859 -14.297 -17.168 -25.859 -14.297 CAF  DRN 9  
DRN CAA  CAA  C 0 1 Y N N -18.340 -25.567 -13.606 -18.340 -25.567 -13.606 CAA  DRN 10 
DRN CAB  CAB  C 0 1 Y N N -18.327 -25.431 -12.213 -18.327 -25.431 -12.213 CAB  DRN 11 
DRN CAC  CAC  C 0 1 Y N N -17.130 -25.586 -11.516 -17.130 -25.586 -11.516 CAC  DRN 12 
DRN CAD  CAD  C 0 1 Y N N -15.946 -25.890 -12.200 -15.946 -25.890 -12.200 CAD  DRN 13 
DRN CAG  CAG  C 0 1 Y N N -14.614 -26.108 -11.808 -14.614 -26.108 -11.808 CAG  DRN 14 
DRN CAI  CAI  C 0 1 N N N -14.105 -26.074 -10.487 -14.105 -26.074 -10.487 CAI  DRN 15 
DRN CAT  CAT  C 0 1 N N N -12.828 -25.626 -10.144 -12.828 -25.626 -10.144 CAT  DRN 16 
DRN OAZ  OAZ  O 0 1 N N N -11.994 -25.179 -10.930 -11.994 -25.179 -10.930 OAZ  DRN 17 
DRN NAU  NAU  N 0 1 N N N -12.640 -25.709 -8.824  -12.640 -25.709 -8.824  NAU  DRN 18 
DRN CAV  CAV  C 0 1 N N N -13.743 -26.222 -8.274  -13.743 -26.222 -8.274  CAV  DRN 19 
DRN OAX  OAX  O 0 1 N N N -13.879 -26.435 -7.061  -13.879 -26.435 -7.061  OAX  DRN 20 
DRN CAJ  CAJ  C 0 1 N N N -14.688 -26.465 -9.274  -14.688 -26.465 -9.274  CAJ  DRN 21 
DRN CAK  CAK  C 0 1 N N N -15.972 -26.988 -9.084  -15.972 -26.988 -9.084  CAK  DRN 22 
DRN CAM  CAM  C 0 1 Y N N -16.869 -26.524 -8.115  -16.869 -26.524 -8.115  CAM  DRN 23 
DRN CAP  CAP  C 0 1 Y N N -16.811 -25.539 -7.124  -16.811 -25.539 -7.124  CAP  DRN 24 
DRN CAQ  CAQ  C 0 1 Y N N -17.902 -25.314 -6.289  -17.902 -25.314 -6.289  CAQ  DRN 25 
DRN CAR  CAR  C 0 1 Y N N -19.054 -26.071 -6.447  -19.054 -26.071 -6.447  CAR  DRN 26 
DRN CAS  CAS  C 0 1 Y N N -19.107 -27.051 -7.435  -19.107 -27.051 -7.435  CAS  DRN 27 
DRN CAN  CAN  C 0 1 Y N N -18.020 -27.287 -8.267  -18.020 -27.287 -8.267  CAN  DRN 28 
DRN NAO  NAO  N 0 1 N N N -17.781 -28.123 -9.279  -17.781 -28.123 -9.279  NAO  DRN 29 
DRN CAL  CAL  C 0 1 N N N -16.559 -27.963 -9.768  -16.559 -27.963 -9.768  CAL  DRN 30 
DRN CA0  CA0  C 0 1 N N N -18.698 -29.146 -9.794  -18.698 -29.146 -9.794  CA0  DRN 31 
DRN SAT  SAT  S 0 1 N N N -20.536 -29.245 -13.492 -20.536 -29.245 -13.492 SAT  DRN 32 
DRN NAB  NAB  N 0 1 N N N -22.704 -29.943 -12.011 -22.704 -29.943 -12.011 NAB  DRN 33 
DRN HBC  HBC  H 0 1 N N N -22.165 -30.437 -15.038 -22.164 -30.437 -15.038 HBC  DRN 34 
DRN HAB1 1HAB H 0 0 N N N -23.585 -30.405 -12.118 -23.585 -30.405 -12.118 HAB1 DRN 35 
DRN HAB2 2HAB H 0 0 N N N -22.327 -29.547 -11.174 -22.327 -29.546 -11.174 HAB2 DRN 36 
DRN HBF1 1HBF H 0 0 N N N -18.869 -27.864 -11.504 -18.869 -27.864 -11.504 HBF1 DRN 37 
DRN HBF2 2HBF H 0 0 N N N -20.421 -28.221 -10.673 -20.421 -28.221 -10.673 HBF2 DRN 38 
DRN HBE1 1HBE H 0 0 N N N -18.738 -30.246 -12.220 -18.738 -30.246 -12.220 HBE1 DRN 39 
DRN HBE2 2HBE H 0 0 N N N -20.364 -30.520 -11.453 -20.364 -30.520 -11.453 HBE2 DRN 40 
DRN HA01 1HA0 H 0 0 N N N -19.416 -29.411 -9.004  -19.416 -29.410 -9.004  HA01 DRN 41 
DRN HA02 2HA0 H 0 0 N N N -18.108 -30.024 -10.096 -18.108 -30.024 -10.096 HA02 DRN 42 
DRN HAY1 1HAY H 0 0 N N N -15.204 -26.558 -16.046 -15.204 -26.559 -16.046 HAY1 DRN 43 
DRN HAY2 2HAY H 0 0 N N N -13.676 -25.669 -15.730 -13.676 -25.669 -15.730 HAY2 DRN 44 
DRN HAY3 3HAY H 0 0 N N N -13.747 -27.448 -15.488 -13.747 -27.448 -15.488 HAY3 DRN 45 
DRN HAW  HAW  H 0 1 N N N -12.845 -26.536 -12.968 -12.845 -26.536 -12.968 HAW  DRN 46 
DRN HAF  HAF  H 0 1 N N N -17.181 -25.959 -15.372 -17.181 -25.959 -15.372 HAF  DRN 47 
DRN HAA  HAA  H 0 1 N N N -19.266 -25.444 -14.148 -19.266 -25.444 -14.148 HAA  DRN 48 
DRN HAB  HAB  H 0 1 N N N -19.240 -25.207 -11.681 -19.240 -25.207 -11.681 HAB  DRN 49 
DRN HAC  HAC  H 0 1 N N N -17.115 -25.471 -10.442 -17.115 -25.471 -10.442 HAC  DRN 50 
DRN HAU  HAU  H 0 1 N N N -11.814 -25.434 -8.332  -11.814 -25.434 -8.332  HAU  DRN 51 
DRN HAL  HAL  H 0 1 N N N -16.119 -28.526 -10.578 -16.119 -28.525 -10.578 HAL  DRN 52 
DRN HAP  HAP  H 0 1 N N N -15.914 -24.949 -7.006  -15.914 -24.949 -7.006  HAP  DRN 53 
DRN HAQ  HAQ  H 0 1 N N N -17.852 -24.555 -5.523  -17.852 -24.555 -5.523  HAQ  DRN 54 
DRN HAR  HAR  H 0 1 N N N -19.906 -25.901 -5.806  -19.906 -25.901 -5.806  HAR  DRN 55 
DRN HAS  HAS  H 0 1 N N N -20.007 -27.636 -7.556  -20.007 -27.636 -7.556  HAS  DRN 56 
# 
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 
DRN CBD NBC  DOUB N N 1  
DRN CBD SAT  SING N N 2  
DRN CBD NAB  SING N N 3  
DRN CBF CBE  SING N N 4  
DRN CBF CA0  SING N N 5  
DRN CBE SAT  SING N N 6  
DRN CAY NAH  SING N N 7  
DRN NAH CAW  SING N N 8  
DRN NAH CAE  SING N N 9  
DRN CAW CAG  DOUB N N 10 
DRN CAE CAF  SING N N 11 
DRN CAE CAD  DOUB N N 12 
DRN CAF CAA  DOUB N N 13 
DRN CAA CAB  SING N N 14 
DRN CAB CAC  DOUB N N 15 
DRN CAC CAD  SING Y N 16 
DRN CAD CAG  SING Y N 17 
DRN CAG CAI  SING Y N 18 
DRN CAI CAT  SING N N 19 
DRN CAI CAJ  DOUB Y N 20 
DRN CAT OAZ  DOUB Y N 21 
DRN CAT NAU  SING Y N 22 
DRN NAU CAV  SING N N 23 
DRN CAV OAX  DOUB Y N 24 
DRN CAV CAJ  SING N N 25 
DRN CAJ CAK  SING Y N 26 
DRN CAK CAM  SING N N 27 
DRN CAK CAL  DOUB Y N 28 
DRN CAM CAP  SING N N 29 
DRN CAM CAN  DOUB Y N 30 
DRN CAP CAQ  DOUB N N 31 
DRN CAQ CAR  SING N N 32 
DRN CAR CAS  DOUB N N 33 
DRN CAS CAN  SING N N 34 
DRN CAN NAO  SING N N 35 
DRN NAO CAL  SING N N 36 
DRN NAO CA0  SING N N 37 
DRN NBC HBC  SING N N 38 
DRN NAB HAB1 SING N N 39 
DRN NAB HAB2 SING N E 40 
DRN CBF HBF1 SING N N 41 
DRN CBF HBF2 SING N N 42 
DRN CBE HBE1 SING Y N 43 
DRN CBE HBE2 SING Y N 44 
DRN CA0 HA01 SING Y N 45 
DRN CA0 HA02 SING N N 46 
DRN CAY HAY1 SING Y N 47 
DRN CAY HAY2 SING N N 48 
DRN CAY HAY3 SING Y N 49 
DRN CAW HAW  SING N N 50 
DRN CAF HAF  SING Y N 51 
DRN CAA HAA  SING N N 52 
DRN CAB HAB  SING N N 53 
DRN CAC HAC  SING N N 54 
DRN NAU HAU  SING N N 55 
DRN CAL HAL  SING N N 56 
DRN CAP HAP  SING N N 57 
DRN CAQ HAQ  SING N N 58 
DRN CAR HAR  SING N N 59 
DRN CAS HAS  SING N N 60 
# 
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 
DRN SMILES           ACDLabs              10.04 O=C5C(c2c1ccccc1n(c2)C)=C(c4c3ccccc3n(c4)CCCSC(=[N@H])N)C(=O)N5                                                                                                                                            
DRN InChI            InChI                1.02b InChI=1/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)/f/h26,28H,27H2/b26-25- 
DRN InChIKey         InChI                1.02b DSXXEELGXBCYNQ-MQOYXJIJDA                                                                                                                                                                                  
DRN SMILES_CANONICAL CACTVS               3.341 Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(CCCSC(N)=N)c5ccccc45                                                                                                                                                  
DRN SMILES           CACTVS               3.341 Cn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4cn(CCCSC(N)=N)c5ccccc45                                                                                                                                                  
DRN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\SCCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)C                                                                                                                                            
DRN SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)SCCCn1cc(c2c1cccc2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)C                                                                                                                                               
# 
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 
DRN "SYSTEMATIC NAME" ACDLabs              10.04 "3-{3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indol-1-yl}propyl imidothiocarbamate" 
DRN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[3-[4-(1-methylindol-3-yl)-2,5-dioxo-pyrrol-3-yl]indol-1-yl]propylsulfanylmethanimidamide                      
# 
