data_BD4
# 
_chem_comp.id                                    BD4 
_chem_comp.name                                  6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H19 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-07 
_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                        321.373 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BD4 
_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        1WVX 
_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 
BD4 O23  O23  O 0 1 N N N 24.158 42.007 11.606 -4.730 -1.886 0.215  O23  BD4 1  
BD4 C20  C20  C 0 1 N N N 25.040 41.791 10.777 -3.902 -0.998 0.204  C20  BD4 2  
BD4 N21  N21  N 0 1 N N N 25.382 42.560 9.742  -4.147 0.307  0.418  N21  BD4 3  
BD4 C22  C22  C 0 1 N N N 26.420 42.097 9.045  -3.015 1.030  0.338  C22  BD4 4  
BD4 O24  O24  O 0 1 N N N 26.912 42.605 8.039  -2.931 2.233  0.486  O24  BD4 5  
BD4 C13  C13  C 0 1 Y N N 26.779 40.923 9.695  -1.894 0.118  0.040  C13  BD4 6  
BD4 C12  C12  C 0 1 Y N N 25.922 40.716 10.767 -2.457 -1.171 -0.045 C12  BD4 7  
BD4 C11  C11  C 0 1 Y N N 26.088 39.598 11.582 -1.646 -2.265 -0.318 C11  BD4 8  
BD4 C15  C15  C 0 1 N N N 25.145 39.357 12.764 -2.251 -3.643 -0.407 C15  BD4 9  
BD4 C10  C10  C 0 1 Y N N 27.117 38.693 11.327 -0.288 -2.098 -0.507 C10  BD4 10 
BD4 C8   C8   C 0 1 Y N N 27.983 38.915 10.260 0.288  -0.834 -0.428 C8   BD4 11 
BD4 C9   C9   C 0 1 Y N N 27.816 40.026 9.441  -0.523 0.286  -0.151 C9   BD4 12 
BD4 C5   C5   C 0 1 Y N N 28.832 40.030 8.500  0.373  1.454  -0.135 C5   BD4 13 
BD4 C6   C6   C 0 1 Y N N 29.107 40.946 7.487  0.170  2.815  0.085  C6   BD4 14 
BD4 C1   C1   C 0 1 Y N N 30.231 40.729 6.694  1.239  3.684  0.030  C1   BD4 15 
BD4 C14  C14  C 0 1 N N N 30.574 41.704 5.564  1.021  5.157  0.262  C14  BD4 16 
BD4 C2   C2   C 0 1 Y N N 31.053 39.626 6.914  2.514  3.208  -0.233 C2   BD4 17 
BD4 C3   C3   C 0 1 Y N N 30.769 38.711 7.927  2.730  1.863  -0.447 C3   BD4 18 
BD4 C4   C4   C 0 1 Y N N 29.648 38.925 8.719  1.664  0.970  -0.401 C4   BD4 19 
BD4 N7   N7   N 0 1 Y N N 29.073 38.325 9.765  1.590  -0.400 -0.573 N7   BD4 20 
BD4 C16  C16  C 0 1 N N N 29.611 37.078 10.331 2.732  -1.269 -0.867 C16  BD4 21 
BD4 C17  C17  C 0 1 N N N 30.923 37.310 11.087 3.350  -1.760 0.444  C17  BD4 22 
BD4 C18  C18  C 0 1 N N N 30.741 38.182 12.330 4.543  -2.667 0.137  C18  BD4 23 
BD4 N19  N19  N 0 1 N N N 32.021 38.273 13.049 5.137  -3.139 1.396  N19  BD4 24 
BD4 H21  H21  H 0 1 N N N 24.903 43.407 9.510  -5.024 0.678  0.604  H21  BD4 25 
BD4 H151 1H15 H 0 0 N N N 24.602 38.412 12.613 -2.240 -4.109 0.578  H151 BD4 26 
BD4 H152 2H15 H 0 0 N N N 24.426 40.186 12.834 -3.279 -3.565 -0.761 H152 BD4 27 
BD4 H153 3H15 H 0 0 N N N 25.729 39.299 13.694 -1.672 -4.249 -1.103 H153 BD4 28 
BD4 H10  H10  H 0 1 N N N 27.242 37.823 11.955 0.332  -2.956 -0.719 H10  BD4 29 
BD4 H6   H6   H 0 1 N N N 28.467 41.800 7.321  -0.821 3.188  0.296  H6   BD4 30 
BD4 H141 1H14 H 0 0 N N N 29.781 41.676 4.803  0.812  5.648  -0.689 H141 BD4 31 
BD4 H142 2H14 H 0 0 N N N 31.531 41.413 5.107  0.177  5.298  0.937  H142 BD4 32 
BD4 H143 3H14 H 0 0 N N N 30.656 42.723 5.970  1.917  5.592  0.705  H143 BD4 33 
BD4 H2   H2   H 0 1 N N N 31.923 39.478 6.291  3.345  3.896  -0.270 H2   BD4 34 
BD4 H3   H3   H 0 1 N N N 31.406 37.855 8.092  3.727  1.502  -0.651 H3   BD4 35 
BD4 H161 1H16 H 0 0 N N N 29.814 36.386 9.500  2.397  -2.125 -1.453 H161 BD4 36 
BD4 H162 2H16 H 0 0 N N N 28.871 36.662 11.030 3.478  -0.710 -1.433 H162 BD4 37 
BD4 H171 1H17 H 0 0 N N N 31.611 37.835 10.408 3.686  -0.905 1.031  H171 BD4 38 
BD4 H172 2H17 H 0 0 N N N 31.320 36.334 11.402 2.605  -2.319 1.010  H172 BD4 39 
BD4 H181 1H18 H 0 0 N N N 29.980 37.735 12.986 4.208  -3.523 -0.449 H181 BD4 40 
BD4 H182 2H18 H 0 0 N N N 30.415 39.189 12.029 5.289  -2.108 -0.429 H182 BD4 41 
BD4 H191 1H19 H 0 0 N N N 32.036 39.109 13.598 5.915  -3.730 1.146  H191 BD4 42 
BD4 H192 2H19 H 0 0 N N N 32.773 38.294 12.390 5.524  -2.328 1.855  H192 BD4 43 
# 
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 
BD4 O23 C20  DOUB N N 1  
BD4 C20 N21  SING N N 2  
BD4 C20 C12  SING N N 3  
BD4 N21 C22  SING N N 4  
BD4 N21 H21  SING N N 5  
BD4 C22 O24  DOUB N N 6  
BD4 C22 C13  SING N N 7  
BD4 C13 C12  DOUB Y N 8  
BD4 C13 C9   SING Y N 9  
BD4 C12 C11  SING Y N 10 
BD4 C11 C15  SING N N 11 
BD4 C11 C10  DOUB Y N 12 
BD4 C15 H151 SING N N 13 
BD4 C15 H152 SING N N 14 
BD4 C15 H153 SING N N 15 
BD4 C10 C8   SING Y N 16 
BD4 C10 H10  SING N N 17 
BD4 C8  C9   DOUB Y N 18 
BD4 C8  N7   SING Y N 19 
BD4 C9  C5   SING Y N 20 
BD4 C5  C6   SING Y N 21 
BD4 C5  C4   DOUB Y N 22 
BD4 C6  C1   DOUB Y N 23 
BD4 C6  H6   SING N N 24 
BD4 C1  C14  SING N N 25 
BD4 C1  C2   SING Y N 26 
BD4 C14 H141 SING N N 27 
BD4 C14 H142 SING N N 28 
BD4 C14 H143 SING N N 29 
BD4 C2  C3   DOUB Y N 30 
BD4 C2  H2   SING N N 31 
BD4 C3  C4   SING Y N 32 
BD4 C3  H3   SING N N 33 
BD4 C4  N7   SING Y N 34 
BD4 N7  C16  SING N N 35 
BD4 C16 C17  SING N N 36 
BD4 C16 H161 SING N N 37 
BD4 C16 H162 SING N N 38 
BD4 C17 C18  SING N N 39 
BD4 C17 H171 SING N N 40 
BD4 C17 H172 SING N N 41 
BD4 C18 N19  SING N N 42 
BD4 C18 H181 SING N N 43 
BD4 C18 H182 SING N N 44 
BD4 N19 H191 SING N N 45 
BD4 N19 H192 SING N N 46 
# 
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 
BD4 SMILES           ACDLabs              10.04 O=C4c3c2c1cc(ccc1n(c2cc(c3C(=O)N4)C)CCCN)C                                                                                                    
BD4 InChI            InChI                1.02b InChI=1/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)/f/h21H 
BD4 InChIKey         InChI                1.02b PKPNSCZPIWCHMW-PKSOQXRJCN                                                                                                                     
BD4 SMILES_CANONICAL CACTVS               3.341 Cc1ccc2n(CCCN)c3cc(C)c4C(=O)NC(=O)c4c3c2c1                                                                                                    
BD4 SMILES           CACTVS               3.341 Cc1ccc2n(CCCN)c3cc(C)c4C(=O)NC(=O)c4c3c2c1                                                                                                    
BD4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1ccc2c(c1)c3c(n2CCCN)cc(c4c3C(=O)NC4=O)C                                                                                                    
BD4 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1ccc2c(c1)c3c(n2CCCN)cc(c4c3C(=O)NC4=O)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 
BD4 "SYSTEMATIC NAME" ACDLabs              10.04 6-(3-aminopropyl)-4,9-dimethylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione 
BD4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-(3-aminopropyl)-4,9-dimethyl-pyrrolo[3,4-c]carbazole-1,3-dione       
# 
