data_61E
# 
_chem_comp.id                                    61E 
_chem_comp.name                                  4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H24 Cl N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-12-06 
_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                        477.939 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     61E 
_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        3BIZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
61E C26  C26  C  0 1 N N N 8.818  52.804 16.363 9.846  2.512  -0.202 C26  61E 1  
61E N3   N3   N  0 1 N N N 7.391  53.105 16.658 9.131  1.247  0.016  N3   61E 2  
61E C25  C25  C  0 1 N N N 6.660  53.031 15.330 9.544  0.619  1.278  C25  61E 3  
61E C24  C24  C  0 1 N N N 7.225  54.376 17.488 7.677  1.452  -0.020 C24  61E 4  
61E C23  C23  C  0 1 N N N 5.736  54.923 17.525 6.971  0.094  -0.040 C23  61E 5  
61E C22  C22  C  0 1 N N N 4.999  54.779 18.903 5.456  0.308  -0.077 C22  61E 6  
61E O4   O4   O  0 1 N N N 6.020  54.923 19.978 4.797  -0.960 -0.096 O4   61E 7  
61E C20  C20  C  0 1 Y N N 5.641  54.733 21.295 3.438  -0.949 -0.130 C20  61E 8  
61E C18  C18  C  0 1 Y N N 4.319  54.337 21.671 2.762  0.257  -0.144 C18  61E 9  
61E C19  C19  C  0 1 Y N N 6.647  54.981 22.258 2.735  -2.154 -0.156 C19  61E 10 
61E O3   O3   O  0 1 N N N 7.806  55.281 21.876 3.411  -3.335 -0.147 O3   61E 11 
61E C17  C17  C  0 1 Y N N 6.332  54.773 23.635 1.356  -2.150 -0.190 C17  61E 12 
61E C15  C15  C  0 1 Y N N 5.013  54.444 24.023 0.666  -0.937 -0.199 C15  61E 13 
61E C16  C16  C  0 1 Y N N 4.009  54.199 23.041 1.372  0.276  -0.178 C16  61E 14 
61E N2   N2   N  0 1 Y N N 2.885  53.859 23.686 0.457  1.316  -0.197 N2   61E 15 
61E C21  C21  C  0 1 N N N 1.533  53.503 23.080 0.806  2.739  -0.185 C21  61E 16 
61E C14  C14  C  0 1 Y N N 3.074  53.898 24.991 -0.832 0.821  -0.230 C14  61E 17 
61E C1   C1   C  0 1 Y N N 2.170  53.541 26.018 -2.068 1.452  -0.258 C1   61E 18 
61E C13  C13  C  0 1 Y N N 4.405  54.254 25.255 -0.764 -0.589 -0.232 C13  61E 19 
61E C4   C4   C  0 1 Y N N 4.862  54.312 26.611 -1.937 -1.345 -0.266 C4   61E 20 
61E C5   C5   C  0 1 N N N 6.068  54.606 27.280 -2.233 -2.790 -0.284 C5   61E 21 
61E O1   O1   O  0 1 N N N 7.098  55.005 26.746 -1.410 -3.683 -0.269 O1   61E 22 
61E N1   N1   N  0 1 N N N 5.960  54.515 28.638 -3.568 -2.953 -0.318 N1   61E 23 
61E C6   C6   C  0 1 N N N 4.728  54.126 28.874 -4.198 -1.764 -0.326 C6   61E 24 
61E O2   O2   O  0 1 N N N 4.317  53.928 30.015 -5.402 -1.600 -0.354 O2   61E 25 
61E C3   C3   C  0 1 Y N N 3.948  53.993 27.643 -3.186 -0.695 -0.293 C3   61E 26 
61E C2   C2   C  0 1 Y N N 2.596  53.638 27.342 -3.244 0.704  -0.288 C2   61E 27 
61E C7   C7   C  0 1 Y N N 1.638  53.376 28.358 -4.556 1.390  -0.318 C7   61E 28 
61E C12  C12  C  0 1 Y N N 0.986  52.103 28.420 -4.914 2.169  -1.417 C12  61E 29 
61E C11  C11  C  0 1 Y N N 0.027  51.903 29.441 -6.138 2.806  -1.439 C11  61E 30 
61E C10  C10  C  0 1 Y N N -0.261 52.874 30.430 -7.010 2.673  -0.373 C10  61E 31 
61E C9   C9   C  0 1 Y N N 0.350  54.151 30.378 -6.662 1.902  0.721  C9   61E 32 
61E C8   C8   C  0 1 Y N N 1.264  54.418 29.303 -5.442 1.255  0.752  C8   61E 33 
61E CL1  CL1  CL 0 0 N N N 1.898  56.029 29.367 -5.009 0.281  2.123  CL1  61E 34 
61E H26  H26  H  0 1 N N N 8.960  52.730 15.275 10.921 2.332  -0.171 H26  61E 35 
61E H26A H26A H  0 0 N N N 9.452  53.609 16.761 9.574  2.920  -1.175 H26A 61E 36 
61E H26B H26B H  0 0 N N N 9.096  51.850 16.835 9.574  3.222  0.579  H26B 61E 37 
61E H25  H25  H  0 1 N N N 5.575  53.013 15.509 9.324  1.292  2.107  H25  61E 38 
61E H25A H25A H  0 0 N N N 6.917  53.910 14.721 8.999  -0.315 1.414  H25A 61E 39 
61E H25B H25B H  0 0 N N N 6.959  52.116 14.798 10.614 0.415  1.250  H25B 61E 40 
61E H24  H24  H  0 1 N N N 7.533  54.153 18.520 7.367  2.009  0.864  H24  61E 41 
61E H24A H24A H  0 0 N N N 7.844  55.154 17.017 7.411  2.013  -0.915 H24A 61E 42 
61E H23  H23  H  0 1 N N N 5.770  55.994 17.278 7.281  -0.463 -0.924 H23  61E 43 
61E H23A H23A H  0 0 N N N 5.168  54.312 16.808 7.237  -0.467 0.855  H23A 61E 44 
61E H22  H22  H  0 1 N N N 4.231  55.560 19.004 5.146  0.865  0.807  H22  61E 45 
61E H22A H22A H  0 0 N N N 4.501  53.801 18.973 5.190  0.869  -0.973 H22A 61E 46 
61E H18  H18  H  0 1 N N N 3.569  54.146 20.918 3.314  1.185  -0.128 H18  61E 47 
61E HO3  HO3  H  0 1 N N N 7.818  55.357 20.929 3.585  -3.683 0.738  HO3  61E 48 
61E H17  H17  H  0 1 N N N 7.105  54.867 24.383 0.812  -3.083 -0.210 H17  61E 49 
61E H21  H21  H  0 1 N N N 0.783  53.417 23.880 0.918  3.094  -1.209 H21  61E 50 
61E H21A H21A H  0 0 N N N 1.228  54.291 22.375 0.016  3.303  0.311  H21A 61E 51 
61E H21B H21B H  0 0 N N N 1.611  52.544 22.547 1.745  2.878  0.352  H21B 61E 52 
61E H1   H1   H  0 1 N N N 1.172  53.201 25.782 -2.119 2.531  -0.255 H1   61E 53 
61E HN1  HN1  H  0 1 N N N 6.672  54.705 29.314 -4.016 -3.812 -0.336 HN1  61E 54 
61E H12  H12  H  0 1 N N N 1.218  51.322 27.711 -4.235 2.274  -2.250 H12  61E 55 
61E H11  H11  H  0 1 N N N -0.510 50.966 29.467 -6.416 3.410  -2.290 H11  61E 56 
61E H10  H10  H  0 1 N N N -0.950 52.640 31.228 -7.967 3.174  -0.396 H10  61E 57 
61E H9   H9   H  0 1 N N N 0.135  54.901 31.124 -7.346 1.802  1.550  H9   61E 58 
# 
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 
61E C26 N3   SING N N 1  
61E N3  C25  SING N N 2  
61E N3  C24  SING N N 3  
61E C24 C23  SING N N 4  
61E C23 C22  SING N N 5  
61E C22 O4   SING N N 6  
61E O4  C20  SING N N 7  
61E C20 C18  DOUB N N 8  
61E C20 C19  SING N N 9  
61E C18 C16  SING N N 10 
61E C19 O3   SING N N 11 
61E C19 C17  DOUB N N 12 
61E C17 C15  SING N N 13 
61E C15 C16  DOUB N N 14 
61E C15 C13  SING N N 15 
61E C16 N2   SING N N 16 
61E N2  C21  SING N N 17 
61E N2  C14  SING N N 18 
61E C14 C1   DOUB N N 19 
61E C14 C13  SING Y N 20 
61E C1  C2   SING Y N 21 
61E C13 C4   DOUB Y N 22 
61E C4  C5   SING N N 23 
61E C4  C3   SING N N 24 
61E C5  O1   DOUB Y N 25 
61E C5  N1   SING N N 26 
61E N1  C6   SING Y N 27 
61E C6  O2   DOUB N N 28 
61E C6  C3   SING Y N 29 
61E C3  C2   DOUB Y N 30 
61E C2  C7   SING Y N 31 
61E C7  C12  DOUB N N 32 
61E C7  C8   SING Y N 33 
61E C12 C11  SING N N 34 
61E C11 C10  DOUB N N 35 
61E C10 C9   SING N N 36 
61E C9  C8   DOUB Y N 37 
61E C8  CL1  SING Y N 38 
61E C26 H26  SING Y N 39 
61E C26 H26A SING N N 40 
61E C26 H26B SING Y N 41 
61E C25 H25  SING N N 42 
61E C25 H25A SING Y N 43 
61E C25 H25B SING N N 44 
61E C24 H24  SING N N 45 
61E C24 H24A SING N N 46 
61E C23 H23  SING N N 47 
61E C23 H23A SING N N 48 
61E C22 H22  SING N N 49 
61E C22 H22A SING Y N 50 
61E C18 H18  SING N N 51 
61E O3  HO3  SING Y N 52 
61E C17 H17  SING Y N 53 
61E C21 H21  SING Y N 54 
61E C21 H21A SING N N 55 
61E C21 H21B SING Y N 56 
61E C1  H1   SING N N 57 
61E N1  HN1  SING Y N 58 
61E C12 H12  SING N N 59 
61E C11 H11  SING Y N 60 
61E C10 H10  SING N N 61 
61E C9  H9   SING N N 62 
# 
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 
61E SMILES           ACDLabs              10.04 Clc1ccccc1c4c5c(c3c2cc(O)c(OCCCN(C)C)cc2n(c3c4)C)C(=O)NC5=O                                                                                                                             
61E InChI            InChI                1.02b InChI=1/C26H24ClN3O4/c1-29(2)9-6-10-34-21-13-18-16(12-20(21)31)22-19(30(18)3)11-15(14-7-4-5-8-17(14)27)23-24(22)26(33)28-25(23)32/h4-5,7-8,11-13,31H,6,9-10H2,1-3H3,(H,28,32,33)/f/h28H 
61E InChIKey         InChI                1.02b ZWRDUCSPTGMSHB-LBOYIXSDCM                                                                                                                                                               
61E SMILES_CANONICAL CACTVS               3.341 CN(C)CCCOc1cc2n(C)c3cc(c4ccccc4Cl)c5C(=O)NC(=O)c5c3c2cc1O                                                                                                                               
61E SMILES           CACTVS               3.341 CN(C)CCCOc1cc2n(C)c3cc(c4ccccc4Cl)c5C(=O)NC(=O)c5c3c2cc1O                                                                                                                               
61E SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1c2cc(c3c(c2c4c1cc(c(c4)O)OCCCN(C)C)C(=O)NC3=O)c5ccccc5Cl                                                                                                                             
61E SMILES           "OpenEye OEToolkits" 1.5.0 Cn1c2cc(c3c(c2c4c1cc(c(c4)O)OCCCN(C)C)C(=O)NC3=O)c5ccccc5Cl                                                                                                                             
# 
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 
61E "SYSTEMATIC NAME" ACDLabs              10.04 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione 
61E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(2-chlorophenyl)-8-(3-dimethylaminopropoxy)-9-hydroxy-6-methyl-pyrrolo[3,4-c]carbazole-1,3-dione         
# 
