data_330
# 
_chem_comp.id                                    330 
_chem_comp.name                                  9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H20 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-20 
_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                        416.426 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     330 
_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        ? 
_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 
330 C1   C1   C 0 1 Y N N 2.915  53.867 26.462 -0.967 -6.810  1.424  C1   330 1  
330 C2   C2   C 0 1 Y N N 2.906  53.923 27.752 -1.469 -7.407  2.584  C2   330 2  
330 C3   C3   C 0 1 Y N N 4.269  54.368 28.104 -1.841 -6.584  3.623  C3   330 3  
330 C4   C4   C 0 1 Y N N 5.207  54.673 27.003 -1.738 -5.195  3.562  C4   330 4  
330 C5   C5   C 0 1 N N N 6.459  55.065 27.668 -2.221 -4.662  4.834  C5   330 5  
330 C6   C6   C 0 1 N N N 5.111  54.638 29.305 -2.389 -6.945  4.929  C6   330 6  
330 C7   C7   C 0 1 Y N N 1.900  53.610 28.839 -1.577 -8.848  2.649  C7   330 7  
330 C8   C8   C 0 1 Y N N 1.659  54.646 29.726 -2.740 -9.501  2.235  C8   330 8  
330 C9   C9   C 0 1 Y N N 0.762  54.472 30.803 -2.826 -10.891 2.308  C9   330 9  
330 C10  C10  C 0 1 Y N N 0.127  53.219 31.007 -1.748 -11.632 2.794  C10  330 10 
330 C11  C11  C 0 1 Y N N 0.346  52.186 30.087 -0.585 -10.982 3.207  C11  330 11 
330 C12  C12  C 0 1 Y N N 1.268  52.369 29.004 -0.500 -9.591  3.135  C12  330 12 
330 C13  C13  C 0 1 Y N N 4.853  54.467 25.565 -1.241 -4.554  2.421  C13  330 13 
330 C14  C14  C 0 1 Y N N 3.569  54.038 25.346 -0.864 -5.403  1.367  C14  330 14 
330 C15  C15  C 0 1 Y N N 5.470  54.690 24.338 -0.989 -3.209  1.990  C15  330 15 
330 C16  C16  C 0 1 Y N N 4.475  54.305 23.337 -0.471 -3.279  0.694  C16  330 16 
330 C17  C17  C 0 1 Y N N 6.747  55.088 24.013 -1.147 -1.928  2.565  C17  330 17 
330 C18  C18  C 0 1 Y N N 4.810  54.394 21.920 -0.106 -2.147  -0.046 C18  330 18 
330 C19  C19  C 0 1 Y N N 7.066  55.177 22.669 -0.787 -0.787  1.837  C19  330 19 
330 C20  C20  C 0 1 Y N N 6.170  54.838 21.635 -0.274 -0.897  0.549  C20  330 20 
330 C21  C21  C 0 1 N N N 2.029  53.465 23.534 0.078  -5.099  -0.927 C21  330 21 
330 C22  C22  C 0 1 N N N 2.372  52.104 22.904 -1.011 -5.234  -1.991 C22  330 22 
330 C23  C23  C 0 1 N N N 1.696  50.951 23.662 -0.481 -5.695  -3.343 C23  330 23 
330 O1   O1   O 0 1 N N N 7.491  55.492 27.066 -2.279 -3.488  5.143  O1   330 24 
330 N1   N1   N 0 1 N N N 6.366  55.090 29.036 -2.586 -5.756  5.584  N1   330 25 
330 O2   O2   O 0 1 N N N 4.641  54.502 30.478 -2.611 -8.074  5.325  O2   330 26 
330 O3   O3   O 0 1 N N N 8.299  55.586 22.368 -0.942 0.445   2.400  O3   330 27 
330 O5   O5   O 0 1 N N N 2.280  55.876 29.587 -3.810 -8.802  1.758  O5   330 28 
330 C24  C24  C 0 1 N N N 1.928  56.916 30.574 -3.848 -8.558  0.354  C24  330 29 
330 N2   N2   N 0 1 Y N N 3.309  53.961 24.035 -0.407 -4.605  0.347  N2   330 30 
330 O4   O4   O 0 1 N N N 2.047  49.653 23.069 -1.573 -5.808  -4.247 O4   330 31 
330 H1   H1   H 0 1 N N N 1.933  53.520 26.176 -0.659 -7.415  0.575  H1   330 32 
330 H9   H9   H 0 1 N N N 0.559  55.294 31.473 -3.728 -11.404 1.987  H9   330 33 
330 H10  H10  H 0 1 N N N -0.517 53.064 31.860 -1.814 -12.714 2.849  H10  330 34 
330 H11  H11  H 0 1 N N N -0.181 51.249 30.193 0.254  -11.559 3.584  H11  330 35 
330 H12  H12  H 0 1 N N N 1.474  51.558 28.321 0.414  -9.101  3.461  H12  330 36 
330 H17  H17  H 0 1 N N N 7.473  55.322 24.778 -1.543 -1.809  3.567  H17  330 37 
330 H18  H18  H 0 1 N N N 4.104  54.149 21.140 0.294  -2.229  -1.052 H18  330 38 
330 H20  H20  H 0 1 N N N 6.498  54.909 20.608 0.002  -0.003  -0.006 H20  330 39 
330 H211 1H21 H 0 0 N N N 1.598  54.152 22.790 0.579  -6.059  -0.759 H211 330 40 
330 H212 2H21 H 0 0 N N N 1.273  53.380 24.328 0.847  -4.394  -1.267 H212 330 41 
330 H221 1H22 H 0 0 N N N 2.023  52.097 21.861 -1.504 -4.262  -2.119 H221 330 42 
330 H222 2H22 H 0 0 N N N 3.462  51.962 22.954 -1.798 -5.921  -1.657 H222 330 43 
330 H231 1H23 H 0 0 N N N 2.031  50.967 24.710 0.002  -6.674  -3.268 H231 330 44 
330 H232 2H23 H 0 0 N N N 0.606  51.082 23.600 0.234  -4.973  -3.750 H232 330 45 
330 HN1  HN1  H 0 1 N N N 7.065  55.377 29.691 -2.961 -5.690  6.524  HN1  330 46 
330 HO3  HO3  H 0 1 N N N 8.380  55.683 21.426 -1.874 0.598   2.618  HO3  330 47 
330 H241 1H24 H 0 0 N N N 1.840  56.461 31.572 -4.000 -9.502  -0.176 H241 330 48 
330 H242 2H24 H 0 0 N N N 2.713  57.686 30.590 -2.909 -8.097  0.037  H242 330 49 
330 H243 3H24 H 0 0 N N N 0.968  57.376 30.295 -4.677 -7.882  0.133  H243 330 50 
330 HO4  HO4  H 0 1 N N N 2.123  49.745 22.127 -2.143 -5.037  -4.093 HO4  330 51 
# 
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 
330 C1  C14  SING Y N 1  
330 C1  C2   DOUB Y N 2  
330 C1  H1   SING N N 3  
330 C2  C3   SING Y N 4  
330 C2  C7   SING N N 5  
330 C3  C4   DOUB Y N 6  
330 C3  C6   SING N N 7  
330 C4  C13  SING Y N 8  
330 C4  C5   SING N N 9  
330 C5  O1   DOUB N N 10 
330 C5  N1   SING N N 11 
330 C6  N1   SING N N 12 
330 C6  O2   DOUB N N 13 
330 C7  C12  DOUB Y N 14 
330 C7  C8   SING Y N 15 
330 C8  O5   SING N N 16 
330 C8  C9   DOUB Y N 17 
330 C9  C10  SING Y N 18 
330 C9  H9   SING N N 19 
330 C10 C11  DOUB Y N 20 
330 C10 H10  SING N N 21 
330 C11 C12  SING Y N 22 
330 C11 H11  SING N N 23 
330 C12 H12  SING N N 24 
330 C13 C15  SING Y N 25 
330 C13 C14  DOUB Y N 26 
330 C14 N2   SING Y N 27 
330 C15 C16  DOUB Y N 28 
330 C15 C17  SING Y N 29 
330 C16 C18  SING Y N 30 
330 C16 N2   SING Y N 31 
330 C17 C19  DOUB Y N 32 
330 C17 H17  SING N N 33 
330 C18 C20  DOUB Y N 34 
330 C18 H18  SING N N 35 
330 C19 C20  SING Y N 36 
330 C19 O3   SING N N 37 
330 C20 H20  SING N N 38 
330 C21 C22  SING N N 39 
330 C21 N2   SING N N 40 
330 C21 H211 SING N N 41 
330 C21 H212 SING N N 42 
330 C22 C23  SING N N 43 
330 C22 H221 SING N N 44 
330 C22 H222 SING N N 45 
330 C23 O4   SING N N 46 
330 C23 H231 SING N N 47 
330 C23 H232 SING N N 48 
330 N1  HN1  SING N N 49 
330 O3  HO3  SING N N 50 
330 O5  C24  SING N N 51 
330 C24 H241 SING N N 52 
330 C24 H242 SING N N 53 
330 C24 H243 SING N N 54 
330 O4  HO4  SING N N 55 
# 
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 
330 SMILES           ACDLabs              10.04 O=C5c4c2c1cc(O)ccc1n(c2cc(c3ccccc3OC)c4C(=O)N5)CCCO                                                                                                                           
330 InChI            InChI                1.02b InChI=1/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)/f/h25H 
330 InChIKey         InChI                1.02b AOGOZJCRIFBTTN-LNNLXFCOCX                                                                                                                                                     
330 SMILES_CANONICAL CACTVS               3.341 COc1ccccc1c2cc3n(CCCO)c4ccc(O)cc4c3c5C(=O)NC(=O)c25                                                                                                                           
330 SMILES           CACTVS               3.341 COc1ccccc1c2cc3n(CCCO)c4ccc(O)cc4c3c5C(=O)NC(=O)c25                                                                                                                           
330 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccccc1c2cc3c(c4cc(ccc4n3CCCO)O)c5c2C(=O)NC5=O                                                                                                                             
330 SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccccc1c2cc3c(c4cc(ccc4n3CCCO)O)c5c2C(=O)NC5=O                                                                                                                             
# 
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 
330 "SYSTEMATIC NAME" ACDLabs              10.04 9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione 
330 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo[3,4-c]carbazole-1,3-dione        
# 
