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 2011-06-04 _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 Y 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 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" 330 InChI InChI 1.03 "InChI=1S/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)" 330 InChIKey InChI 1.03 AOGOZJCRIFBTTN-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 330 "Create component" 2006-10-20 PDBJ 330 "Modify aromatic_flag" 2011-06-04 RCSB 330 "Modify descriptor" 2011-06-04 RCSB #