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 2011-06-04 _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 Y N 8 61E C20 C19 SING Y N 9 61E C18 C16 SING Y N 10 61E C19 O3 SING N N 11 61E C19 C17 DOUB Y N 12 61E C17 C15 SING Y N 13 61E C15 C16 DOUB Y N 14 61E C15 C13 SING Y N 15 61E C16 N2 SING Y N 16 61E N2 C21 SING N N 17 61E N2 C14 SING Y N 18 61E C14 C1 DOUB Y 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 Y N 24 61E C5 O1 DOUB N N 25 61E C5 N1 SING N N 26 61E N1 C6 SING N N 27 61E C6 O2 DOUB N N 28 61E C6 C3 SING N N 29 61E C3 C2 DOUB Y N 30 61E C2 C7 SING Y N 31 61E C7 C12 DOUB Y N 32 61E C7 C8 SING Y N 33 61E C12 C11 SING Y N 34 61E C11 C10 DOUB Y N 35 61E C10 C9 SING Y N 36 61E C9 C8 DOUB Y N 37 61E C8 CL1 SING N N 38 61E C26 H26 SING N N 39 61E C26 H26A SING N N 40 61E C26 H26B SING N N 41 61E C25 H25 SING N N 42 61E C25 H25A SING N 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 N N 50 61E C18 H18 SING N N 51 61E O3 HO3 SING N N 52 61E C17 H17 SING N N 53 61E C21 H21 SING N N 54 61E C21 H21A SING N N 55 61E C21 H21B SING N N 56 61E C1 H1 SING N N 57 61E N1 HN1 SING N N 58 61E C12 H12 SING N N 59 61E C11 H11 SING N 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 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" 61E InChI InChI 1.03 "InChI=1S/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)" 61E InChIKey InChI 1.03 ZWRDUCSPTGMSHB-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 61E "Create component" 2007-12-06 PDBJ 61E "Modify aromatic_flag" 2011-06-04 RCSB 61E "Modify descriptor" 2011-06-04 RCSB #