data_0CE # _chem_comp.id 0CE _chem_comp.name "2-methyl-11-(1-methylethyl)-8-[(2S)-tetrahydro-2H-pyran-2-yl]-2,11,12,13-tetrahydro-4H-indazolo[5,4-a]pyrrolo[3,4-c]carbazol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H28 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-13 _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 452.548 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0CE _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 3L8P _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 0CE C1 C1 C 0 1 Y N N 18.593 73.680 41.143 -0.053 0.313 -0.057 C1 0CE 1 0CE N1 N1 N 0 1 Y N N 12.477 75.371 42.203 6.158 -0.739 -0.234 N1 0CE 2 0CE O1 O1 O 0 1 N N N 16.793 78.055 42.027 3.571 3.388 -0.012 O1 0CE 3 0CE C2 C2 C 0 1 Y N N 17.421 72.857 41.090 0.666 -0.910 -0.022 C2 0CE 4 0CE N2 N2 N 0 1 Y N N 12.827 76.656 42.025 6.368 0.617 0.063 N2 0CE 5 0CE O2 O2 O 0 1 N N N 23.828 72.380 39.011 -6.079 0.146 -0.991 O2 0CE 6 0CE C3 C3 C 0 1 Y N N 16.120 73.479 41.314 2.050 -0.904 0.019 C3 0CE 7 0CE N3 N3 N 0 1 N N N 18.909 77.327 41.742 1.309 3.692 -0.046 N3 0CE 8 0CE C4 C4 C 0 1 Y N N 16.038 74.923 41.570 2.739 0.323 -0.004 C4 0CE 9 0CE N4 N4 N 0 1 Y N N 17.785 71.515 40.819 -0.247 -1.953 -0.037 N4 0CE 10 0CE C5 C5 C 0 1 Y N N 14.625 75.511 41.788 4.216 0.268 -0.025 C5 0CE 11 0CE C6 C6 C 0 1 Y N N 13.490 74.634 42.079 4.886 -0.958 -0.298 C6 0CE 12 0CE C7 C7 C 0 1 Y N N 14.105 76.749 41.777 5.165 1.220 0.184 C7 0CE 13 0CE C8 C8 C 0 1 N N N 11.902 77.773 42.103 7.671 1.268 0.215 C8 0CE 14 0CE C9 C9 C 0 1 N N N 13.611 73.145 42.191 4.117 -2.216 -0.613 C9 0CE 15 0CE C10 C10 C 0 1 N N N 14.782 72.662 41.280 2.790 -2.207 0.141 C10 0CE 16 0CE C11 C11 C 0 1 Y N N 17.250 75.687 41.603 2.049 1.527 -0.024 C11 0CE 17 0CE C12 C12 C 0 1 Y N N 18.517 75.087 41.397 0.638 1.528 -0.049 C12 0CE 18 0CE C13 C13 C 0 1 N N N 19.650 76.111 41.481 0.240 2.942 -0.060 C13 0CE 19 0CE C14 C14 C 0 1 N N N 17.592 77.153 41.817 2.435 2.956 -0.026 C14 0CE 20 0CE C15 C15 C 0 1 N N N 17.183 70.525 39.853 0.104 -3.375 -0.009 C15 0CE 21 0CE C16 C16 C 0 1 N N N 16.246 69.463 40.494 0.714 -3.724 1.350 C16 0CE 22 0CE C17 C17 C 0 1 N N N 16.484 71.179 38.617 -1.154 -4.216 -0.235 C17 0CE 23 0CE C18 C18 C 0 1 Y N N 19.159 71.557 40.709 -1.527 -1.462 -0.080 C18 0CE 24 0CE C19 C19 C 0 1 Y N N 19.694 72.848 40.896 -1.467 -0.048 -0.092 C19 0CE 25 0CE C20 C20 C 0 1 Y N N 21.102 73.086 40.813 -2.625 0.732 -0.133 C20 0CE 26 0CE C21 C21 C 0 1 Y N N 21.980 71.980 40.532 -3.833 0.056 -0.157 C21 0CE 27 0CE C22 C22 C 0 1 N N S 23.504 72.108 40.405 -5.115 0.845 -0.201 C22 0CE 28 0CE C23 C23 C 0 1 N N N 24.218 73.180 41.291 -5.655 1.023 1.221 C23 0CE 29 0CE C24 C24 C 0 1 N N N 25.750 73.122 41.042 -6.989 1.774 1.162 C24 0CE 30 0CE C25 C25 C 0 1 N N N 26.043 73.370 39.534 -7.959 1.000 0.264 C25 0CE 31 0CE C26 C26 C 0 1 N N N 25.245 72.331 38.688 -7.330 0.824 -1.120 C26 0CE 32 0CE C27 C27 C 0 1 Y N N 21.434 70.687 40.347 -3.894 -1.327 -0.141 C27 0CE 33 0CE C28 C28 C 0 1 Y N N 20.042 70.452 40.431 -2.756 -2.117 -0.109 C28 0CE 34 0CE H7 H7 H 0 1 N N N 14.650 77.663 41.595 4.989 2.263 0.405 H7 0CE 35 0CE H8 H8 H 0 1 N N N 10.892 77.399 42.327 8.003 1.649 -0.751 H8 0CE 36 0CE H8A H8A H 0 1 N N N 12.223 78.460 42.900 7.584 2.095 0.921 H8A 0CE 37 0CE H8B H8B H 0 1 N N N 11.890 78.307 41.141 8.397 0.546 0.590 H8B 0CE 38 0CE H9 H9 H 0 1 N N N 13.817 72.868 43.236 3.925 -2.265 -1.685 H9 0CE 39 0CE H9A H9A H 0 1 N N N 12.672 72.672 41.868 4.702 -3.084 -0.309 H9A 0CE 40 0CE H10 H10 H 0 1 N N N 14.414 72.698 40.244 2.986 -2.401 1.196 H10 0CE 41 0CE H10A H10A H 0 0 N N N 15.028 71.637 41.595 2.160 -3.006 -0.249 H10A 0CE 42 0CE H13 H13 H 0 1 N N N 20.715 75.966 41.374 -0.777 3.304 -0.076 H13 0CE 43 0CE H15 H15 H 0 1 N N N 18.074 69.989 39.494 0.828 -3.586 -0.797 H15 0CE 44 0CE H16 H16 H 0 1 N N N 15.861 68.793 39.711 -0.052 -3.647 2.122 H16 0CE 45 0CE H16A H16A H 0 0 N N N 16.810 68.876 41.234 1.102 -4.742 1.324 H16A 0CE 46 0CE H16B H16B H 0 0 N N N 15.405 69.969 40.990 1.525 -3.031 1.573 H16B 0CE 47 0CE H17 H17 H 0 1 N N N 16.075 70.391 37.967 -1.689 -3.843 -1.108 H17 0CE 48 0CE H17A H17A H 0 0 N N N 15.668 71.832 38.960 -0.872 -5.256 -0.398 H17A 0CE 49 0CE H17B H17B H 0 0 N N N 17.218 71.774 38.054 -1.799 -4.147 0.642 H17B 0CE 50 0CE H20 H20 H 0 1 N N N 21.500 74.079 40.959 -2.580 1.811 -0.145 H20 0CE 51 0CE H22 H22 H 0 1 N N N 23.886 71.147 40.779 -4.925 1.824 -0.642 H22 0CE 52 0CE H23 H23 H 0 1 N N N 23.842 74.180 41.030 -5.808 0.045 1.677 H23 0CE 53 0CE H23A H23A H 0 0 N N N 24.011 72.975 42.352 -4.940 1.595 1.813 H23A 0CE 54 0CE H24 H24 H 0 1 N N N 26.248 73.896 41.644 -7.406 1.855 2.166 H24 0CE 55 0CE H24A H24A H 0 0 N N N 26.130 72.131 41.331 -6.828 2.771 0.751 H24A 0CE 56 0CE H25 H25 H 0 1 N N N 25.732 74.389 39.259 -8.158 0.022 0.701 H25 0CE 57 0CE H25A H25A H 0 0 N N N 27.120 73.255 39.342 -8.892 1.556 0.172 H25A 0CE 58 0CE H26 H26 H 0 1 N N N 25.627 71.323 38.905 -7.169 1.802 -1.574 H26 0CE 59 0CE H26A H26A H 0 0 N N N 25.377 72.561 37.620 -7.998 0.237 -1.751 H26A 0CE 60 0CE H27 H27 H 0 1 N N N 22.096 69.860 40.137 -4.861 -1.806 -0.161 H27 0CE 61 0CE H28 H28 H 0 1 N N N 19.646 69.458 40.289 -2.819 -3.195 -0.099 H28 0CE 62 # 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 0CE C1 C2 DOUB Y N 1 0CE C1 C12 SING Y N 2 0CE C1 C19 SING Y N 3 0CE N1 N2 SING Y N 4 0CE N1 C6 DOUB Y N 5 0CE O1 C14 DOUB N N 6 0CE C2 C3 SING Y N 7 0CE C2 N4 SING Y N 8 0CE N2 C7 SING Y N 9 0CE N2 C8 SING N N 10 0CE O2 C22 SING N N 11 0CE O2 C26 SING N N 12 0CE C3 C4 DOUB Y N 13 0CE C3 C10 SING N N 14 0CE N3 C13 DOUB N N 15 0CE N3 C14 SING N N 16 0CE C4 C5 SING Y N 17 0CE C4 C11 SING Y N 18 0CE N4 C15 SING N N 19 0CE N4 C18 SING Y N 20 0CE C5 C6 SING Y N 21 0CE C5 C7 DOUB Y N 22 0CE C6 C9 SING N N 23 0CE C7 H7 SING N N 24 0CE C8 H8 SING N N 25 0CE C8 H8A SING N N 26 0CE C8 H8B SING N N 27 0CE C9 C10 SING N N 28 0CE C9 H9 SING N N 29 0CE C9 H9A SING N N 30 0CE C10 H10 SING N N 31 0CE C10 H10A SING N N 32 0CE C11 C12 DOUB Y N 33 0CE C11 C14 SING N N 34 0CE C12 C13 SING N N 35 0CE C13 H13 SING N N 36 0CE C15 C16 SING N N 37 0CE C15 C17 SING N N 38 0CE C15 H15 SING N N 39 0CE C16 H16 SING N N 40 0CE C16 H16A SING N N 41 0CE C16 H16B SING N N 42 0CE C17 H17 SING N N 43 0CE C17 H17A SING N N 44 0CE C17 H17B SING N N 45 0CE C18 C19 DOUB Y N 46 0CE C18 C28 SING Y N 47 0CE C19 C20 SING Y N 48 0CE C20 C21 DOUB Y N 49 0CE C20 H20 SING N N 50 0CE C21 C22 SING N N 51 0CE C21 C27 SING Y N 52 0CE C22 C23 SING N N 53 0CE C22 H22 SING N N 54 0CE C23 C24 SING N N 55 0CE C23 H23 SING N N 56 0CE C23 H23A SING N N 57 0CE C24 C25 SING N N 58 0CE C24 H24 SING N N 59 0CE C24 H24A SING N N 60 0CE C25 C26 SING N N 61 0CE C25 H25 SING N N 62 0CE C25 H25A SING N N 63 0CE C26 H26 SING N N 64 0CE C26 H26A SING N N 65 0CE C27 C28 DOUB Y N 66 0CE C27 H27 SING N N 67 0CE C28 H28 SING N N 68 # 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 0CE SMILES_CANONICAL CACTVS 3.352 "CC(C)n1c2ccc(cc2c3c4C=NC(=O)c4c5c(CCc6nn(C)cc56)c13)[C@@H]7CCCCO7" 0CE SMILES CACTVS 3.352 "CC(C)n1c2ccc(cc2c3c4C=NC(=O)c4c5c(CCc6nn(C)cc56)c13)[CH]7CCCCO7" 0CE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)n1c2ccc(cc2c3c1c4c(c5c3C=NC5=O)-c6cn(nc6CC4)C)[C@@H]7CCCCO7" 0CE SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)n1c2ccc(cc2c3c1c4c(c5c3C=NC5=O)-c6cn(nc6CC4)C)C7CCCCO7" 0CE InChI InChI 1.03 "InChI=1S/C28H28N4O2/c1-15(2)32-22-10-7-16(23-6-4-5-11-34-23)12-18(22)25-19-13-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)14-31(3)30-21/h7,10,12-15,23H,4-6,8-9,11H2,1-3H3/t23-/m0/s1" 0CE InChIKey InChI 1.03 JPKZOLAMWIKKME-QHCPKHFHSA-N # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0CE "Create component" 2010-01-13 RCSB 0CE "Modify aromatic_flag" 2011-06-04 RCSB 0CE "Modify descriptor" 2011-06-04 RCSB #