data_83H # _chem_comp.id 83H _chem_comp.name "8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H24 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "8-Ethyl-2,5,6,12-tetrahydro-3,10,10-trimethyl-9-oxo-pyrazolo[4'3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indole" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-02 _chem_comp.pdbx_modified_date 2020-06-17 _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 348.441 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 83H _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 3COH _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 83H C4 C4 C 0 1 Y N N 13.898 50.724 99.568 0.130 1.077 0.038 C4 83H 1 83H C5 C5 C 0 1 Y N N 13.067 50.205 98.447 0.082 -0.318 -0.125 C5 83H 2 83H C6 C6 C 0 1 Y N N 11.813 49.654 98.656 1.262 -1.059 -0.221 C6 83H 3 83H C7 C7 C 0 1 N N N 13.380 50.031 95.800 -1.848 -2.079 -0.338 C7 83H 4 83H C8 C8 C 0 1 Y N N 15.034 51.047 97.720 -2.048 0.460 -0.015 C8 83H 5 83H C9 C9 C 0 1 Y N N 13.819 50.394 97.195 -1.341 -0.683 -0.161 C9 83H 6 83H C10 C10 C 0 1 Y N N 16.227 51.424 96.900 -3.513 0.632 0.022 C10 83H 7 83H C11 C11 C 0 1 Y N N 16.363 51.199 95.445 -4.502 -0.311 -0.080 C11 83H 8 83H C12 C12 C 0 1 N N N 15.356 50.697 94.437 -4.355 -1.788 -0.271 C12 83H 9 83H C15 C15 C 0 1 Y N N 17.763 51.653 95.197 -5.732 0.354 0.022 C15 83H 10 83H O24 O24 O 0 1 N N N 9.206 48.919 102.509 5.919 -0.108 -0.181 O24 83H 11 83H C23 C23 C 0 1 N N N 10.192 49.268 101.782 4.716 0.045 -0.144 C23 83H 12 83H N16 N16 N 0 1 N N N 10.167 49.113 100.445 3.787 -0.920 -0.237 N16 83H 13 83H C27 C27 C 0 1 N N N 9.090 48.519 99.650 4.100 -2.342 -0.398 C27 83H 14 83H C28 C28 C 0 1 N N N 9.545 47.164 99.151 4.229 -2.995 0.980 C28 83H 15 83H C17 C17 C 0 1 N N N 11.399 49.925 102.368 3.984 1.360 0.014 C17 83H 16 83H C26 C26 C 0 1 N N N 10.946 51.199 103.068 4.345 2.017 1.348 C26 83H 17 83H C25 C25 C 0 1 N N N 12.204 49.039 103.311 4.310 2.298 -1.150 C25 83H 18 83H C2 C2 C 0 1 Y N N 12.129 50.111 101.080 2.522 0.974 -0.007 C2 83H 19 83H C3 C3 C 0 1 Y N N 13.391 50.659 100.863 1.367 1.712 0.095 C3 83H 20 83H C1 C1 C 0 1 Y N N 11.321 49.592 99.944 2.487 -0.412 -0.164 C1 83H 21 83H N7 N7 N 0 1 Y N N 15.057 51.185 99.060 -1.168 1.526 0.102 N7 83H 22 83H C47 C47 C 0 1 N N N 14.560 49.523 94.990 -3.131 -2.355 0.389 C47 83H 23 83H C48 C48 C 0 1 N N N 18.474 51.696 93.874 -7.089 -0.298 -0.034 C48 83H 24 83H N14 N14 N 0 1 Y N N 18.269 52.008 96.395 -5.509 1.633 0.174 N14 83H 25 83H N13 N13 N 0 1 Y N N 17.371 51.867 97.465 -4.128 1.849 0.177 N13 83H 26 83H H6 H6 H 0 1 N N N 11.231 49.280 97.826 1.220 -2.132 -0.340 H6 83H 27 83H H7 H7 H 0 1 N N N 12.614 49.243 95.856 -2.005 -2.260 -1.401 H7 83H 28 83H H7A H7A H 0 1 N N N 12.969 50.926 95.310 -1.088 -2.774 0.021 H7A 83H 29 83H H12 H12 H 0 1 N N N 14.661 51.514 94.191 -5.235 -2.283 0.140 H12 83H 30 83H H12A H12A H 0 0 N N N 15.898 50.360 93.541 -4.306 -1.999 -1.339 H12A 83H 31 83H H27 H27 H 0 1 N N N 8.190 48.403 100.272 3.301 -2.829 -0.957 H27 83H 32 83H H27A H27A H 0 0 N N N 8.851 49.171 98.797 5.040 -2.449 -0.939 H27A 83H 33 83H H28 H28 H 0 1 N N N 9.655 47.194 98.057 5.027 -2.507 1.539 H28 83H 34 83H H28A H28A H 0 0 N N N 10.512 46.910 99.610 3.289 -2.888 1.522 H28A 83H 35 83H H28B H28B H 0 0 N N N 8.798 46.404 99.423 4.462 -4.053 0.861 H28B 83H 36 83H H26 H26 H 0 1 N N N 10.837 51.007 104.146 5.414 2.227 1.372 H26 83H 37 83H H26A H26A H 0 0 N N N 11.694 51.990 102.911 3.789 2.949 1.456 H26A 83H 38 83H H26B H26B H 0 0 N N N 9.979 51.521 102.653 4.088 1.344 2.166 H26B 83H 39 83H H25 H25 H 0 1 N N N 12.398 48.070 102.828 4.029 1.823 -2.089 H25 83H 40 83H H25A H25A H 0 0 N N N 13.160 49.529 103.547 3.755 3.229 -1.033 H25A 83H 41 83H H25B H25B H 0 0 N N N 11.635 48.879 104.239 5.379 2.511 -1.156 H25B 83H 42 83H H3 H3 H 0 1 N N N 13.972 51.031 101.694 1.420 2.783 0.220 H3 83H 43 83H HN7 HN7 H 0 1 N N N 15.813 51.568 99.592 -1.430 2.453 0.217 HN7 83H 44 83H H47 H47 H 0 1 N N N 15.210 48.915 95.637 -3.254 -3.434 0.476 H47 83H 45 83H H47A H47A H 0 0 N N N 14.188 48.913 94.154 -3.056 -1.938 1.393 H47A 83H 46 83H H48 H48 H 0 1 N N N 17.734 51.707 93.060 -7.399 -0.580 0.972 H48 83H 47 83H H48A H48A H 0 0 N N N 19.092 52.604 93.819 -7.812 0.401 -0.454 H48A 83H 48 83H H48B H48B H 0 0 N N N 19.116 50.809 93.774 -7.038 -1.189 -0.661 H48B 83H 49 83H HN13 HN13 H 0 0 N N N 17.541 52.054 98.433 -3.684 2.705 0.273 HN13 83H 50 # # 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 83H C4 C5 DOUB Y N 1 83H C4 C3 SING Y N 2 83H C4 N7 SING Y N 3 83H C5 C6 SING Y N 4 83H C5 C9 SING Y N 5 83H C6 C1 DOUB Y N 6 83H C7 C9 SING N N 7 83H C7 C47 SING N N 8 83H C8 C9 DOUB Y N 9 83H C8 C10 SING Y N 10 83H C8 N7 SING Y N 11 83H C10 C11 DOUB Y N 12 83H C10 N13 SING Y N 13 83H C11 C12 SING N N 14 83H C11 C15 SING Y N 15 83H C12 C47 SING N N 16 83H C15 C48 SING N N 17 83H C15 N14 DOUB Y N 18 83H O24 C23 DOUB N N 19 83H C23 N16 SING N N 20 83H C23 C17 SING N N 21 83H N16 C27 SING N N 22 83H N16 C1 SING N N 23 83H C27 C28 SING N N 24 83H C17 C26 SING N N 25 83H C17 C25 SING N N 26 83H C17 C2 SING N N 27 83H C2 C3 DOUB Y N 28 83H C2 C1 SING Y N 29 83H N14 N13 SING Y N 30 83H C6 H6 SING N N 31 83H C7 H7 SING N N 32 83H C7 H7A SING N N 33 83H C12 H12 SING N N 34 83H C12 H12A SING N N 35 83H C27 H27 SING N N 36 83H C27 H27A SING N N 37 83H C28 H28 SING N N 38 83H C28 H28A SING N N 39 83H C28 H28B SING N N 40 83H C26 H26 SING N N 41 83H C26 H26A SING N N 42 83H C26 H26B SING N N 43 83H C25 H25 SING N N 44 83H C25 H25A SING N N 45 83H C25 H25B SING N N 46 83H C3 H3 SING N N 47 83H N7 HN7 SING N N 48 83H C47 H47 SING N N 49 83H C47 H47A SING N N 50 83H C48 H48 SING N N 51 83H C48 H48A SING N N 52 83H C48 H48B SING N N 53 83H N13 HN13 SING N N 54 # # 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 83H SMILES ACDLabs 10.04 "O=C3N(c2cc1c5c(nc1cc2C3(C)C)c4nnc(c4CCC5)C)CC" 83H SMILES_CANONICAL CACTVS 3.341 "CCN1C(=O)C(C)(C)c2cc3[nH]c4c(CCCc5c(C)n[nH]c45)c3cc12" 83H SMILES CACTVS 3.341 "CCN1C(=O)C(C)(C)c2cc3[nH]c4c(CCCc5c(C)n[nH]c45)c3cc12" 83H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN1c2cc3c(cc2C(C1=O)(C)C)[nH]c-4c3CCCc5c4[nH]nc5C" 83H SMILES "OpenEye OEToolkits" 1.5.0 "CCN1c2cc3c(cc2C(C1=O)(C)C)[nH]c-4c3CCCc5c4[nH]nc5C" 83H InChI InChI 1.03 "InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)" 83H InChIKey InChI 1.03 AOMMPEGZDRAGRC-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id 83H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 83H "Create component" 2008-04-02 RCSB 83H "Modify aromatic_flag" 2011-06-04 RCSB 83H "Modify descriptor" 2011-06-04 RCSB 83H "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 83H _pdbx_chem_comp_synonyms.name "8-Ethyl-2,5,6,12-tetrahydro-3,10,10-trimethyl-9-oxo-pyrazolo[4'3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indole" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##