data_85X # _chem_comp.id 85X _chem_comp.name "12-(2-Cyanoethyl)-6,7,12,13-tetrahydro-13-methyl-5-oxo-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Go 6976" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-21 _chem_comp.pdbx_modified_date 2021-03-01 _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 378.426 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 85X _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 5XGN _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 85X OAC O1 O 0 1 N N N 7.714 27.003 195.925 -3.324 3.104 0.292 OAC 85X 1 85X CAQ C1 C 0 1 N N N 7.981 25.960 195.335 -2.108 3.104 0.251 CAQ 85X 2 85X NAP N1 N 0 1 N N N 7.088 25.100 194.879 -1.338 4.201 0.344 NAP 85X 3 85X CAN C2 C 0 1 N N N 7.859 24.016 194.267 0.069 3.792 0.254 CAN 85X 4 85X CAR C3 C 0 1 Y N N 9.183 24.391 194.460 0.061 2.292 0.092 CAR 85X 5 85X CAS C4 C 0 1 Y N N 9.216 25.555 195.099 -1.274 1.902 0.101 CAS 85X 6 85X CAY C5 C 0 1 Y N N 10.376 26.115 195.394 -1.597 0.533 -0.035 CAY 85X 7 85X CAT C6 C 0 1 Y N N 10.669 27.246 196.012 -2.873 -0.200 -0.066 CAT 85X 8 85X CAI C7 C 0 1 Y N N 9.876 28.174 196.528 -4.208 0.192 0.027 CAI 85X 9 85X CAE C8 C 0 1 Y N N 10.427 29.289 197.133 -5.206 -0.756 -0.038 CAE 85X 10 85X CAG C9 C 0 1 Y N N 11.806 29.401 197.180 -4.887 -2.097 -0.194 CAG 85X 11 85X CAK C10 C 0 1 Y N N 12.579 28.397 196.623 -3.572 -2.499 -0.287 CAK 85X 12 85X CAV C11 C 0 1 Y N N 11.993 27.354 196.058 -2.549 -1.557 -0.225 CAV 85X 13 85X NBB N2 N 0 1 Y N N 12.506 26.288 195.469 -1.174 -1.669 -0.289 NBB 85X 14 85X CAA C12 C 0 1 N N N 13.937 26.019 195.305 -0.442 -2.928 -0.453 CAA 85X 15 85X CAZ C13 C 0 1 Y N N 11.509 25.523 195.059 -0.587 -0.420 -0.176 CAZ 85X 16 85X CBA C14 C 0 1 Y N N 11.481 24.367 194.423 0.755 -0.014 -0.183 CBA 85X 17 85X CAX C15 C 0 1 Y N N 10.323 23.800 194.125 1.070 1.346 -0.043 CAX 85X 18 85X CAU C16 C 0 1 Y N N 10.578 22.664 193.497 2.542 1.438 -0.090 CAU 85X 19 85X CAJ C17 C 0 1 Y N N 9.767 21.743 193.000 3.438 2.501 -0.007 CAJ 85X 20 85X CAF C18 C 0 1 Y N N 10.285 20.621 192.377 4.794 2.261 -0.087 CAF 85X 21 85X CAH C19 C 0 1 Y N N 11.658 20.485 192.289 5.265 0.967 -0.250 CAH 85X 22 85X CAL C20 C 0 1 Y N N 12.449 21.480 192.828 4.389 -0.093 -0.335 CAL 85X 23 85X CAW C21 C 0 1 Y N N 11.893 22.530 193.410 3.017 0.129 -0.255 CAW 85X 24 85X NBC N3 N 0 1 Y N N 12.445 23.581 193.983 1.931 -0.726 -0.304 NBC 85X 25 85X CAO C22 C 0 1 N N N 13.897 23.773 194.071 2.017 -2.179 -0.463 CAO 85X 26 85X CAM C23 C 0 1 N N N 14.626 22.472 193.718 2.078 -2.841 0.915 CAM 85X 27 85X CAD C24 C 0 1 N N N 15.403 22.622 192.468 2.023 -4.303 0.761 CAD 85X 28 85X NAB N4 N 0 1 N N N 16.001 22.723 191.512 1.982 -5.432 0.641 NAB 85X 29 85X H1 H1 H 0 1 N N N 7.630 23.931 193.195 0.536 4.260 -0.613 H1 85X 30 85X H2 H2 H 0 1 N N N 8.803 28.060 196.476 -4.460 1.235 0.150 H2 85X 31 85X H3 H3 H 0 1 N N N 9.796 30.055 197.559 -6.240 -0.454 0.034 H3 85X 32 85X H4 H4 H 0 1 N N N 12.271 30.258 197.644 -5.676 -2.833 -0.243 H4 85X 33 85X H5 H5 H 0 1 N N N 13.657 28.465 196.650 -3.335 -3.546 -0.408 H5 85X 34 85X H6 H6 H 0 1 N N N 14.518 26.840 195.750 -0.111 -3.023 -1.487 H6 85X 35 85X H7 H7 H 0 1 N N N 14.192 25.074 195.807 0.424 -2.933 0.209 H7 85X 36 85X H8 H8 H 0 1 N N N 14.175 25.941 194.234 -1.096 -3.763 -0.203 H8 85X 37 85X H9 H9 H 0 1 N N N 8.697 21.868 193.081 3.073 3.509 0.120 H9 85X 38 85X H10 H10 H 0 1 N N N 9.630 19.867 191.968 5.490 3.083 -0.022 H10 85X 39 85X H11 H11 H 0 1 N N N 12.100 19.623 191.811 6.328 0.789 -0.313 H11 85X 40 85X H12 H12 H 0 1 N N N 13.525 21.401 192.774 4.766 -1.097 -0.462 H12 85X 41 85X H13 H13 H 0 1 N N N 14.162 24.072 195.096 1.138 -2.539 -1.000 H13 85X 42 85X H14 H14 H 0 1 N N N 14.202 24.562 193.368 2.915 -2.431 -1.027 H14 85X 43 85X H15 H15 H 0 1 N N N 13.886 21.669 193.587 3.007 -2.562 1.411 H15 85X 44 85X H16 H16 H 0 1 N N N 15.311 22.210 194.538 1.231 -2.507 1.516 H16 85X 45 85X H17 H17 H 0 1 N N N 6.093 25.174 194.939 -1.657 5.110 0.452 H17 85X 46 85X H18 H18 H 0 1 N N N 7.648 23.058 194.764 0.603 4.069 1.163 H18 85X 47 # # 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 85X NAB CAD TRIP N N 1 85X CAH CAF DOUB Y N 2 85X CAH CAL SING Y N 3 85X CAF CAJ SING Y N 4 85X CAD CAM SING N N 5 85X CAL CAW DOUB Y N 6 85X CAJ CAU DOUB Y N 7 85X CAW CAU SING Y N 8 85X CAW NBC SING Y N 9 85X CAU CAX SING Y N 10 85X CAM CAO SING N N 11 85X NBC CAO SING N N 12 85X NBC CBA SING Y N 13 85X CAX CBA DOUB Y N 14 85X CAX CAR SING Y N 15 85X CAN CAR SING N N 16 85X CAN NAP SING N N 17 85X CBA CAZ SING Y N 18 85X CAR CAS DOUB Y N 19 85X NAP CAQ SING N N 20 85X CAZ CAY DOUB Y N 21 85X CAZ NBB SING Y N 22 85X CAS CAQ SING N N 23 85X CAS CAY SING Y N 24 85X CAA NBB SING N N 25 85X CAQ OAC DOUB N N 26 85X CAY CAT SING Y N 27 85X NBB CAV SING Y N 28 85X CAT CAV DOUB Y N 29 85X CAT CAI SING Y N 30 85X CAV CAK SING Y N 31 85X CAI CAE DOUB Y N 32 85X CAK CAG DOUB Y N 33 85X CAE CAG SING Y N 34 85X CAN H1 SING N N 35 85X CAI H2 SING N N 36 85X CAE H3 SING N N 37 85X CAG H4 SING N N 38 85X CAK H5 SING N N 39 85X CAA H6 SING N N 40 85X CAA H7 SING N N 41 85X CAA H8 SING N N 42 85X CAJ H9 SING N N 43 85X CAF H10 SING N N 44 85X CAH H11 SING N N 45 85X CAL H12 SING N N 46 85X CAO H13 SING N N 47 85X CAO H14 SING N N 48 85X CAM H15 SING N N 49 85X CAM H16 SING N N 50 85X NAP H17 SING N N 51 85X CAN H18 SING N N 52 # # 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 85X InChI InChI 1.03 "InChI=1S/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)" 85X InChIKey InChI 1.03 VWVYILCFSYNJHF-UHFFFAOYSA-N 85X SMILES_CANONICAL CACTVS 3.385 "Cn1c2ccccc2c3c1c4n(CCC#N)c5ccccc5c4c6CNC(=O)c36" 85X SMILES CACTVS 3.385 "Cn1c2ccccc2c3c1c4n(CCC#N)c5ccccc5c4c6CNC(=O)c36" 85X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c2ccccc2c3c1c4c(c5ccccc5n4CCC#N)c6c3C(=O)NC6" 85X SMILES "OpenEye OEToolkits" 2.0.6 "Cn1c2ccccc2c3c1c4c(c5ccccc5n4CCC#N)c6c3C(=O)NC6" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 85X "Create component" 2017-04-21 PDBJ 85X "Initial release" 2017-10-11 RCSB 85X "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 85X _pdbx_chem_comp_synonyms.name "Go 6976" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##