data_6CU # _chem_comp.id 6CU _chem_comp.name "(6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "12-epi-fischerindole U" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-14 _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 306.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6CU _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 5IQT _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 6CU CAA C1 C 0 1 N N N -34.816 -13.576 -19.997 4.430 -0.847 1.884 CAA 6CU 1 6CU CAF C2 C 0 1 N N N -34.488 -12.984 -21.366 2.941 -0.987 1.562 CAF 6CU 2 6CU CAW C3 C 0 1 N N R -35.319 -13.274 -22.615 2.745 -0.987 0.044 CAW 6CU 3 6CU CAD C4 C 0 1 N N N -35.236 -11.986 -23.455 3.536 -2.149 -0.560 CAD 6CU 4 6CU CAL C5 C 0 1 N N N -36.836 -13.561 -22.313 3.273 0.324 -0.526 CAL 6CU 5 6CU CAK C6 C 0 1 N N N -37.209 -15.033 -21.983 2.434 1.531 -0.071 CAK 6CU 6 6CU CAS C7 C 0 1 N N S -36.475 -15.993 -22.904 1.006 1.262 -0.504 CAS 6CU 7 6CU CAV C8 C 0 1 N N N -36.537 -17.501 -22.581 -0.062 2.262 -0.062 CAV 6CU 8 6CU CAB C9 C 0 1 N N N -37.793 -18.121 -23.228 -0.249 3.357 -1.113 CAB 6CU 9 6CU CAC C10 C 0 1 N N N -36.473 -17.857 -21.072 0.294 2.871 1.296 CAC 6CU 10 6CU CAO C11 C 0 1 Y N N -35.369 -17.939 -23.237 -1.313 1.391 0.046 CAO 6CU 11 6CU NAM N1 N 0 1 Y N N -34.833 -19.017 -23.802 -2.682 1.498 0.024 NAM 6CU 12 6CU CAQ C12 C 0 1 Y N N -33.624 -18.705 -24.256 -3.250 0.267 0.151 CAQ 6CU 13 6CU CAI C13 C 0 1 Y N N -32.713 -19.450 -24.893 -4.578 -0.154 0.171 CAI 6CU 14 6CU CAG C14 C 0 1 Y N N -31.497 -18.896 -25.275 -4.803 -1.513 0.319 CAG 6CU 15 6CU CAH C15 C 0 1 Y N N -31.259 -17.559 -24.982 -3.768 -2.425 0.442 CAH 6CU 16 6CU CAJ C16 C 0 1 Y N N -32.244 -16.833 -24.319 -2.450 -2.038 0.424 CAJ 6CU 17 6CU CAR C17 C 0 1 Y N N -33.398 -17.414 -23.972 -2.196 -0.672 0.276 CAR 6CU 18 6CU CAP C18 C 0 1 Y N N -34.476 -16.931 -23.352 -0.957 0.090 0.217 CAP 6CU 19 6CU CAU C19 C 0 1 N N S -35.009 -15.780 -22.748 0.532 0.021 0.303 CAU 6CU 20 6CU CAT C20 C 0 1 N N R -34.646 -14.441 -23.400 1.249 -1.181 -0.270 CAT 6CU 21 6CU NAN N2 N 1 1 N N N -35.152 -14.364 -24.769 1.049 -1.244 -1.685 NAN 6CU 22 6CU CAE C21 C -1 1 N N N -35.564 -14.268 -25.811 0.891 -1.293 -2.809 CAE 6CU 23 6CU H1 H1 H 0 1 N N N -34.080 -13.225 -19.259 4.976 -1.683 1.448 H1 6CU 24 6CU H2 H2 H 0 1 N N N -35.823 -13.256 -19.691 4.805 0.088 1.469 H2 6CU 25 6CU H3 H3 H 0 1 N N N -34.782 -14.674 -20.055 4.569 -0.846 2.965 H3 6CU 26 6CU H4 H4 H 0 1 N N N -33.464 -13.310 -21.600 2.565 -1.922 1.977 H4 6CU 27 6CU H5 H5 H 0 1 N N N -34.505 -11.892 -21.237 2.395 -0.150 1.998 H5 6CU 28 6CU H6 H6 H 0 1 N N N -35.709 -11.159 -22.906 4.591 -2.039 -0.311 H6 6CU 29 6CU H7 H7 H 0 1 N N N -34.181 -11.742 -23.648 3.164 -3.091 -0.157 H7 6CU 30 6CU H8 H8 H 0 1 N N N -35.758 -12.138 -24.411 3.416 -2.146 -1.644 H8 6CU 31 6CU H9 H9 H 0 1 N N N -37.129 -12.941 -21.453 4.303 0.465 -0.197 H9 6CU 32 6CU H10 H10 H 0 1 N N N -37.416 -13.259 -23.197 3.255 0.270 -1.615 H10 6CU 33 6CU H11 H11 H 0 1 N N N -38.293 -15.168 -22.111 2.482 1.629 1.013 H11 6CU 34 6CU H12 H12 H 0 1 N N N -36.933 -15.250 -20.941 2.803 2.441 -0.544 H12 6CU 35 6CU H13 H13 H 0 1 N N N -36.780 -15.823 -23.947 0.946 1.079 -1.577 H13 6CU 36 6CU H14 H14 H 0 1 N N N -38.691 -17.766 -22.701 -0.558 2.907 -2.057 H14 6CU 37 6CU H15 H15 H 0 1 N N N -37.846 -17.822 -24.285 -1.014 4.057 -0.777 H15 6CU 38 6CU H16 H16 H 0 1 N N N -37.737 -19.217 -23.159 0.693 3.888 -1.255 H16 6CU 39 6CU H17 H17 H 0 1 N N N -37.390 -17.510 -20.574 1.250 3.388 1.222 H17 6CU 40 6CU H18 H18 H 0 1 N N N -36.383 -18.947 -20.956 -0.481 3.579 1.590 H18 6CU 41 6CU H19 H19 H 0 1 N N N -35.600 -17.367 -20.616 0.365 2.079 2.042 H19 6CU 42 6CU H20 H20 H 0 1 N N N -35.268 -19.914 -23.873 -3.173 2.330 -0.068 H20 6CU 43 6CU H21 H21 H 0 1 N N N -32.924 -20.487 -25.111 -5.395 0.546 0.075 H21 6CU 44 6CU H22 H22 H 0 1 N N N -30.755 -19.490 -25.787 -5.820 -1.873 0.339 H22 6CU 45 6CU H23 H23 H 0 1 N N N -30.327 -17.092 -25.264 -4.005 -3.472 0.554 H23 6CU 46 6CU H24 H24 H 0 1 N N N -32.075 -15.793 -24.083 -1.648 -2.756 0.521 H24 6CU 47 6CU H25 H25 H 0 1 N N N -34.752 -15.742 -21.679 0.835 0.139 1.343 H25 6CU 48 6CU H26 H26 H 0 1 N N N -33.554 -14.307 -23.383 0.883 -2.094 0.201 H26 6CU 49 # # 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 6CU CAE NAN TRIP N N 1 6CU CAG CAH DOUB Y N 2 6CU CAG CAI SING Y N 3 6CU CAH CAJ SING Y N 4 6CU CAI CAQ DOUB Y N 5 6CU NAN CAT SING N N 6 6CU CAJ CAR DOUB Y N 7 6CU CAQ CAR SING Y N 8 6CU CAQ NAM SING Y N 9 6CU CAR CAP SING Y N 10 6CU NAM CAO SING Y N 11 6CU CAD CAW SING N N 12 6CU CAT CAU SING N N 13 6CU CAT CAW SING N N 14 6CU CAP CAO DOUB Y N 15 6CU CAP CAU SING N N 16 6CU CAO CAV SING N N 17 6CU CAB CAV SING N N 18 6CU CAS CAU SING N N 19 6CU CAS CAV SING N N 20 6CU CAS CAK SING N N 21 6CU CAW CAL SING N N 22 6CU CAW CAF SING N N 23 6CU CAV CAC SING N N 24 6CU CAL CAK SING N N 25 6CU CAF CAA SING N N 26 6CU CAA H1 SING N N 27 6CU CAA H2 SING N N 28 6CU CAA H3 SING N N 29 6CU CAF H4 SING N N 30 6CU CAF H5 SING N N 31 6CU CAD H6 SING N N 32 6CU CAD H7 SING N N 33 6CU CAD H8 SING N N 34 6CU CAL H9 SING N N 35 6CU CAL H10 SING N N 36 6CU CAK H11 SING N N 37 6CU CAK H12 SING N N 38 6CU CAS H13 SING N N 39 6CU CAB H14 SING N N 40 6CU CAB H15 SING N N 41 6CU CAB H16 SING N N 42 6CU CAC H17 SING N N 43 6CU CAC H18 SING N N 44 6CU CAC H19 SING N N 45 6CU NAM H20 SING N N 46 6CU CAI H21 SING N N 47 6CU CAG H22 SING N N 48 6CU CAH H23 SING N N 49 6CU CAJ H24 SING N N 50 6CU CAU H25 SING N N 51 6CU CAT H26 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 6CU SMILES ACDLabs 12.01 "CCC4(CCC1C(c3c(C1(C)C)nc2c3cccc2)C4[N+]#[C-])C" 6CU InChI InChI 1.03 "InChI=1S/C21H26N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h7-10,14,17,19,23H,6,11-12H2,1-4H3/t14-,17-,19+,21+/m0/s1" 6CU InChIKey InChI 1.03 BWQHHWNHLMXCLS-QBGRRASTSA-N 6CU SMILES_CANONICAL CACTVS 3.385 "CC[C@]1(C)CC[C@H]2[C@H]([C@H]1[N+]#[C-])c3c([nH]c4ccccc34)C2(C)C" 6CU SMILES CACTVS 3.385 "CC[C]1(C)CC[CH]2[CH]([CH]1[N+]#[C-])c3c([nH]c4ccccc34)C2(C)C" 6CU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c3c4ccccc4[nH]c3C2(C)C)C" 6CU SMILES "OpenEye OEToolkits" 2.0.4 "CCC1(CCC2C(C1[N+]#[C-])c3c4ccccc4[nH]c3C2(C)C)C" # # 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 6CU "SYSTEMATIC NAME" ACDLabs 12.01 "(6aS,9R,10R,10aS)-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole" 6CU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(6~{a}~{S},9~{R},10~{R},10~{a}~{S})-9-ethyl-10-isocyano-6,6,9-trimethyl-5,6~{a},7,8,10,10~{a}-hexahydroindeno[2,1-b]indole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6CU "Create component" 2016-03-14 RCSB 6CU "Modify synonyms" 2016-03-15 RCSB 6CU "Initial release" 2016-06-29 RCSB 6CU "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6CU _pdbx_chem_comp_synonyms.name "12-epi-fischerindole U" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##