data_PM7 # _chem_comp.id PM7 _chem_comp.name "(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "premalbrancheamide E" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-17 _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 335.443 _chem_comp.one_letter_code ? _chem_comp.three_letter_code PM7 _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 5WGS _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 PM7 N N1 N 0 1 N N N 66.324 23.004 88.090 -1.755 1.675 1.010 N PM7 1 PM7 C C1 C 0 1 N N N 65.634 23.214 89.219 -3.020 1.175 0.804 C PM7 2 PM7 O O1 O 0 1 N N N 66.067 23.856 90.164 -4.038 1.766 1.096 O PM7 3 PM7 C1 C2 C 0 1 N N S 64.255 22.551 89.194 -2.993 -0.202 0.168 C1 PM7 4 PM7 C10 C3 C 0 1 Y N N 65.975 19.882 80.909 5.802 0.446 -0.546 C10 PM7 5 PM7 C11 C4 C 0 1 Y N N 65.315 19.155 81.888 5.062 -0.723 -0.482 C11 PM7 6 PM7 C12 C5 C 0 1 Y N N 65.382 19.607 83.197 3.705 -0.595 -0.195 C12 PM7 7 PM7 C13 C6 C 0 1 Y N N 65.178 19.900 85.410 1.525 -0.883 0.227 C13 PM7 8 PM7 C14 C7 C 0 1 N N N 64.728 19.688 86.839 0.185 -1.544 0.445 C14 PM7 9 PM7 C15 C8 C 0 1 N N N 63.191 19.674 86.816 -0.413 -1.942 -0.906 C15 PM7 10 PM7 C16 C9 C 0 1 N N N 65.198 18.305 87.316 0.366 -2.792 1.311 C16 PM7 11 PM7 C17 C10 C 0 1 N N N 64.357 22.973 86.747 -1.054 0.598 -1.053 C17 PM7 12 PM7 C18 C11 C 0 1 N N N 63.029 24.319 88.369 -3.336 0.506 -2.021 C18 PM7 13 PM7 C19 C12 C 0 1 N N N 62.449 24.074 89.745 -4.660 -0.178 -1.597 C19 PM7 14 PM7 C2 C13 C 0 1 N N N 64.513 21.037 89.047 -2.187 -1.138 1.055 C2 PM7 15 PM7 C20 C14 C 0 1 N N N 63.334 22.985 90.348 -4.410 -0.670 -0.149 C20 PM7 16 PM7 C3 C15 C 0 1 N N S 65.315 20.814 87.751 -0.758 -0.560 1.153 C3 PM7 17 PM7 C4 C16 C 0 1 N N S 65.643 22.200 87.067 -0.715 0.796 0.429 C4 PM7 18 PM7 C5 C17 C 0 1 N N N 66.563 21.963 85.862 0.648 1.457 0.592 C5 PM7 19 PM7 C6 C18 C 0 1 Y N N 65.961 20.927 84.965 1.728 0.451 0.292 C6 PM7 20 PM7 C7 C19 C 0 1 Y N N 66.097 20.767 83.546 3.131 0.684 0.021 C7 PM7 21 PM7 C8 C20 C 0 1 Y N N 66.745 21.480 82.543 3.902 1.848 -0.050 C8 PM7 22 PM7 C9 C21 C 0 1 Y N N 66.680 21.033 81.233 5.236 1.692 -0.336 C9 PM7 23 PM7 N1 N2 N 0 1 Y N N 64.824 19.089 84.353 2.707 -1.516 -0.061 N1 PM7 24 PM7 N2 N3 N 0 1 N N N 63.553 23.009 87.970 -2.321 -0.113 -1.152 N2 PM7 25 PM7 H1 H1 H 0 1 N N N 67.244 23.371 87.953 -1.568 2.504 1.477 H1 PM7 26 PM7 H2 H2 H 0 1 N N N 65.940 19.549 79.882 6.858 0.383 -0.767 H2 PM7 27 PM7 H3 H3 H 0 1 N N N 64.764 18.261 81.638 5.516 -1.689 -0.648 H3 PM7 28 PM7 H4 H4 H 0 1 N N N 62.810 19.522 87.837 -0.221 -2.999 -1.091 H4 PM7 29 PM7 H5 H5 H 0 1 N N N 62.822 20.634 86.426 -1.489 -1.766 -0.893 H5 PM7 30 PM7 H6 H6 H 0 1 N N N 62.842 18.856 86.169 0.043 -1.346 -1.696 H6 PM7 31 PM7 H7 H7 H 0 1 N N N 64.874 18.145 88.355 0.791 -2.508 2.273 H7 PM7 32 PM7 H8 H8 H 0 1 N N N 64.762 17.527 86.672 -0.601 -3.269 1.468 H8 PM7 33 PM7 H9 H9 H 0 1 N N N 66.295 18.252 87.262 1.037 -3.489 0.808 H9 PM7 34 PM7 H10 H10 H 0 1 N N N 64.603 23.997 86.428 -1.140 1.569 -1.541 H10 PM7 35 PM7 H11 H11 H 0 1 N N N 63.801 22.463 85.946 -0.269 0.014 -1.532 H11 PM7 36 PM7 H12 H12 H 0 1 N N N 63.835 25.067 88.411 -3.119 0.302 -3.069 H12 PM7 37 PM7 H13 H13 H 0 1 N N N 62.250 24.658 87.670 -3.387 1.580 -1.844 H13 PM7 38 PM7 H14 H14 H 0 1 N N N 62.491 24.990 90.353 -5.480 0.540 -1.617 H14 PM7 39 PM7 H15 H15 H 0 1 N N N 61.407 23.731 89.671 -4.877 -1.021 -2.252 H15 PM7 40 PM7 H16 H16 H 0 1 N N N 63.555 20.499 88.990 -2.636 -1.187 2.047 H16 PM7 41 PM7 H17 H17 H 0 1 N N N 65.089 20.671 89.910 -2.156 -2.133 0.612 H17 PM7 42 PM7 H18 H18 H 0 1 N N N 62.725 22.139 90.698 -4.472 -1.757 -0.100 H18 PM7 43 PM7 H19 H19 H 0 1 N N N 63.924 23.384 91.187 -5.124 -0.215 0.537 H19 PM7 44 PM7 H20 H20 H 0 1 N N N 66.291 20.429 88.082 -0.469 -0.451 2.198 H20 PM7 45 PM7 H21 H21 H 0 1 N N N 67.545 21.616 86.215 0.730 2.297 -0.098 H21 PM7 46 PM7 H22 H22 H 0 1 N N N 66.685 22.903 85.304 0.758 1.816 1.616 H22 PM7 47 PM7 H23 H23 H 0 1 N N N 67.296 22.377 82.784 3.469 2.824 0.112 H23 PM7 48 PM7 H24 H24 H 0 1 N N N 67.184 21.587 80.455 5.864 2.569 -0.399 H24 PM7 49 PM7 H25 H25 H 0 1 N N N 64.259 18.266 84.411 2.816 -2.475 -0.156 H25 PM7 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 PM7 C10 C9 DOUB Y N 1 PM7 C10 C11 SING Y N 2 PM7 C9 C8 SING Y N 3 PM7 C11 C12 DOUB Y N 4 PM7 C8 C7 DOUB Y N 5 PM7 C12 C7 SING Y N 6 PM7 C12 N1 SING Y N 7 PM7 C7 C6 SING Y N 8 PM7 N1 C13 SING Y N 9 PM7 C6 C13 DOUB Y N 10 PM7 C6 C5 SING N N 11 PM7 C13 C14 SING N N 12 PM7 C5 C4 SING N N 13 PM7 C17 C4 SING N N 14 PM7 C17 N2 SING N N 15 PM7 C15 C14 SING N N 16 PM7 C14 C16 SING N N 17 PM7 C14 C3 SING N N 18 PM7 C4 C3 SING N N 19 PM7 C4 N SING N N 20 PM7 C3 C2 SING N N 21 PM7 N2 C18 SING N N 22 PM7 N2 C1 SING N N 23 PM7 N C SING N N 24 PM7 C18 C19 SING N N 25 PM7 C2 C1 SING N N 26 PM7 C1 C SING N N 27 PM7 C1 C20 SING N N 28 PM7 C O DOUB N N 29 PM7 C19 C20 SING N N 30 PM7 N H1 SING N N 31 PM7 C10 H2 SING N N 32 PM7 C11 H3 SING N N 33 PM7 C15 H4 SING N N 34 PM7 C15 H5 SING N N 35 PM7 C15 H6 SING N N 36 PM7 C16 H7 SING N N 37 PM7 C16 H8 SING N N 38 PM7 C16 H9 SING N N 39 PM7 C17 H10 SING N N 40 PM7 C17 H11 SING N N 41 PM7 C18 H12 SING N N 42 PM7 C18 H13 SING N N 43 PM7 C19 H14 SING N N 44 PM7 C19 H15 SING N N 45 PM7 C2 H16 SING N N 46 PM7 C2 H17 SING N N 47 PM7 C20 H18 SING N N 48 PM7 C20 H19 SING N N 49 PM7 C3 H20 SING N N 50 PM7 C5 H21 SING N N 51 PM7 C5 H22 SING N N 52 PM7 C8 H23 SING N N 53 PM7 C9 H24 SING N N 54 PM7 N1 H25 SING N N 55 # # 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 PM7 SMILES ACDLabs 12.01 "N2C(=O)C61CCCN1CC23C(C(c5c(C3)c4c(cccc4)n5)(C)C)C6" PM7 InChI InChI 1.03 "InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20+,21-/m0/s1" PM7 InChIKey InChI 1.03 LBTZXCFDJFHPMI-DQLDELGASA-N PM7 SMILES_CANONICAL CACTVS 3.385 "CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c1[nH]c6ccccc56)NC4=O" PM7 SMILES CACTVS 3.385 "CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c1[nH]c6ccccc56)NC4=O" PM7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(c2c(c3ccccc3[nH]2)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C" PM7 SMILES "OpenEye OEToolkits" 2.0.6 "CC1(c2c(c3ccccc3[nH]2)CC45C1CC6(CCCN6C4)C(=O)N5)C" # _pdbx_chem_comp_identifier.comp_id PM7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(5aS,12aS,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-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 PM7 "Create component" 2017-07-17 RCSB PM7 "Initial release" 2017-08-16 RCSB PM7 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id PM7 _pdbx_chem_comp_synonyms.name "premalbrancheamide E" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##