data_K9P # _chem_comp.id K9P _chem_comp.name "1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-11 _chem_comp.pdbx_modified_date 2015-08-21 _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 297.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K9P _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 5AC1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 K9P O O O 0 1 N N N 85.124 76.483 158.116 2.408 -2.573 -0.174 O K9P 1 K9P C5 C5 C 0 1 N N N 83.941 76.256 157.955 1.755 -1.553 -0.122 C5 K9P 2 K9P C4 C4 C 0 1 N N N 82.921 76.706 158.973 2.449 -0.218 -0.035 C4 K9P 3 K9P C3 C3 C 0 1 N N N 82.281 75.556 159.722 3.964 -0.430 -0.029 C3 K9P 4 K9P C2 C2 C 0 1 N N N 80.881 75.240 159.236 4.669 0.925 0.059 C2 K9P 5 K9P C1 C1 C 0 1 N N N 80.621 73.786 158.961 6.184 0.712 0.065 C1 K9P 6 K9P C C C 0 1 N N N 79.958 73.523 157.626 6.889 2.068 0.153 C K9P 7 K9P N N N 0 1 N N N 83.479 75.592 156.866 0.409 -1.612 -0.147 N K9P 8 K9P C10 C10 C 0 1 Y N N 84.280 75.277 155.788 -0.444 -0.503 -0.094 C10 K9P 9 K9P C11 C11 C 0 1 Y N N 85.630 75.549 155.630 -0.108 0.861 -0.005 C11 K9P 10 K9P C12 C12 C 0 1 Y N N 86.296 75.100 154.529 -1.067 1.826 0.038 C12 K9P 11 K9P O1 O1 O 0 1 N N N 87.426 75.733 154.134 -0.713 3.134 0.123 O1 K9P 12 K9P C13 C13 C 0 1 Y N N 85.617 74.356 153.526 -2.430 1.465 -0.007 C13 K9P 13 K9P C18 C18 C 0 1 Y N N 84.218 74.110 153.677 -2.780 0.095 -0.096 C18 K9P 14 K9P C9 C9 C 0 1 Y N N 83.548 74.582 154.852 -1.766 -0.877 -0.138 C9 K9P 15 K9P C7 C7 C 0 1 N N S 82.134 74.368 155.335 -1.843 -2.385 -0.232 C7 K9P 16 K9P C8 C8 C 0 1 N N N 81.086 74.826 154.317 -2.579 -2.958 0.981 C8 K9P 17 K9P C6 C6 C 0 1 N N N 82.110 75.130 156.661 -0.376 -2.845 -0.242 C6 K9P 18 K9P C17 C17 C 0 1 Y N N 83.566 73.357 152.673 -4.137 -0.267 -0.140 C17 K9P 19 K9P C16 C16 C 0 1 Y N N 84.252 72.859 151.606 -5.094 0.700 -0.097 C16 K9P 20 K9P C15 C15 C 0 1 Y N N 85.608 73.079 151.475 -4.748 2.047 -0.010 C15 K9P 21 K9P C14 C14 C 0 1 Y N N 86.283 73.811 152.401 -3.444 2.434 0.036 C14 K9P 22 K9P H41C H41C H 0 0 N N N 83.419 77.363 159.701 2.171 0.393 -0.894 H41C K9P 23 K9P H42C H42C H 0 0 N N N 82.131 77.267 158.452 2.150 0.289 0.883 H42C K9P 24 K9P H31C H31C H 0 0 N N N 82.908 74.661 159.592 4.242 -1.041 0.830 H31C K9P 25 K9P H32C H32C H 0 0 N N N 82.231 75.817 160.789 4.264 -0.936 -0.947 H32C K9P 26 K9P H21C H21C H 0 0 N N N 80.169 75.575 160.004 4.391 1.536 -0.800 H21C K9P 27 K9P H22C H22C H 0 0 N N N 80.708 75.800 158.305 4.370 1.431 0.977 H22C K9P 28 K9P H11C H11C H 0 0 N N N 81.583 73.252 158.981 6.462 0.102 0.924 H11C K9P 29 K9P H12C H12C H 0 0 N N N 79.968 73.395 159.755 6.484 0.206 -0.853 H12C K9P 30 K9P HC1 HC1 H 0 1 N N N 79.802 72.441 157.500 7.969 1.916 0.157 HC1 K9P 31 K9P HC2 HC2 H 0 1 N N N 78.987 74.040 157.591 6.611 2.678 -0.706 HC2 K9P 32 K9P HC3 HC3 H 0 1 N N N 80.602 73.897 156.817 6.590 2.574 1.071 HC3 K9P 33 K9P H61C H61C H 0 0 N N N 81.801 74.466 157.481 -0.147 -3.369 -1.169 H61C K9P 34 K9P H62C H62C H 0 0 N N N 81.420 75.985 156.602 -0.176 -3.487 0.616 H62C K9P 35 K9P H11 H11 H 0 1 N N N 86.156 76.119 156.382 0.933 1.148 0.030 H11 K9P 36 K9P H1 H1 H 0 1 N N N 87.773 75.308 153.359 -0.596 3.566 -0.734 H1 K9P 37 K9P H14 H14 H 0 1 N N N 87.343 73.979 152.277 -3.190 3.482 0.104 H14 K9P 38 K9P H17 H17 H 0 1 N N N 82.505 73.173 152.753 -4.420 -1.307 -0.209 H17 K9P 39 K9P H7 H7 H 0 1 N N N 81.983 73.298 155.540 -2.340 -2.684 -1.154 H7 K9P 40 K9P H81C H81C H 0 0 N N N 80.079 74.647 154.721 -3.591 -2.553 1.016 H81C K9P 41 K9P H82C H82C H 0 0 N N N 81.215 75.900 154.116 -2.625 -4.044 0.897 H82C K9P 42 K9P H83C H83C H 0 0 N N N 81.212 74.261 153.382 -2.046 -2.686 1.892 H83C K9P 43 K9P H16 H16 H 0 1 N N N 83.729 72.286 150.855 -6.136 0.420 -0.132 H16 K9P 44 K9P H15 H15 H 0 1 N N N 86.138 72.666 150.629 -5.527 2.795 0.023 H15 K9P 45 # 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 K9P O C5 DOUB N N 1 K9P C5 C4 SING N N 2 K9P C5 N SING N N 3 K9P C4 C3 SING N N 4 K9P C3 C2 SING N N 5 K9P C2 C1 SING N N 6 K9P C1 C SING N N 7 K9P N C10 SING N N 8 K9P N C6 SING N N 9 K9P C10 C11 SING Y N 10 K9P C10 C9 DOUB Y N 11 K9P C11 C12 DOUB Y N 12 K9P C12 O1 SING N N 13 K9P C12 C13 SING Y N 14 K9P C13 C18 DOUB Y N 15 K9P C13 C14 SING Y N 16 K9P C18 C9 SING Y N 17 K9P C18 C17 SING Y N 18 K9P C9 C7 SING N N 19 K9P C7 C8 SING N N 20 K9P C7 C6 SING N N 21 K9P C17 C16 DOUB Y N 22 K9P C16 C15 SING Y N 23 K9P C15 C14 DOUB Y N 24 K9P C4 H41C SING N N 25 K9P C4 H42C SING N N 26 K9P C3 H31C SING N N 27 K9P C3 H32C SING N N 28 K9P C2 H21C SING N N 29 K9P C2 H22C SING N N 30 K9P C1 H11C SING N N 31 K9P C1 H12C SING N N 32 K9P C HC1 SING N N 33 K9P C HC2 SING N N 34 K9P C HC3 SING N N 35 K9P C6 H61C SING N N 36 K9P C6 H62C SING N N 37 K9P C11 H11 SING N N 38 K9P O1 H1 SING N N 39 K9P C14 H14 SING N N 40 K9P C17 H17 SING N N 41 K9P C7 H7 SING N N 42 K9P C8 H81C SING N N 43 K9P C8 H82C SING N N 44 K9P C8 H83C SING N N 45 K9P C16 H16 SING N N 46 K9P C15 H15 SING N N 47 # 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 K9P InChI InChI 1.03 "InChI=1S/C19H23NO2/c1-3-4-5-10-18(22)20-12-13(2)19-15-9-7-6-8-14(15)17(21)11-16(19)20/h6-9,11,13,21H,3-5,10,12H2,1-2H3/t13-/m1/s1" K9P InChIKey InChI 1.03 RUAITRBXVQXTLB-CYBMUJFWSA-N K9P SMILES_CANONICAL CACTVS 3.385 "CCCCCC(=O)N1C[C@@H](C)c2c1cc(O)c3ccccc23" K9P SMILES CACTVS 3.385 "CCCCCC(=O)N1C[CH](C)c2c1cc(O)c3ccccc23" K9P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCC(=O)N1C[C@H](c2c1cc(c3c2cccc3)O)C" K9P SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCC(=O)N1CC(c2c1cc(c3c2cccc3)O)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 K9P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-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 K9P "Create component" 2015-08-11 EBI K9P "Initial release" 2015-08-26 RCSB #