data_2R6 # _chem_comp.id 2R6 _chem_comp.name "8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-10 _chem_comp.pdbx_modified_date 2014-04-04 _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 378.507 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2R6 _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 4O09 _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 2R6 O1 O1 O 0 1 N N N -1.174 -10.665 -26.440 -5.035 -0.606 0.247 O1 2R6 1 2R6 C21 C21 C 0 1 N N N -0.771 -11.108 -25.365 -4.074 -1.313 0.012 C21 2R6 2 2R6 N1 N1 N 0 1 N N N -1.591 -11.846 -24.589 -4.237 -2.632 -0.214 N1 2R6 3 2R6 C22 C22 C 0 1 N N N -1.221 -12.550 -23.348 -3.090 -3.508 -0.440 C22 2R6 4 2R6 C23 C23 C 0 1 N N N 0.202 -13.050 -23.474 -2.017 -2.804 -1.266 C23 2R6 5 2R6 C13 C13 C 0 1 Y N N 1.116 -11.967 -23.999 -1.696 -1.465 -0.656 C13 2R6 6 2R6 C12 C12 C 0 1 Y N N 2.449 -11.947 -23.587 -0.420 -0.953 -0.708 C12 2R6 7 2R6 C14 C14 C 0 1 Y N N 0.639 -10.956 -24.889 -2.715 -0.738 -0.036 C14 2R6 8 2R6 C15 C15 C 0 1 Y N N 1.521 -9.913 -25.310 -2.439 0.506 0.529 C15 2R6 9 2R6 C17 C17 C 0 1 N N N 1.163 -8.706 -26.148 -3.538 1.299 1.189 C17 2R6 10 2R6 C18 C18 C 0 1 N N N 0.406 -7.552 -25.477 -4.292 2.105 0.129 C18 2R6 11 2R6 C20 C20 C 0 1 N N N 0.150 -6.447 -26.495 -5.484 2.812 0.778 C20 2R6 12 2R6 C19 C19 C 0 1 N N N 1.098 -6.966 -24.242 -3.352 3.147 -0.482 C19 2R6 13 2R6 C16 C16 C 0 1 Y N N 2.852 -9.938 -24.894 -1.159 1.015 0.469 C16 2R6 14 2R6 C11 C11 C 0 1 Y N N 3.311 -10.950 -24.051 -0.147 0.286 -0.138 C11 2R6 15 2R6 N N N 0 1 Y N N 4.710 -10.997 -23.701 1.148 0.809 -0.195 N 2R6 16 2R6 C2 C2 C 0 1 Y N N 5.449 -9.914 -23.269 1.467 2.069 -0.633 C2 2R6 17 2R6 C3 C3 C 0 1 Y N N 5.611 -11.998 -24.054 2.255 0.151 0.177 C3 2R6 18 2R6 C8 C8 C 0 1 N N N 5.273 -13.335 -24.647 2.405 -1.248 0.716 C8 2R6 19 2R6 C7 C7 C 0 1 N N N 6.427 -14.014 -25.397 3.848 -1.718 0.505 C7 2R6 20 2R6 C10 C10 C 0 1 N N N 6.614 -13.368 -26.774 4.108 -1.888 -0.993 C10 2R6 21 2R6 C9 C9 C 0 1 N N N 6.104 -15.494 -25.589 4.047 -3.063 1.206 C9 2R6 22 2R6 C6 C6 C 0 1 N N N 7.709 -13.862 -24.564 4.839 -0.700 1.077 C6 2R6 23 2R6 C5 C5 C 0 1 N N N 8.022 -12.458 -24.096 4.712 0.593 0.283 C5 2R6 24 2R6 O O O 0 1 N N N 9.188 -12.099 -23.994 5.677 1.238 -0.071 O 2R6 25 2R6 C4 C4 C 0 1 Y N N 6.894 -11.541 -23.822 3.337 1.000 -0.024 C4 2R6 26 2R6 C1 C1 C 0 1 Y N N 6.777 -10.194 -23.327 2.802 2.243 -0.553 C1 2R6 27 2R6 C C C 0 1 N N N 7.876 -9.234 -22.955 3.580 3.476 -0.935 C 2R6 28 2R6 H1 H1 H 0 1 N N N -2.543 -11.923 -24.885 -5.132 -3.006 -0.227 H1 2R6 29 2R6 H2 H2 H 0 1 N N N -1.296 -11.859 -22.495 -2.668 -3.799 0.522 H2 2R6 30 2R6 H3 H3 H 0 1 N N N -1.899 -13.402 -23.190 -3.421 -4.401 -0.970 H3 2R6 31 2R6 H4 H4 H 0 1 N N N 0.222 -13.904 -24.167 -1.116 -3.417 -1.288 H4 2R6 32 2R6 H5 H5 H 0 1 N N N 0.558 -13.372 -22.484 -2.380 -2.659 -2.283 H5 2R6 33 2R6 H6 H6 H 0 1 N N N 2.815 -12.703 -22.908 0.368 -1.513 -1.190 H6 2R6 34 2R6 H7 H7 H 0 1 N N N 0.541 -9.062 -26.982 -4.229 0.618 1.686 H7 2R6 35 2R6 H8 H8 H 0 1 N N N 2.103 -8.293 -26.542 -3.106 1.978 1.923 H8 2R6 36 2R6 H9 H9 H 0 1 N N N -0.571 -7.941 -25.155 -4.648 1.435 -0.652 H9 2R6 37 2R6 H10 H10 H 0 1 N N N -0.393 -5.621 -26.012 -5.127 3.483 1.560 H10 2R6 38 2R6 H11 H11 H 0 1 N N N 1.110 -6.077 -26.884 -6.020 3.386 0.023 H11 2R6 39 2R6 H12 H12 H 0 1 N N N -0.452 -6.845 -27.325 -6.153 2.070 1.214 H12 2R6 40 2R6 H13 H13 H 0 1 N N N 1.281 -7.766 -23.510 -2.503 2.644 -0.944 H13 2R6 41 2R6 H14 H14 H 0 1 N N N 2.056 -6.514 -24.539 -3.889 3.722 -1.237 H14 2R6 42 2R6 H15 H15 H 0 1 N N N 0.454 -6.197 -23.791 -2.996 3.818 0.300 H15 2R6 43 2R6 H16 H16 H 0 1 N N N 3.532 -9.168 -25.227 -0.941 1.978 0.905 H16 2R6 44 2R6 H17 H17 H 0 1 N N N 5.031 -8.977 -22.933 0.760 2.805 -0.986 H17 2R6 45 2R6 H18 H18 H 0 1 N N N 4.440 -13.196 -25.352 2.172 -1.255 1.781 H18 2R6 46 2R6 H19 H19 H 0 1 N N N 4.955 -14.001 -23.831 1.724 -1.916 0.190 H19 2R6 47 2R6 H20 H20 H 0 1 N N N 6.847 -12.300 -26.650 3.957 -0.934 -1.499 H20 2R6 48 2R6 H21 H21 H 0 1 N N N 7.441 -13.865 -27.303 5.134 -2.223 -1.148 H21 2R6 49 2R6 H22 H22 H 0 1 N N N 5.688 -13.475 -27.358 3.419 -2.628 -1.400 H22 2R6 50 2R6 H23 H23 H 0 1 N N N 5.967 -15.970 -24.607 3.358 -3.797 0.787 H23 2R6 51 2R6 H24 H24 H 0 1 N N N 5.180 -15.594 -26.177 5.073 -3.402 1.058 H24 2R6 52 2R6 H25 H25 H 0 1 N N N 6.932 -15.984 -26.122 3.852 -2.950 2.272 H25 2R6 53 2R6 H26 H26 H 0 1 N N N 7.612 -14.502 -23.674 4.608 -0.511 2.125 H26 2R6 54 2R6 H27 H27 H 0 1 N N N 8.554 -14.211 -25.176 5.855 -1.086 0.988 H27 2R6 55 2R6 H28 H28 H 0 1 N N N 8.167 -8.649 -23.840 3.871 3.411 -1.983 H28 2R6 56 2R6 H29 H29 H 0 1 N N N 7.518 -8.554 -22.167 2.959 4.359 -0.785 H29 2R6 57 2R6 H30 H30 H 0 1 N N N 8.746 -9.798 -22.586 4.472 3.549 -0.314 H30 2R6 58 # 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 2R6 C10 C7 SING N N 1 2R6 C20 C18 SING N N 2 2R6 O1 C21 DOUB N N 3 2R6 C17 C18 SING N N 4 2R6 C17 C15 SING N N 5 2R6 C9 C7 SING N N 6 2R6 C18 C19 SING N N 7 2R6 C7 C8 SING N N 8 2R6 C7 C6 SING N N 9 2R6 C21 C14 SING N N 10 2R6 C21 N1 SING N N 11 2R6 C15 C16 DOUB Y N 12 2R6 C15 C14 SING Y N 13 2R6 C16 C11 SING Y N 14 2R6 C14 C13 DOUB Y N 15 2R6 C8 C3 SING N N 16 2R6 N1 C22 SING N N 17 2R6 C6 C5 SING N N 18 2R6 C5 O DOUB N N 19 2R6 C5 C4 SING N N 20 2R6 C3 C4 DOUB Y N 21 2R6 C3 N SING Y N 22 2R6 C11 N SING N N 23 2R6 C11 C12 DOUB Y N 24 2R6 C13 C12 SING Y N 25 2R6 C13 C23 SING N N 26 2R6 C4 C1 SING Y N 27 2R6 N C2 SING Y N 28 2R6 C23 C22 SING N N 29 2R6 C1 C2 DOUB Y N 30 2R6 C1 C SING N N 31 2R6 N1 H1 SING N N 32 2R6 C22 H2 SING N N 33 2R6 C22 H3 SING N N 34 2R6 C23 H4 SING N N 35 2R6 C23 H5 SING N N 36 2R6 C12 H6 SING N N 37 2R6 C17 H7 SING N N 38 2R6 C17 H8 SING N N 39 2R6 C18 H9 SING N N 40 2R6 C20 H10 SING N N 41 2R6 C20 H11 SING N N 42 2R6 C20 H12 SING N N 43 2R6 C19 H13 SING N N 44 2R6 C19 H14 SING N N 45 2R6 C19 H15 SING N N 46 2R6 C16 H16 SING N N 47 2R6 C2 H17 SING N N 48 2R6 C8 H18 SING N N 49 2R6 C8 H19 SING N N 50 2R6 C10 H20 SING N N 51 2R6 C10 H21 SING N N 52 2R6 C10 H22 SING N N 53 2R6 C9 H23 SING N N 54 2R6 C9 H24 SING N N 55 2R6 C9 H25 SING N N 56 2R6 C6 H26 SING N N 57 2R6 C6 H27 SING N N 58 2R6 C H28 SING N N 59 2R6 C H29 SING N N 60 2R6 C H30 SING N N 61 # 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 2R6 SMILES ACDLabs 12.01 "O=C2NCCc1cc(cc(c12)CC(C)C)n4c3c(C(=O)CC(C3)(C)C)c(c4)C" 2R6 InChI InChI 1.03 "InChI=1S/C24H30N2O2/c1-14(2)8-17-10-18(9-16-6-7-25-23(28)22(16)17)26-13-15(3)21-19(26)11-24(4,5)12-20(21)27/h9-10,13-14H,6-8,11-12H2,1-5H3,(H,25,28)" 2R6 InChIKey InChI 1.03 WLNBQNXELZHTAX-UHFFFAOYSA-N 2R6 SMILES_CANONICAL CACTVS 3.385 "CC(C)Cc1cc(cc2CCNC(=O)c12)n3cc(C)c4C(=O)CC(C)(C)Cc34" 2R6 SMILES CACTVS 3.385 "CC(C)Cc1cc(cc2CCNC(=O)c12)n3cc(C)c4C(=O)CC(C)(C)Cc34" 2R6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc4c(c(c3)CC(C)C)C(=O)NCC4" 2R6 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc4c(c(c3)CC(C)C)C(=O)NCC4" # 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 2R6 "SYSTEMATIC NAME" ACDLabs 12.01 "8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)-3,4-dihydroisoquinolin-1(2H)-one" 2R6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "8-(2-methylpropyl)-6-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-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 2R6 "Create component" 2014-01-10 RCSB 2R6 "Initial release" 2014-04-09 RCSB #