data_2Q9 # _chem_comp.id 2Q9 _chem_comp.name "2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H34 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-07 _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 434.574 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2Q9 _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 4O05 _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 2Q9 N N N 0 1 N N N 0.714 -9.112 -26.369 3.281 1.399 -1.204 N 2Q9 1 2Q9 C C C 0 1 N N N 0.808 -7.994 -28.523 2.306 3.640 -1.117 C 2Q9 2 2Q9 O1 O1 O 0 1 N N N 9.041 -11.773 -23.875 -5.338 0.867 0.262 O1 2Q9 3 2Q9 C20 C20 C 0 1 N N N 7.902 -12.185 -24.001 -4.207 1.099 0.637 C20 2Q9 4 2Q9 C21 C21 C 0 1 N N N 7.658 -13.618 -24.415 -3.859 2.327 1.465 C21 2Q9 5 2Q9 C22 C22 C 0 1 N N N 6.421 -13.849 -25.297 -2.554 2.920 0.925 C22 2Q9 6 2Q9 C25 C25 C 0 1 N N N 6.163 -15.347 -25.444 -2.251 4.227 1.661 C25 2Q9 7 2Q9 C24 C24 C 0 1 N N N 6.645 -13.246 -26.689 -2.712 3.209 -0.569 C24 2Q9 8 2Q9 C23 C23 C 0 1 N N N 5.210 -13.190 -24.623 -1.391 1.945 1.130 C23 2Q9 9 2Q9 C12 C12 C 0 1 Y N N 5.482 -11.801 -24.124 -1.760 0.602 0.554 C12 2Q9 10 2Q9 C13 C13 C 0 1 Y N N 6.738 -11.298 -23.838 -3.079 0.213 0.330 C13 2Q9 11 2Q9 C14 C14 C 0 1 Y N N 6.558 -9.921 -23.442 -3.027 -1.122 -0.218 C14 2Q9 12 2Q9 C18 C18 C 0 1 N N N 7.627 -8.927 -23.045 -4.143 -2.032 -0.660 C18 2Q9 13 2Q9 C17 C17 C 0 1 N N N 7.022 -7.519 -23.045 -3.530 -3.151 -1.515 C17 2Q9 14 2Q9 N3 N3 N 0 1 N N N 5.690 -7.432 -22.449 -2.372 -3.725 -0.815 N3 2Q9 15 2Q9 C19 C19 C 0 1 N N N 5.223 -6.035 -22.400 -1.988 -5.015 -1.404 C19 2Q9 16 2Q9 C16 C16 C 0 1 N N N 4.730 -8.268 -23.164 -1.234 -2.791 -0.801 C16 2Q9 17 2Q9 C15 C15 C 0 1 Y N N 5.215 -9.645 -23.498 -1.717 -1.458 -0.282 C15 2Q9 18 2Q9 N2 N2 N 0 1 Y N N 4.558 -10.787 -23.919 -0.965 -0.411 0.177 N2 2Q9 19 2Q9 C5 C5 C 0 1 Y N N 3.149 -10.861 -24.201 0.431 -0.403 0.257 C5 2Q9 20 2Q9 C4 C4 C 0 1 Y N N 2.597 -9.959 -25.111 1.160 0.493 -0.511 C4 2Q9 21 2Q9 C6 C6 C 0 1 Y N N 2.361 -11.842 -23.593 1.081 -1.291 1.112 C6 2Q9 22 2Q9 C7 C7 C 0 1 Y N N 1.012 -11.952 -23.921 2.452 -1.289 1.195 C7 2Q9 23 2Q9 C11 C11 C 0 1 N N N 0.189 -13.057 -23.304 3.172 -2.240 2.114 C11 2Q9 24 2Q9 C10 C10 C 0 1 N N N -1.272 -12.678 -23.224 4.502 -2.658 1.491 C10 2Q9 25 2Q9 N1 N1 N 0 1 N N N -1.726 -12.036 -24.471 5.271 -1.491 1.067 N1 2Q9 26 2Q9 C9 C9 C 0 1 N N N -0.974 -11.253 -25.268 4.667 -0.414 0.528 C9 2Q9 27 2Q9 O O O 0 1 N N N -1.447 -10.767 -26.290 5.326 0.530 0.135 O 2Q9 28 2Q9 C8 C8 C 0 1 Y N N 0.443 -11.044 -24.858 3.198 -0.394 0.420 C8 2Q9 29 2Q9 C3 C3 C 0 1 Y N N 1.243 -10.015 -25.445 2.546 0.505 -0.436 C3 2Q9 30 2Q9 C1 C1 C 0 1 N N N 1.455 -8.120 -27.170 2.594 2.422 -1.996 C1 2Q9 31 2Q9 C2 C2 C 0 1 N N N 1.542 -6.791 -26.463 3.482 2.839 -3.170 C2 2Q9 32 2Q9 H1 H1 H 0 1 N N N 0.046 -8.577 -25.852 4.250 1.349 -1.212 H1 2Q9 33 2Q9 H2 H2 H 0 1 N N N 0.765 -8.983 -29.003 1.673 3.343 -0.280 H2 2Q9 34 2Q9 H3 H3 H 0 1 N N N -0.212 -7.598 -28.406 3.244 4.044 -0.737 H3 2Q9 35 2Q9 H4 H4 H 0 1 N N N 1.398 -7.308 -29.149 1.794 4.401 -1.706 H4 2Q9 36 2Q9 H5 H5 H 0 1 N N N 7.540 -14.220 -23.502 -4.659 3.064 1.383 H5 2Q9 37 2Q9 H6 H6 H 0 1 N N N 8.541 -13.965 -24.972 -3.729 2.042 2.509 H6 2Q9 38 2Q9 H7 H7 H 0 1 N N N 6.001 -15.791 -24.451 -1.334 4.663 1.264 H7 2Q9 39 2Q9 H8 H8 H 0 1 N N N 5.270 -15.506 -26.067 -3.077 4.924 1.517 H8 2Q9 40 2Q9 H9 H9 H 0 1 N N N 7.032 -15.824 -25.921 -2.127 4.025 2.724 H9 2Q9 41 2Q9 H10 H10 H 0 1 N N N 6.832 -12.166 -26.596 -2.918 2.279 -1.100 H10 2Q9 42 2Q9 H11 H11 H 0 1 N N N 7.513 -13.729 -27.162 -3.539 3.903 -0.720 H11 2Q9 43 2Q9 H12 H12 H 0 1 N N N 5.751 -13.411 -27.308 -1.793 3.651 -0.953 H12 2Q9 44 2Q9 H13 H13 H 0 1 N N N 4.389 -13.143 -25.353 -0.504 2.326 0.624 H13 2Q9 45 2Q9 H14 H14 H 0 1 N N N 4.906 -13.813 -23.769 -1.187 1.841 2.195 H14 2Q9 46 2Q9 H15 H15 H 0 1 N N N 8.000 -9.168 -22.039 -4.635 -2.462 0.212 H15 2Q9 47 2Q9 H16 H16 H 0 1 N N N 8.458 -8.972 -23.764 -4.865 -1.470 -1.252 H16 2Q9 48 2Q9 H17 H17 H 0 1 N N N 7.695 -6.856 -22.481 -4.275 -3.929 -1.683 H17 2Q9 49 2Q9 H18 H18 H 0 1 N N N 6.955 -7.174 -24.087 -3.210 -2.742 -2.473 H18 2Q9 50 2Q9 H20 H20 H 0 1 N N N 5.958 -5.421 -21.858 -1.660 -4.861 -2.432 H20 2Q9 51 2Q9 H21 H21 H 0 1 N N N 5.108 -5.651 -23.424 -1.174 -5.450 -0.824 H21 2Q9 52 2Q9 H22 H22 H 0 1 N N N 4.254 -5.990 -21.881 -2.844 -5.689 -1.392 H22 2Q9 53 2Q9 H23 H23 H 0 1 N N N 4.470 -7.760 -24.105 -0.451 -3.177 -0.149 H23 2Q9 54 2Q9 H24 H24 H 0 1 N N N 3.830 -8.365 -22.539 -0.845 -2.672 -1.812 H24 2Q9 55 2Q9 H25 H25 H 0 1 N N N 3.226 -9.207 -25.563 0.649 1.181 -1.169 H25 2Q9 56 2Q9 H26 H26 H 0 1 N N N 2.798 -12.514 -22.869 0.505 -1.982 1.710 H26 2Q9 57 2Q9 H27 H27 H 0 1 N N N 0.290 -13.964 -23.918 3.358 -1.750 3.070 H27 2Q9 58 2Q9 H28 H28 H 0 1 N N N 0.563 -13.258 -22.289 2.555 -3.124 2.276 H28 2Q9 59 2Q9 H29 H29 H 0 1 N N N -1.416 -11.978 -22.387 5.080 -3.220 2.224 H29 2Q9 60 2Q9 H30 H30 H 0 1 N N N -1.869 -13.585 -23.050 4.308 -3.291 0.625 H30 2Q9 61 2Q9 H31 H31 H 0 1 N N N -2.673 -12.196 -24.749 6.235 -1.491 1.176 H31 2Q9 62 2Q9 H32 H32 H 0 1 N N N 2.480 -8.492 -27.318 1.656 2.017 -2.375 H32 2Q9 63 2Q9 H33 H33 H 0 1 N N N 2.020 -6.928 -25.482 4.420 3.243 -2.791 H33 2Q9 64 2Q9 H34 H34 H 0 1 N N N 2.140 -6.093 -27.067 3.687 1.971 -3.797 H34 2Q9 65 2Q9 H35 H35 H 0 1 N N N 0.530 -6.383 -26.325 2.970 3.600 -3.760 H35 2Q9 66 # 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 2Q9 C C1 SING N N 1 2Q9 C1 C2 SING N N 2 2Q9 C1 N SING N N 3 2Q9 C24 C22 SING N N 4 2Q9 N C3 SING N N 5 2Q9 O C9 DOUB N N 6 2Q9 C3 C4 DOUB Y N 7 2Q9 C3 C8 SING Y N 8 2Q9 C25 C22 SING N N 9 2Q9 C22 C23 SING N N 10 2Q9 C22 C21 SING N N 11 2Q9 C9 C8 SING N N 12 2Q9 C9 N1 SING N N 13 2Q9 C4 C5 SING Y N 14 2Q9 C8 C7 DOUB Y N 15 2Q9 C23 C12 SING N N 16 2Q9 N1 C10 SING N N 17 2Q9 C21 C20 SING N N 18 2Q9 C5 N2 SING N N 19 2Q9 C5 C6 DOUB Y N 20 2Q9 C12 N2 SING Y N 21 2Q9 C12 C13 DOUB Y N 22 2Q9 C20 O1 DOUB N N 23 2Q9 C20 C13 SING N N 24 2Q9 C7 C6 SING Y N 25 2Q9 C7 C11 SING N N 26 2Q9 N2 C15 SING Y N 27 2Q9 C13 C14 SING Y N 28 2Q9 C15 C14 DOUB Y N 29 2Q9 C15 C16 SING N N 30 2Q9 C14 C18 SING N N 31 2Q9 C11 C10 SING N N 32 2Q9 C16 N3 SING N N 33 2Q9 C18 C17 SING N N 34 2Q9 C17 N3 SING N N 35 2Q9 N3 C19 SING N N 36 2Q9 N H1 SING N N 37 2Q9 C H2 SING N N 38 2Q9 C H3 SING N N 39 2Q9 C H4 SING N N 40 2Q9 C21 H5 SING N N 41 2Q9 C21 H6 SING N N 42 2Q9 C25 H7 SING N N 43 2Q9 C25 H8 SING N N 44 2Q9 C25 H9 SING N N 45 2Q9 C24 H10 SING N N 46 2Q9 C24 H11 SING N N 47 2Q9 C24 H12 SING N N 48 2Q9 C23 H13 SING N N 49 2Q9 C23 H14 SING N N 50 2Q9 C18 H15 SING N N 51 2Q9 C18 H16 SING N N 52 2Q9 C17 H17 SING N N 53 2Q9 C17 H18 SING N N 54 2Q9 C19 H20 SING N N 55 2Q9 C19 H21 SING N N 56 2Q9 C19 H22 SING N N 57 2Q9 C16 H23 SING N N 58 2Q9 C16 H24 SING N N 59 2Q9 C4 H25 SING N N 60 2Q9 C6 H26 SING N N 61 2Q9 C11 H27 SING N N 62 2Q9 C11 H28 SING N N 63 2Q9 C10 H29 SING N N 64 2Q9 C10 H30 SING N N 65 2Q9 N1 H31 SING N N 66 2Q9 C1 H32 SING N N 67 2Q9 C2 H33 SING N N 68 2Q9 C2 H34 SING N N 69 2Q9 C2 H35 SING N N 70 # 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 2Q9 SMILES ACDLabs 12.01 "O=C5NCCc4cc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc(NC(C)C)c45" 2Q9 InChI InChI 1.03 "InChI=1S/C26H34N4O2/c1-15(2)28-19-11-17(10-16-6-8-27-25(32)23(16)19)30-20-12-26(3,4)13-22(31)24(20)18-7-9-29(5)14-21(18)30/h10-11,15,28H,6-9,12-14H2,1-5H3,(H,27,32)" 2Q9 InChIKey InChI 1.03 SAYWXJCRCITRBW-UHFFFAOYSA-N 2Q9 SMILES_CANONICAL CACTVS 3.385 "CC(C)Nc1cc(cc2CCNC(=O)c12)n3c4CN(C)CCc4c5C(=O)CC(C)(C)Cc35" 2Q9 SMILES CACTVS 3.385 "CC(C)Nc1cc(cc2CCNC(=O)c12)n3c4CN(C)CCc4c5C(=O)CC(C)(C)Cc35" 2Q9 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)Nc1cc(cc2c1C(=O)NCC2)n3c4c(c5c3CN(CC5)C)C(=O)CC(C4)(C)C" 2Q9 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)Nc1cc(cc2c1C(=O)NCC2)n3c4c(c5c3CN(CC5)C)C(=O)CC(C4)(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 2Q9 "SYSTEMATIC NAME" ACDLabs 12.01 "2,7,7-trimethyl-9-[1-oxo-8-(propan-2-ylamino)-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,2,3,4,6,7,8,9-octahydro-5H-beta-carbolin-5-one" 2Q9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,7,7-trimethyl-9-[1-oxidanylidene-8-(propan-2-ylamino)-3,4-dihydro-2H-isoquinolin-6-yl]-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-5-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 2Q9 "Create component" 2014-01-07 RCSB 2Q9 "Initial release" 2014-04-09 RCSB #