data_2Q8 # _chem_comp.id 2Q8 _chem_comp.name "4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H25 N3 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 2014-12-19 _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 351.442 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2Q8 _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 4O04 _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 2Q8 O1 O1 O 0 1 N N N 8.676 -12.362 -24.210 -4.665 -0.639 -0.057 O1 2Q8 1 2Q8 C18 C18 C 0 1 N N N 7.505 -12.711 -24.304 -3.555 -1.086 -0.257 C18 2Q8 2 2Q8 C19 C19 C 0 1 N N N 7.167 -14.138 -24.677 -3.316 -2.546 -0.614 C19 2Q8 3 2Q8 C1 C1 C 0 1 N N N 5.901 -14.315 -25.532 -2.104 -3.045 0.178 C1 2Q8 4 2Q8 C20 C20 C 0 1 N N N 5.549 -15.797 -25.640 -1.922 -4.543 -0.069 C20 2Q8 5 2Q8 C C C 0 1 N N N 6.138 -13.762 -26.942 -2.345 -2.807 1.671 C 2Q8 6 2Q8 C4 C4 C 0 1 Y N N 6.390 -11.762 -24.105 -2.347 -0.257 -0.179 C4 2Q8 7 2Q8 C5 C5 C 0 1 Y N N 6.296 -10.369 -23.739 -2.167 1.174 -0.094 C5 2Q8 8 2Q8 C16 C16 C 0 1 N N N 7.431 -9.433 -23.399 -3.190 2.278 -0.054 C16 2Q8 9 2Q8 C15 C15 C 0 1 N N N 6.913 -7.995 -23.439 -2.489 3.556 0.430 C15 2Q8 10 2Q8 N2 N2 N 0 1 N N N 5.611 -7.811 -22.799 -1.250 3.754 -0.336 N2 2Q8 11 2Q8 C17 C17 C 0 1 N N N 5.238 -6.389 -22.771 -0.746 5.125 -0.175 C17 2Q8 12 2Q8 C14 C14 C 0 1 N N N 4.580 -8.598 -23.471 -0.223 2.767 0.037 C14 2Q8 13 2Q8 C6 C6 C 0 1 Y N N 4.970 -10.008 -23.788 -0.831 1.389 -0.052 C6 2Q8 14 2Q8 N N N 0 1 Y N N 4.239 -11.118 -24.176 -0.184 0.187 -0.102 N 2Q8 15 2Q8 C3 C3 C 0 1 Y N N 5.102 -12.192 -24.374 -1.073 -0.817 -0.179 C3 2Q8 16 2Q8 C2 C2 C 0 1 N N N 4.745 -13.567 -24.855 -0.834 -2.305 -0.252 C2 2Q8 17 2Q8 C7 C7 C 0 1 Y N N 2.810 -11.125 -24.394 1.204 0.025 -0.079 C7 2Q8 18 2Q8 C12 C12 C 0 1 Y N N 2.228 -10.174 -25.238 1.860 -0.495 -1.189 C12 2Q8 19 2Q8 C11 C11 C 0 1 Y N N 0.859 -10.183 -25.452 3.228 -0.656 -1.170 C11 2Q8 20 2Q8 C10 C10 C 0 1 Y N N 0.046 -11.146 -24.849 3.956 -0.296 -0.033 C10 2Q8 21 2Q8 C13 C13 C 0 1 N N N -1.430 -11.155 -25.155 5.423 -0.467 -0.009 C13 2Q8 22 2Q8 N1 N1 N 0 1 N N N -2.248 -11.724 -24.276 6.123 -0.119 1.089 N1 2Q8 23 2Q8 O O O 0 1 N N N -1.832 -10.650 -26.205 5.998 -0.921 -0.978 O 2Q8 24 2Q8 C9 C9 C 0 1 Y N N 0.633 -12.095 -24.008 3.293 0.227 1.080 C9 2Q8 25 2Q8 C8 C8 C 0 1 Y N N 2.002 -12.086 -23.772 1.926 0.389 1.052 C8 2Q8 26 2Q8 H1 H1 H 0 1 N N N 7.030 -14.709 -23.747 -4.194 -3.136 -0.353 H1 2Q8 27 2Q8 H2 H2 H 0 1 N N N 8.017 -14.552 -25.240 -3.119 -2.635 -1.683 H2 2Q8 28 2Q8 H3 H3 H 0 1 N N N 5.376 -16.208 -24.634 -1.073 -4.907 0.510 H3 2Q8 29 2Q8 H4 H4 H 0 1 N N N 4.638 -15.914 -26.245 -2.824 -5.074 0.236 H4 2Q8 30 2Q8 H5 H5 H 0 1 N N N 6.379 -16.337 -26.119 -1.739 -4.717 -1.130 H5 2Q8 31 2Q8 H6 H6 H 0 1 N N N 6.393 -12.694 -26.879 -2.465 -1.739 1.854 H6 2Q8 32 2Q8 H7 H7 H 0 1 N N N 6.966 -14.309 -27.416 -3.248 -3.332 1.981 H7 2Q8 33 2Q8 H8 H8 H 0 1 N N N 5.225 -13.886 -27.543 -1.494 -3.180 2.240 H8 2Q8 34 2Q8 H9 H9 H 0 1 N N N 7.810 -9.662 -22.392 -3.601 2.438 -1.051 H9 2Q8 35 2Q8 H10 H10 H 0 1 N N N 8.242 -9.554 -24.132 -3.991 2.013 0.637 H10 2Q8 36 2Q8 H11 H11 H 0 1 N N N 7.643 -7.350 -22.928 -3.148 4.411 0.281 H11 2Q8 37 2Q8 H12 H12 H 0 1 N N N 6.827 -7.688 -24.492 -2.250 3.461 1.489 H12 2Q8 38 2Q8 H14 H14 H 0 1 N N N 6.025 -5.813 -22.262 -0.475 5.292 0.867 H14 2Q8 39 2Q8 H15 H15 H 0 1 N N N 5.122 -6.020 -23.801 0.131 5.265 -0.807 H15 2Q8 40 2Q8 H16 H16 H 0 1 N N N 4.288 -6.270 -22.229 -1.521 5.833 -0.467 H16 2Q8 41 2Q8 H17 H17 H 0 1 N N N 4.326 -8.093 -24.415 0.622 2.840 -0.648 H17 2Q8 42 2Q8 H18 H18 H 0 1 N N N 3.694 -8.627 -22.820 0.114 2.955 1.056 H18 2Q8 43 2Q8 H19 H19 H 0 1 N N N 3.922 -13.477 -25.579 -0.012 -2.577 0.411 H19 2Q8 44 2Q8 H20 H20 H 0 1 N N N 4.410 -14.159 -23.990 -0.583 -2.579 -1.276 H20 2Q8 45 2Q8 H21 H21 H 0 1 N N N 2.846 -9.433 -25.723 1.297 -0.774 -2.068 H21 2Q8 46 2Q8 H22 H22 H 0 1 N N N 0.415 -9.436 -26.093 3.737 -1.061 -2.032 H22 2Q8 47 2Q8 H23 H23 H 0 1 N N N -3.231 -11.754 -24.455 5.664 0.244 1.862 H23 2Q8 48 2Q8 H24 H24 H 0 1 N N N -1.880 -12.122 -23.436 7.087 -0.231 1.105 H24 2Q8 49 2Q8 H25 H25 H 0 1 N N N 0.015 -12.844 -23.536 3.853 0.506 1.961 H25 2Q8 50 2Q8 H26 H26 H 0 1 N N N 2.442 -12.818 -23.111 1.413 0.797 1.911 H26 2Q8 51 # 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 2Q8 C C1 SING N N 1 2Q8 O C13 DOUB N N 2 2Q8 C20 C1 SING N N 3 2Q8 C1 C2 SING N N 4 2Q8 C1 C19 SING N N 5 2Q8 C11 C12 DOUB Y N 6 2Q8 C11 C10 SING Y N 7 2Q8 C12 C7 SING Y N 8 2Q8 C13 C10 SING N N 9 2Q8 C13 N1 SING N N 10 2Q8 C2 C3 SING N N 11 2Q8 C10 C9 DOUB Y N 12 2Q8 C19 C18 SING N N 13 2Q8 C7 N SING N N 14 2Q8 C7 C8 DOUB Y N 15 2Q8 C3 N SING Y N 16 2Q8 C3 C4 DOUB Y N 17 2Q8 C18 O1 DOUB N N 18 2Q8 C18 C4 SING N N 19 2Q8 N C6 SING Y N 20 2Q8 C4 C5 SING Y N 21 2Q8 C9 C8 SING Y N 22 2Q8 C6 C5 DOUB Y N 23 2Q8 C6 C14 SING N N 24 2Q8 C5 C16 SING N N 25 2Q8 C14 N2 SING N N 26 2Q8 C15 C16 SING N N 27 2Q8 C15 N2 SING N N 28 2Q8 N2 C17 SING N N 29 2Q8 C19 H1 SING N N 30 2Q8 C19 H2 SING N N 31 2Q8 C20 H3 SING N N 32 2Q8 C20 H4 SING N N 33 2Q8 C20 H5 SING N N 34 2Q8 C H6 SING N N 35 2Q8 C H7 SING N N 36 2Q8 C H8 SING N N 37 2Q8 C16 H9 SING N N 38 2Q8 C16 H10 SING N N 39 2Q8 C15 H11 SING N N 40 2Q8 C15 H12 SING N N 41 2Q8 C17 H14 SING N N 42 2Q8 C17 H15 SING N N 43 2Q8 C17 H16 SING N N 44 2Q8 C14 H17 SING N N 45 2Q8 C14 H18 SING N N 46 2Q8 C2 H19 SING N N 47 2Q8 C2 H20 SING N N 48 2Q8 C12 H21 SING N N 49 2Q8 C11 H22 SING N N 50 2Q8 N1 H23 SING N N 51 2Q8 N1 H24 SING N N 52 2Q8 C9 H25 SING N N 53 2Q8 C8 H26 SING N N 54 # 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 2Q8 SMILES ACDLabs 12.01 "O=C(N)c4ccc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc4" 2Q8 InChI InChI 1.03 "InChI=1S/C21H25N3O2/c1-21(2)10-16-19(18(25)11-21)15-8-9-23(3)12-17(15)24(16)14-6-4-13(5-7-14)20(22)26/h4-7H,8-12H2,1-3H3,(H2,22,26)" 2Q8 InChIKey InChI 1.03 SMJJAAHWGIEVIU-UHFFFAOYSA-N 2Q8 SMILES_CANONICAL CACTVS 3.385 "CN1CCc2c(C1)n(c3CC(C)(C)CC(=O)c23)c4ccc(cc4)C(N)=O" 2Q8 SMILES CACTVS 3.385 "CN1CCc2c(C1)n(c3CC(C)(C)CC(=O)c23)c4ccc(cc4)C(N)=O" 2Q8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC1(Cc2c(c3c(n2c4ccc(cc4)C(=O)N)CN(CC3)C)C(=O)C1)C" 2Q8 SMILES "OpenEye OEToolkits" 1.7.6 "CC1(Cc2c(c3c(n2c4ccc(cc4)C(=O)N)CN(CC3)C)C(=O)C1)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 2Q8 "SYSTEMATIC NAME" ACDLabs 12.01 "4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide" 2Q8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-(2,7,7-trimethyl-5-oxidanylidene-3,4,6,8-tetrahydro-1H-pyrido[3,4-b]indol-9-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2Q8 "Create component" 2014-01-07 RCSB 2Q8 "Initial release" 2014-12-24 RCSB #