data_69F # _chem_comp.id 69F _chem_comp.name "(4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-19 _chem_comp.pdbx_modified_date 2016-04-15 _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 358.433 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 69F _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 5I8B _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 69F C4 C1 C 0 1 N N N 26.524 12.328 14.701 3.737 1.590 1.327 C4 69F 1 69F C5 C2 C 0 1 N N N 26.307 12.437 13.227 5.092 1.075 0.919 C5 69F 2 69F C11 C3 C 0 1 Y N N 30.742 14.873 13.800 1.786 -2.582 0.452 C11 69F 3 69F C8 C4 C 0 1 Y N N 28.350 13.732 13.003 4.082 -1.024 0.503 C8 69F 4 69F C9 C5 C 0 1 Y N N 28.686 15.009 12.575 4.065 -2.262 1.124 C9 69F 5 69F C10 C6 C 0 1 Y N N 29.875 15.583 12.992 2.918 -3.036 1.097 C10 69F 6 69F C12 C7 C 0 1 Y N N 30.427 13.574 14.224 1.792 -1.341 -0.183 C12 69F 7 69F C13 C8 C 0 1 Y N N 29.212 12.984 13.824 2.950 -0.560 -0.163 C13 69F 8 69F C1 C9 C 0 1 N N N 27.205 9.960 14.617 3.286 3.084 -0.618 C1 69F 9 69F C2 C10 C 0 1 N N R 27.674 11.366 14.991 2.857 1.801 0.097 C2 69F 10 69F O6 O1 O 0 1 N N N 25.349 11.934 12.660 6.052 1.816 0.918 O6 69F 11 69F N7 N1 N 0 1 N N N 27.176 13.151 12.512 5.230 -0.217 0.555 N7 69F 12 69F N14 N2 N 0 1 N N N 28.919 11.670 14.235 2.986 0.667 -0.823 N14 69F 13 69F C15 C11 C 0 1 Y N N 31.401 12.854 15.083 0.575 -0.853 -0.876 C15 69F 14 69F C16 C12 C 0 1 Y N N 31.126 12.487 16.400 0.635 -0.487 -2.220 C16 69F 15 69F C17 C13 C 0 1 Y N N 32.091 11.822 17.140 -0.498 -0.032 -2.863 C17 69F 16 69F C18 C14 C 0 1 Y N N 33.325 11.514 16.593 -1.696 0.062 -2.178 C18 69F 17 69F C19 C15 C 0 1 Y N N 33.601 11.871 15.280 -1.764 -0.300 -0.839 C19 69F 18 69F C20 C16 C 0 1 Y N N 32.649 12.547 14.530 -0.633 -0.763 -0.188 C20 69F 19 69F O21 O2 O 0 1 N N N 34.817 11.563 14.752 -2.943 -0.206 -0.170 O21 69F 20 69F C22 C17 C 0 1 N N N 35.094 11.867 13.379 -4.070 0.274 -0.905 C22 69F 21 69F C23 C18 C 0 1 Y N N 36.501 11.405 13.096 -5.279 0.311 -0.005 C23 69F 22 69F C24 C19 C 0 1 Y N N 37.467 12.308 12.680 -6.100 -0.797 0.094 C24 69F 23 69F C25 C20 C 0 1 Y N N 38.756 11.871 12.431 -7.205 -0.765 0.924 C25 69F 24 69F C26 C21 C 0 1 Y N N 39.080 10.536 12.605 -7.489 0.374 1.654 C26 69F 25 69F C27 C22 C 0 1 Y N N 38.116 9.636 13.021 -6.667 1.481 1.555 C27 69F 26 69F C28 C23 C 0 1 Y N N 36.827 10.072 13.272 -5.562 1.450 0.725 C28 69F 27 69F H1 H1 H 0 1 N N N 26.768 13.321 15.107 3.261 0.868 1.991 H1 69F 28 69F H2 H2 H 0 1 N N N 25.606 11.953 15.177 3.856 2.537 1.852 H2 69F 29 69F H3 H3 H 0 1 N N N 31.674 15.324 14.109 0.893 -3.190 0.439 H3 69F 30 69F H4 H4 H 0 1 N N N 28.022 15.553 11.919 4.948 -2.624 1.631 H4 69F 31 69F H5 H5 H 0 1 N N N 30.125 16.588 12.685 2.909 -4.001 1.583 H5 69F 32 69F H6 H6 H 0 1 N N N 26.284 9.721 15.169 4.328 2.997 -0.925 H6 69F 33 69F H7 H7 H 0 1 N N N 27.006 9.915 13.536 2.660 3.237 -1.496 H7 69F 34 69F H8 H8 H 0 1 N N N 27.987 9.232 14.876 3.176 3.931 0.059 H8 69F 35 69F H9 H9 H 0 1 N N N 27.890 11.390 16.069 1.817 1.892 0.409 H9 69F 36 69F H10 H10 H 0 1 N N N 26.971 13.283 11.542 6.102 -0.580 0.335 H10 69F 37 69F H11 H11 H 0 1 N N N 28.892 11.112 13.406 3.819 0.751 -1.386 H11 69F 38 69F H12 H12 H 0 1 N N N 30.168 12.719 16.840 1.569 -0.558 -2.758 H12 69F 39 69F H13 H13 H 0 1 N N N 31.877 11.539 18.160 -0.450 0.251 -3.904 H13 69F 40 69F H14 H14 H 0 1 N N N 34.068 10.999 17.184 -2.580 0.418 -2.685 H14 69F 41 69F H15 H15 H 0 1 N N N 32.873 12.838 13.514 -0.686 -1.050 0.852 H15 69F 42 69F H16 H16 H 0 1 N N N 35.012 12.951 13.209 -3.862 1.278 -1.275 H16 69F 43 69F H17 H17 H 0 1 N N N 34.385 11.338 12.725 -4.264 -0.391 -1.747 H17 69F 44 69F H18 H18 H 0 1 N N N 37.214 13.350 12.551 -5.878 -1.687 -0.476 H18 69F 45 69F H19 H19 H 0 1 N N N 39.509 12.571 12.101 -7.847 -1.630 1.001 H19 69F 46 69F H20 H20 H 0 1 N N N 40.088 10.197 12.415 -8.353 0.399 2.301 H20 69F 47 69F H21 H21 H 0 1 N N N 38.369 8.594 13.150 -6.889 2.371 2.125 H21 69F 48 69F H22 H22 H 0 1 N N N 36.075 9.372 13.605 -4.918 2.313 0.650 H22 69F 49 # 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 69F C25 C26 DOUB Y N 1 69F C25 C24 SING Y N 2 69F N7 C8 SING N N 3 69F N7 C5 SING N N 4 69F C9 C10 DOUB Y N 5 69F C9 C8 SING Y N 6 69F C26 C27 SING Y N 7 69F O6 C5 DOUB N N 8 69F C24 C23 DOUB Y N 9 69F C10 C11 SING Y N 10 69F C8 C13 DOUB Y N 11 69F C27 C28 DOUB Y N 12 69F C23 C28 SING Y N 13 69F C23 C22 SING N N 14 69F C5 C4 SING N N 15 69F C22 O21 SING N N 16 69F C11 C12 DOUB Y N 17 69F C13 C12 SING Y N 18 69F C13 N14 SING N N 19 69F C12 C15 SING N N 20 69F N14 C2 SING N N 21 69F C20 C15 DOUB Y N 22 69F C20 C19 SING Y N 23 69F C1 C2 SING N N 24 69F C4 C2 SING N N 25 69F O21 C19 SING N N 26 69F C15 C16 SING Y N 27 69F C19 C18 DOUB Y N 28 69F C16 C17 DOUB Y N 29 69F C18 C17 SING Y N 30 69F C4 H1 SING N N 31 69F C4 H2 SING N N 32 69F C11 H3 SING N N 33 69F C9 H4 SING N N 34 69F C10 H5 SING N N 35 69F C1 H6 SING N N 36 69F C1 H7 SING N N 37 69F C1 H8 SING N N 38 69F C2 H9 SING N N 39 69F N7 H10 SING N N 40 69F N14 H11 SING N N 41 69F C16 H12 SING N N 42 69F C17 H13 SING N N 43 69F C18 H14 SING N N 44 69F C20 H15 SING N N 45 69F C22 H16 SING N N 46 69F C22 H17 SING N N 47 69F C24 H18 SING N N 48 69F C25 H19 SING N N 49 69F C26 H20 SING N N 50 69F C27 H21 SING N N 51 69F C28 H22 SING N N 52 # 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 69F SMILES ACDLabs 12.01 "C4C(C)Nc3c(cccc3c1cccc(c1)OCc2ccccc2)NC4=O" 69F InChI InChI 1.03 "InChI=1S/C23H22N2O2/c1-16-13-22(26)25-21-12-6-11-20(23(21)24-16)18-9-5-10-19(14-18)27-15-17-7-3-2-4-8-17/h2-12,14,16,24H,13,15H2,1H3,(H,25,26)/t16-/m1/s1" 69F InChIKey InChI 1.03 XKIQUMIGIBMUJB-MRXNPFEDSA-N 69F SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cccc(OCc4ccccc4)c3" 69F SMILES CACTVS 3.385 "C[CH]1CC(=O)Nc2cccc(c2N1)c3cccc(OCc4ccccc4)c3" 69F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cccc(c3)OCc4ccccc4" 69F SMILES "OpenEye OEToolkits" 2.0.4 "CC1CC(=O)Nc2cccc(c2N1)c3cccc(c3)OCc4ccccc4" # 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 69F "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-6-[3-(benzyloxy)phenyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one" 69F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(4~{R})-4-methyl-6-(3-phenylmethoxyphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-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 69F "Create component" 2016-02-19 RCSB 69F "Initial release" 2016-04-20 RCSB #