data_DFZ # _chem_comp.id DFZ _chem_comp.name "3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 330.383 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DFZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2BRM _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 DFZ C2 C2 C 0 1 Y N N 6.069 -2.285 19.491 -3.554 -0.053 2.322 C2 DFZ 1 DFZ C10 C10 C 0 1 Y N N 2.093 -4.281 19.729 -1.127 -0.033 -1.466 C10 DFZ 2 DFZ C11 C11 C 0 1 Y N N 0.762 -4.643 19.974 -0.575 -0.023 -2.835 C11 DFZ 3 DFZ C12 C12 C 0 1 Y N N 0.253 -5.909 19.701 -0.864 1.033 -3.701 C12 DFZ 4 DFZ C13 C13 C 0 1 Y N N -1.081 -6.213 19.965 -0.344 1.036 -4.978 C13 DFZ 5 DFZ C14 C14 C 0 1 Y N N -1.930 -5.253 20.509 0.461 -0.005 -5.403 C14 DFZ 6 DFZ C15 C15 C 0 1 Y N N -1.434 -3.984 20.786 0.752 -1.056 -4.550 C15 DFZ 7 DFZ C16 C16 C 0 1 Y N N -0.098 -3.688 20.517 0.244 -1.068 -3.268 C16 DFZ 8 DFZ C19 C19 C 0 1 Y N N 3.510 -7.350 18.916 1.735 -1.117 0.455 C19 DFZ 9 DFZ C20 C20 C 0 1 Y N N 3.388 -8.596 18.304 3.111 -1.126 0.551 C20 DFZ 10 DFZ C21 C21 C 0 1 Y N N 2.656 -8.720 17.126 3.851 -0.087 0.015 C21 DFZ 11 DFZ C22 C22 C 0 1 Y N N 2.055 -7.592 16.567 3.217 0.963 -0.624 C22 DFZ 12 DFZ N1 N1 N 0 1 Y N N 4.852 -2.156 19.981 -3.694 -0.038 1.014 N1 DFZ 13 DFZ C6 C6 C 0 1 Y N N 3.926 -3.099 19.770 -2.628 -0.038 0.213 C6 DFZ 14 DFZ C5 C5 C 0 1 Y N N 4.235 -4.230 19.021 -1.350 -0.049 0.800 C5 DFZ 15 DFZ N9 N9 N 0 1 N N N 5.972 -5.362 17.782 -0.015 -0.087 2.822 N9 DFZ 16 DFZ C4 C4 C 0 1 Y N N 5.539 -4.334 18.517 -1.250 -0.070 2.199 C4 DFZ 17 DFZ N3 N3 N 0 1 Y N N 6.412 -3.344 18.782 -2.373 -0.069 2.913 N3 DFZ 18 DFZ N90 N90 N 0 1 Y N N 2.661 -3.161 20.165 -2.466 -0.025 -1.145 N90 DFZ 19 DFZ C17 C17 C 0 1 Y N N 2.182 -6.343 17.179 1.842 0.980 -0.731 C17 DFZ 20 DFZ C1 C1 C 0 1 Y N N 3.059 -4.983 18.995 -0.385 -0.051 -0.303 C1 DFZ 21 DFZ C18 C18 C 0 1 Y N N 2.910 -6.219 18.360 1.090 -0.064 -0.192 C18 DFZ 22 DFZ C23 C23 C 0 1 N N N 7.592 -4.399 16.192 1.536 -0.120 4.711 C23 DFZ 23 DFZ C8 C8 C 0 1 N N N 7.364 -5.435 17.302 0.067 -0.103 4.284 C8 DFZ 24 DFZ O24 O24 O 0 1 N N N 8.406 -3.325 16.689 2.191 1.046 4.210 O24 DFZ 25 DFZ H2 H2 H 0 1 N N N 6.814 -1.493 19.677 -4.441 -0.053 2.937 H2 DFZ 26 DFZ H12 H12 H 0 1 N N N 0.913 -6.681 19.271 -1.493 1.847 -3.371 H12 DFZ 27 DFZ H13 H13 H 0 1 N N N -1.467 -7.222 19.741 -0.567 1.852 -5.649 H13 DFZ 28 DFZ H14 H14 H 0 1 N N N -2.985 -5.497 20.718 0.865 0.001 -6.404 H14 DFZ 29 DFZ H15 H15 H 0 1 N N N -2.095 -3.214 21.217 1.382 -1.865 -4.888 H15 DFZ 30 DFZ H16 H16 H 0 1 N N N 0.287 -2.678 20.738 0.471 -1.889 -2.604 H16 DFZ 31 DFZ H19 H19 H 0 1 N N N 4.088 -7.256 19.851 1.159 -1.929 0.874 H19 DFZ 32 DFZ H20 H20 H 0 1 N N N 3.870 -9.481 18.751 3.612 -1.943 1.048 H20 DFZ 33 DFZ H21 H21 H 0 1 N N N 2.552 -9.704 16.638 4.928 -0.096 0.096 H21 DFZ 34 DFZ H22 H22 H 0 1 N N N 1.475 -7.687 15.634 3.800 1.771 -1.040 H22 DFZ 35 DFZ H9 H9 H 0 1 N N N 5.324 -6.114 17.547 0.795 -0.088 2.290 H9 DFZ 36 DFZ H90 H90 H 0 1 N N N 2.191 -2.450 20.724 -3.190 -0.012 -1.790 H90 DFZ 37 DFZ H17 H17 H 0 1 N N N 1.706 -5.456 16.728 1.348 1.801 -1.230 H17 DFZ 38 DFZ H231 1H23 H 0 0 N N N 6.633 -4.032 15.758 2.021 -1.010 4.310 H231 DFZ 39 DFZ H232 2H23 H 0 0 N N N 8.021 -4.859 15.271 1.598 -0.132 5.800 H232 DFZ 40 DFZ H8C1 1H8C H 0 0 N N N 7.640 -6.465 16.976 -0.432 -0.994 4.667 H8C1 DFZ 41 DFZ H8C2 2H8C H 0 0 N N N 8.099 -5.325 18.133 -0.417 0.785 4.686 H8C2 DFZ 42 DFZ H24 H24 H 0 1 N N N 8.547 -2.684 16.002 3.112 0.996 4.501 H24 DFZ 43 # 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 DFZ C2 N1 DOUB Y N 1 DFZ C2 N3 SING Y N 2 DFZ C2 H2 SING N N 3 DFZ C10 C11 SING Y N 4 DFZ C10 N90 SING Y N 5 DFZ C10 C1 DOUB Y N 6 DFZ C11 C12 DOUB Y N 7 DFZ C11 C16 SING Y N 8 DFZ C12 C13 SING Y N 9 DFZ C12 H12 SING N N 10 DFZ C13 C14 DOUB Y N 11 DFZ C13 H13 SING N N 12 DFZ C14 C15 SING Y N 13 DFZ C14 H14 SING N N 14 DFZ C15 C16 DOUB Y N 15 DFZ C15 H15 SING N N 16 DFZ C16 H16 SING N N 17 DFZ C19 C20 DOUB Y N 18 DFZ C19 C18 SING Y N 19 DFZ C19 H19 SING N N 20 DFZ C20 C21 SING Y N 21 DFZ C20 H20 SING N N 22 DFZ C21 C22 DOUB Y N 23 DFZ C21 H21 SING N N 24 DFZ C22 C17 SING Y N 25 DFZ C22 H22 SING N N 26 DFZ N1 C6 SING Y N 27 DFZ C6 C5 DOUB Y N 28 DFZ C6 N90 SING Y N 29 DFZ C5 C4 SING Y N 30 DFZ C5 C1 SING Y N 31 DFZ N9 C4 SING N N 32 DFZ N9 C8 SING N N 33 DFZ N9 H9 SING N N 34 DFZ C4 N3 DOUB Y N 35 DFZ N90 H90 SING N N 36 DFZ C17 C18 DOUB Y N 37 DFZ C17 H17 SING N N 38 DFZ C1 C18 SING Y N 39 DFZ C23 C8 SING N N 40 DFZ C23 O24 SING N N 41 DFZ C23 H231 SING N N 42 DFZ C23 H232 SING N N 43 DFZ C8 H8C1 SING N N 44 DFZ C8 H8C2 SING N N 45 DFZ O24 H24 SING N N 46 # 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 DFZ SMILES ACDLabs 10.04 "n1c3c(c(nc1)NCCO)c(c(c2ccccc2)n3)c4ccccc4" DFZ SMILES_CANONICAL CACTVS 3.341 "OCCNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12" DFZ SMILES CACTVS 3.341 "OCCNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12" DFZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc3NCCO" DFZ SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2c3c([nH]c2c4ccccc4)ncnc3NCCO" DFZ InChI InChI 1.03 "InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)" DFZ InChIKey InChI 1.03 MPJYGQHMIFDQIN-UHFFFAOYSA-N # 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 DFZ "SYSTEMATIC NAME" ACDLabs 10.04 "2-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethanol" DFZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(5,6-diphenyl-7H-pyrrolo[3,2-e]pyrimidin-4-yl)amino]ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DFZ "Create component" 2005-05-09 EBI DFZ "Modify aromatic_flag" 2011-06-04 RCSB DFZ "Modify descriptor" 2011-06-04 RCSB #