data_6EZ # _chem_comp.id 6EZ _chem_comp.name "(3-exo)-N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)-8-oxabicyclo[3.2.1]octane-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-25 _chem_comp.pdbx_modified_date 2016-08-24 _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 340.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6EZ _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 5IX0 _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 6EZ C2 C1 C 0 1 Y N N 63.488 28.139 6.478 -5.466 -1.913 -0.072 C2 6EZ 1 6EZ C3 C2 C 0 1 Y N N 64.838 27.982 6.174 -4.135 -2.277 -0.195 C3 6EZ 2 6EZ C4 C3 C 0 1 Y N N 65.280 28.096 4.862 -3.149 -1.312 -0.180 C4 6EZ 3 6EZ C5 C4 C 0 1 Y N N 64.360 28.376 3.833 -3.494 0.031 -0.041 C5 6EZ 4 6EZ C6 C5 C 0 1 Y N N 62.998 28.535 4.169 -4.834 0.393 0.082 C6 6EZ 5 6EZ C7 C6 C 0 1 Y N N 62.569 28.412 5.479 -5.813 -0.578 0.061 C7 6EZ 6 6EZ C9 C7 C 0 1 Y N N 66.024 29.155 2.103 -1.097 0.707 -0.143 C9 6EZ 7 6EZ C10 C8 C 0 1 Y N N 66.448 29.287 0.784 -0.113 1.681 -0.127 C10 6EZ 8 6EZ C12 C9 C 0 1 N N N 67.970 30.967 -0.245 1.675 0.164 0.289 C12 6EZ 9 6EZ O13 O1 O 0 1 N N N 67.086 31.453 -0.934 0.890 -0.599 0.811 O13 6EZ 10 6EZ C15 C10 C 0 1 N N N 70.371 30.419 -0.759 3.372 -1.533 0.922 C15 6EZ 11 6EZ C16 C11 C 0 1 N N S 71.810 30.975 -0.900 4.835 -1.950 0.709 C16 6EZ 12 6EZ C17 C12 C 0 1 N N N 72.305 31.750 0.348 5.734 -0.751 1.089 C17 6EZ 13 6EZ C18 C13 C 0 1 N N N 71.903 33.212 0.047 5.878 0.039 -0.231 C18 6EZ 14 6EZ C19 C14 C 0 1 N N R 71.105 33.130 -1.268 5.048 -0.780 -1.247 C19 6EZ 15 6EZ C20 C15 C 0 1 N N N 69.614 32.836 -0.952 3.605 -0.255 -1.214 C20 6EZ 16 6EZ C22 C16 C 0 1 Y N N 65.640 28.748 -0.231 -0.465 3.024 0.012 C22 6EZ 17 6EZ C24 C17 C 0 1 Y N N 64.432 28.110 0.069 -1.800 3.384 0.135 C24 6EZ 18 6EZ F1 F1 F 0 1 N N N 63.052 28.020 7.740 -6.429 -2.861 -0.086 F1 6EZ 19 6EZ C8 C18 C 0 1 Y N N 64.815 28.509 2.422 -2.436 1.071 -0.019 C8 6EZ 20 6EZ N11 N1 N 0 1 N N N 67.690 29.932 0.591 1.235 1.318 -0.250 N11 6EZ 21 6EZ C14 C19 C 0 1 N N S 69.399 31.491 -0.218 3.142 -0.178 0.245 C14 6EZ 22 6EZ O21 O2 O 0 1 N N N 71.706 31.990 -1.930 5.037 -2.121 -0.711 O21 6EZ 23 6EZ N23 N2 N 0 1 N N N 65.994 28.853 -1.555 0.527 4.009 0.029 N23 6EZ 24 6EZ C25 C20 C 0 1 Y N N 64.031 27.985 1.383 -2.783 2.414 0.120 C25 6EZ 25 6EZ H1 H1 H 0 1 N N N 65.545 27.770 6.963 -3.869 -3.318 -0.302 H1 6EZ 26 6EZ H2 H2 H 0 1 N N N 66.328 27.970 4.631 -2.112 -1.598 -0.276 H2 6EZ 27 6EZ H3 H3 H 0 1 N N N 62.281 28.756 3.393 -5.105 1.433 0.190 H3 6EZ 28 6EZ H4 H4 H 0 1 N N N 61.523 28.528 5.721 -6.852 -0.298 0.156 H4 6EZ 29 6EZ H5 H5 H 0 1 N N N 66.635 29.556 2.898 -0.827 -0.332 -0.255 H5 6EZ 30 6EZ H6 H6 H 0 1 N N N 70.019 30.083 -1.746 2.711 -2.279 0.481 H6 6EZ 31 6EZ H7 H7 H 0 1 N N N 70.384 29.566 -0.065 3.166 -1.447 1.989 H7 6EZ 32 6EZ H8 H8 H 0 1 N N N 72.515 30.175 -1.170 5.088 -2.846 1.276 H8 6EZ 33 6EZ H9 H9 H 0 1 N N N 71.809 31.385 1.260 5.253 -0.138 1.851 H9 6EZ 34 6EZ H10 H10 H 0 1 N N N 73.395 31.657 0.462 6.707 -1.099 1.438 H10 6EZ 35 6EZ H11 H11 H 0 1 N N N 72.796 33.843 -0.079 5.468 1.043 -0.122 H11 6EZ 36 6EZ H12 H12 H 0 1 N N N 71.278 33.618 0.856 6.924 0.085 -0.537 H12 6EZ 37 6EZ H13 H13 H 0 1 N N N 71.207 34.057 -1.851 5.473 -0.736 -2.250 H13 6EZ 38 6EZ H14 H14 H 0 1 N N N 69.225 33.646 -0.318 3.567 0.738 -1.662 H14 6EZ 39 6EZ H15 H15 H 0 1 N N N 69.055 32.811 -1.899 2.957 -0.933 -1.768 H15 6EZ 40 6EZ H16 H16 H 0 1 N N N 63.815 27.717 -0.725 -2.071 4.424 0.243 H16 6EZ 41 6EZ H17 H17 H 0 1 N N N 68.455 29.586 1.134 1.852 1.898 -0.724 H17 6EZ 42 6EZ H18 H18 H 0 1 N N N 69.663 31.658 0.837 3.711 0.591 0.768 H18 6EZ 43 6EZ H19 H19 H 0 1 N N N 66.872 29.326 -1.629 0.283 4.942 0.126 H19 6EZ 44 6EZ H20 H20 H 0 1 N N N 66.074 27.939 -1.952 1.460 3.758 -0.057 H20 6EZ 45 6EZ H21 H21 H 0 1 N N N 63.105 27.479 1.614 -3.821 2.697 0.216 H21 6EZ 46 # 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 6EZ O21 C19 SING N N 1 6EZ O21 C16 SING N N 2 6EZ N23 C22 SING N N 3 6EZ C19 C20 SING N N 4 6EZ C19 C18 SING N N 5 6EZ C20 C14 SING N N 6 6EZ O13 C12 DOUB N N 7 6EZ C16 C15 SING N N 8 6EZ C16 C17 SING N N 9 6EZ C15 C14 SING N N 10 6EZ C12 C14 SING N N 11 6EZ C12 N11 SING N N 12 6EZ C22 C24 DOUB Y N 13 6EZ C22 C10 SING Y N 14 6EZ C18 C17 SING N N 15 6EZ C24 C25 SING Y N 16 6EZ N11 C10 SING N N 17 6EZ C10 C9 DOUB Y N 18 6EZ C25 C8 DOUB Y N 19 6EZ C9 C8 SING Y N 20 6EZ C8 C5 SING N N 21 6EZ C5 C6 DOUB Y N 22 6EZ C5 C4 SING Y N 23 6EZ C6 C7 SING Y N 24 6EZ C4 C3 DOUB Y N 25 6EZ C7 C2 DOUB Y N 26 6EZ C3 C2 SING Y N 27 6EZ C2 F1 SING N N 28 6EZ C3 H1 SING N N 29 6EZ C4 H2 SING N N 30 6EZ C6 H3 SING N N 31 6EZ C7 H4 SING N N 32 6EZ C9 H5 SING N N 33 6EZ C15 H6 SING N N 34 6EZ C15 H7 SING N N 35 6EZ C16 H8 SING N N 36 6EZ C17 H9 SING N N 37 6EZ C17 H10 SING N N 38 6EZ C18 H11 SING N N 39 6EZ C18 H12 SING N N 40 6EZ C19 H13 SING N N 41 6EZ C20 H14 SING N N 42 6EZ C20 H15 SING N N 43 6EZ C24 H16 SING N N 44 6EZ N11 H17 SING N N 45 6EZ C14 H18 SING N N 46 6EZ N23 H19 SING N N 47 6EZ N23 H20 SING N N 48 6EZ C25 H21 SING N N 49 # 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 6EZ SMILES ACDLabs 12.01 "c1(F)ccc(cc1)c2cc(c(cc2)N)NC(C3CC4CCC(C3)O4)=O" 6EZ InChI InChI 1.03 "InChI=1S/C20H21FN2O2/c21-15-4-1-12(2-5-15)13-3-8-18(22)19(11-13)23-20(24)14-9-16-6-7-17(10-14)25-16/h1-5,8,11,14,16-17H,6-7,9-10,22H2,(H,23,24)/t14-,16-,17+" 6EZ InChIKey InChI 1.03 SBKJRDAJADZOCH-XGBSXSJOSA-N 6EZ SMILES_CANONICAL CACTVS 3.385 "Nc1ccc(cc1NC(=O)[C@H]2C[C@@H]3CC[C@H](C2)O3)c4ccc(F)cc4" 6EZ SMILES CACTVS 3.385 "Nc1ccc(cc1NC(=O)[CH]2C[CH]3CC[CH](C2)O3)c4ccc(F)cc4" 6EZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1c2ccc(c(c2)NC(=O)C3C[C@H]4CC[C@@H](C3)O4)N)F" 6EZ SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1c2ccc(c(c2)NC(=O)C3CC4CCC(C3)O4)N)F" # 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 6EZ "SYSTEMATIC NAME" ACDLabs 12.01 "(3-exo)-N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)-8-oxabicyclo[3.2.1]octane-3-carboxamide" 6EZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1~{S},5~{R})-~{N}-[2-azanyl-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6EZ "Create component" 2016-03-25 RCSB 6EZ "Initial release" 2016-08-31 RCSB #