data_BY2 # _chem_comp.id BY2 _chem_comp.name "[3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H22 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-30 _chem_comp.pdbx_modified_date 2018-11-09 _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 266.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BY2 _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 6EUL _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 BY2 C10 C1 C 0 1 N N N 40.132 22.841 22.827 3.889 2.713 -0.154 C10 BY2 1 BY2 C11 C2 C 0 1 N N N 44.494 18.047 26.075 -2.385 0.174 -0.014 C11 BY2 2 BY2 C12 C3 C 0 1 N N N 46.344 18.931 27.442 -4.488 1.069 -0.857 C12 BY2 3 BY2 C13 C4 C 0 1 N N N 45.635 19.500 28.660 -5.284 -0.111 -1.419 C13 BY2 4 BY2 C14 C5 C 0 1 N N N 45.691 16.503 27.672 -4.144 0.610 1.614 C14 BY2 5 BY2 C01 C6 C 0 1 Y N N 40.829 19.776 23.184 2.078 -1.822 -0.026 C01 BY2 6 BY2 C02 C7 C 0 1 Y N N 40.724 18.849 24.216 1.036 -2.668 0.326 C02 BY2 7 BY2 C03 C8 C 0 1 Y N N 41.749 18.705 25.130 -0.194 -2.143 0.667 C03 BY2 8 BY2 C04 C9 C 0 1 Y N N 42.905 19.485 25.014 -0.389 -0.770 0.659 C04 BY2 9 BY2 C05 C10 C 0 1 Y N N 42.998 20.409 23.979 0.652 0.076 0.308 C05 BY2 10 BY2 C06 C11 C 0 1 Y N N 41.973 20.574 23.058 1.884 -0.449 -0.034 C06 BY2 11 BY2 C07 C12 C 0 1 N N R 42.183 21.644 21.956 3.016 0.470 -0.415 C07 BY2 12 BY2 C08 C13 C 0 1 N N N 41.983 21.112 20.530 3.064 0.615 -1.937 C08 BY2 13 BY2 C09 C14 C 0 1 N N N 41.381 23.772 20.989 2.657 1.676 1.654 C09 BY2 14 BY2 N01 N1 N 0 1 N N N 41.438 22.911 22.174 2.803 1.789 0.196 N01 BY2 15 BY2 N02 N2 N 0 1 N N N 45.591 17.791 26.986 -3.636 0.605 0.240 N02 BY2 16 BY2 O01 O1 O 0 1 N N N 43.984 19.360 25.931 -1.601 -0.252 0.995 O01 BY2 17 BY2 O02 O2 O 0 1 N N N 39.759 19.888 22.289 3.292 -2.339 -0.356 O02 BY2 18 BY2 O03 O3 O 0 1 N N N 44.059 17.121 25.464 -1.963 0.170 -1.154 O03 BY2 19 BY2 H1 H1 H 0 1 N N N 40.198 22.191 23.712 3.930 2.832 -1.237 H1 BY2 20 BY2 H2 H2 H 0 1 N N N 39.822 23.850 23.136 3.706 3.682 0.311 H2 BY2 21 BY2 H3 H3 H 0 1 N N N 39.392 22.429 22.124 4.837 2.311 0.203 H3 BY2 22 BY2 H4 H4 H 0 1 N N N 47.364 18.621 27.714 -3.867 1.496 -1.644 H4 BY2 23 BY2 H5 H5 H 0 1 N N N 46.391 19.690 26.648 -5.177 1.828 -0.486 H5 BY2 24 BY2 H6 H6 H 0 1 N N N 46.189 20.375 29.032 -4.595 -0.870 -1.790 H6 BY2 25 BY2 H7 H7 H 0 1 N N N 44.615 19.803 28.382 -5.905 -0.538 -0.632 H7 BY2 26 BY2 H8 H8 H 0 1 N N N 45.588 18.734 29.448 -5.918 0.235 -2.236 H8 BY2 27 BY2 H9 H9 H 0 1 N N N 46.583 16.498 28.316 -3.914 1.567 2.083 H9 BY2 28 BY2 H10 H10 H 0 1 N N N 44.793 16.345 28.288 -5.223 0.460 1.603 H10 BY2 29 BY2 H11 H11 H 0 1 N N N 45.772 15.697 26.928 -3.671 -0.194 2.179 H11 BY2 30 BY2 H12 H12 H 0 1 N N N 39.837 18.239 24.303 1.188 -3.738 0.332 H12 BY2 31 BY2 H13 H13 H 0 1 N N N 41.658 17.990 25.935 -1.006 -2.802 0.940 H13 BY2 32 BY2 H14 H14 H 0 1 N N N 43.889 21.013 23.890 0.501 1.145 0.301 H14 BY2 33 BY2 H15 H15 H 0 1 N N N 43.248 21.911 22.017 3.958 0.053 -0.060 H15 BY2 34 BY2 H16 H16 H 0 1 N N N 42.547 20.176 20.405 3.883 1.280 -2.213 H16 BY2 35 BY2 H17 H17 H 0 1 N N N 40.914 20.921 20.356 3.222 -0.363 -2.391 H17 BY2 36 BY2 H18 H18 H 0 1 N N N 42.345 21.858 19.807 2.122 1.033 -2.293 H18 BY2 37 BY2 H19 H19 H 0 1 N N N 40.817 24.686 21.226 3.560 1.237 2.076 H19 BY2 38 BY2 H20 H20 H 0 1 N N N 42.402 24.041 20.682 2.500 2.667 2.081 H20 BY2 39 BY2 H21 H21 H 0 1 N N N 40.881 23.235 20.169 1.802 1.041 1.885 H21 BY2 40 BY2 H23 H23 H 0 1 N N N 39.078 19.272 22.531 3.393 -2.533 -1.298 H23 BY2 41 # 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 BY2 C08 C07 SING N N 1 BY2 C09 N01 SING N N 2 BY2 C07 N01 SING N N 3 BY2 C07 C06 SING N N 4 BY2 N01 C10 SING N N 5 BY2 O02 C01 SING N N 6 BY2 C06 C01 DOUB Y N 7 BY2 C06 C05 SING Y N 8 BY2 C01 C02 SING Y N 9 BY2 C05 C04 DOUB Y N 10 BY2 C02 C03 DOUB Y N 11 BY2 C04 C03 SING Y N 12 BY2 C04 O01 SING N N 13 BY2 O03 C11 DOUB N N 14 BY2 O01 C11 SING N N 15 BY2 C11 N02 SING N N 16 BY2 N02 C12 SING N N 17 BY2 N02 C14 SING N N 18 BY2 C12 C13 SING N N 19 BY2 C10 H1 SING N N 20 BY2 C10 H2 SING N N 21 BY2 C10 H3 SING N N 22 BY2 C12 H4 SING N N 23 BY2 C12 H5 SING N N 24 BY2 C13 H6 SING N N 25 BY2 C13 H7 SING N N 26 BY2 C13 H8 SING N N 27 BY2 C14 H9 SING N N 28 BY2 C14 H10 SING N N 29 BY2 C14 H11 SING N N 30 BY2 C02 H12 SING N N 31 BY2 C03 H13 SING N N 32 BY2 C05 H14 SING N N 33 BY2 C07 H15 SING N N 34 BY2 C08 H16 SING N N 35 BY2 C08 H17 SING N N 36 BY2 C08 H18 SING N N 37 BY2 C09 H19 SING N N 38 BY2 C09 H20 SING N N 39 BY2 C09 H21 SING N N 40 BY2 O02 H23 SING N N 41 # 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 BY2 InChI InChI 1.03 "InChI=1S/C14H22N2O3/c1-6-16(5)14(18)19-11-7-8-13(17)12(9-11)10(2)15(3)4/h7-10,17H,6H2,1-5H3/t10-/m1/s1" BY2 InChIKey InChI 1.03 QLWZODGBJZFYGE-SNVBAGLBSA-N BY2 SMILES_CANONICAL CACTVS 3.385 "CCN(C)C(=O)Oc1ccc(O)c(c1)[C@@H](C)N(C)C" BY2 SMILES CACTVS 3.385 "CCN(C)C(=O)Oc1ccc(O)c(c1)[CH](C)N(C)C" BY2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(C)C(=O)Oc1ccc(c(c1)[C@@H](C)N(C)C)O" BY2 SMILES "OpenEye OEToolkits" 2.0.6 "CCN(C)C(=O)Oc1ccc(c(c1)C(C)N(C)C)O" # 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 BY2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-[(1~{R})-1-(dimethylamino)ethyl]-4-oxidanyl-phenyl] ~{N}-ethyl-~{N}-methyl-carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BY2 "Create component" 2017-10-30 EBI BY2 "Initial release" 2018-11-14 RCSB #