data_6FY # _chem_comp.id 6FY _chem_comp.name "(2~{S})-2-azanyl-4-[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]oxyphosphonoyl-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H19 N2 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-24 _chem_comp.pdbx_modified_date 2016-09-23 _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 310.241 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6FY _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 5B5T _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 6FY O1 O1 O 0 1 N N N 14.879 -33.413 -22.750 -6.151 -2.120 0.480 O1 6FY 1 6FY C2 C1 C 0 1 N N N 14.002 -34.029 -23.394 -6.038 -0.824 0.152 C2 6FY 2 6FY O3 O2 O 0 1 N N N 12.761 -33.876 -23.313 -6.878 -0.033 0.511 O3 6FY 3 6FY C4 C2 C 0 1 N N S 14.531 -34.939 -24.488 -4.862 -0.353 -0.665 C4 6FY 4 6FY N5 N1 N 0 1 N N N 13.603 -36.056 -24.652 -5.184 0.937 -1.289 N5 6FY 5 6FY C6 C3 C 0 1 N N N 14.698 -34.048 -25.760 -3.642 -0.191 0.243 C6 6FY 6 6FY C7 C4 C 0 1 N N N 15.338 -34.968 -26.761 -2.419 0.166 -0.604 C7 6FY 7 6FY P8 P1 P 0 1 N N S 15.845 -33.918 -28.194 -0.965 0.360 0.478 P8 6FY 8 6FY O9 O3 O 0 1 N N N 16.754 -32.689 -27.851 -0.714 -0.908 1.199 O9 6FY 9 6FY O10 O4 O 0 1 N N N 16.464 -34.929 -29.356 0.322 0.735 -0.414 O10 6FY 10 6FY C11 C5 C 0 1 N N R 17.218 -34.535 -30.541 1.619 0.953 0.145 C11 6FY 11 6FY C12 C6 C 0 1 N N N 16.984 -35.678 -31.536 2.083 2.373 -0.182 C12 6FY 12 6FY C13 C7 C 0 1 N N N 17.601 -36.966 -31.003 1.168 3.382 0.515 C13 6FY 13 6FY C14 C8 C 0 1 N N N 18.696 -34.446 -30.079 2.591 -0.040 -0.440 C14 6FY 14 6FY O15 O5 O 0 1 N N N 19.003 -35.024 -29.023 2.232 -0.794 -1.320 O15 6FY 15 6FY N16 N2 N 0 1 N N N 19.652 -33.758 -30.758 3.859 -0.090 0.015 N16 6FY 16 6FY C17 C9 C 0 1 N N N 19.647 -32.885 -31.934 4.803 -1.055 -0.553 C17 6FY 17 6FY C18 C10 C 0 1 N N N 20.572 -31.698 -31.496 6.141 -0.907 0.125 C18 6FY 18 6FY O19 O6 O 0 1 N N N 20.015 -30.614 -31.482 6.290 -0.080 0.993 O19 6FY 19 6FY O20 O7 O 0 1 N N N 21.780 -31.856 -31.202 7.167 -1.693 -0.237 O20 6FY 20 6FY H1 H1 H 0 1 N N N 14.464 -32.788 -22.167 -6.922 -2.374 1.006 H1 6FY 21 6FY H2 H2 H 0 1 N N N 15.521 -35.317 -24.194 -4.642 -1.087 -1.441 H2 6FY 22 6FY H3 H3 H 0 1 N N N 13.551 -36.575 -23.799 -5.946 0.842 -1.943 H3 6FY 23 6FY H4 H4 H 0 1 N N N 12.696 -35.704 -24.883 -5.392 1.635 -0.590 H4 6FY 24 6FY H6 H6 H 0 1 N N N 15.346 -33.184 -25.551 -3.829 0.606 0.964 H6 6FY 25 6FY H7 H7 H 0 1 N N N 13.721 -33.694 -26.122 -3.457 -1.125 0.774 H7 6FY 26 6FY H8 H8 H 0 1 N N N 14.619 -35.734 -27.087 -2.232 -0.631 -1.325 H8 6FY 27 6FY H9 H9 H 0 1 N N N 16.218 -35.457 -26.318 -2.604 1.100 -1.135 H9 6FY 28 6FY H11 H11 H 0 1 N N N 16.877 -33.574 -30.953 1.575 0.824 1.226 H11 6FY 29 6FY H12 H12 H 0 1 N N N 17.449 -35.423 -32.500 3.107 2.511 0.166 H12 6FY 30 6FY H13 H13 H 0 1 N N N 15.903 -35.823 -31.677 2.042 2.530 -1.260 H13 6FY 31 6FY H14 H14 H 0 1 N N N 17.429 -37.781 -31.722 0.144 3.245 0.167 H14 6FY 32 6FY H15 H15 H 0 1 N N N 18.683 -36.824 -30.862 1.209 3.225 1.593 H15 6FY 33 6FY H16 H16 H 0 1 N N N 17.137 -37.223 -30.040 1.498 4.394 0.282 H16 6FY 34 6FY H17 H17 H 0 1 N N N 20.565 -33.874 -30.366 4.145 0.512 0.719 H17 6FY 35 6FY H18 H18 H 0 1 N N N 18.630 -32.531 -32.159 4.427 -2.066 -0.397 H18 6FY 36 6FY H19 H19 H 0 1 N N N 20.058 -33.403 -32.813 4.914 -0.869 -1.621 H19 6FY 37 6FY H20 H20 H 0 1 N N N 22.164 -31.017 -30.977 8.006 -1.561 0.226 H20 6FY 38 6FY H5 H5 H 0 1 N N N 14.626 -33.410 -28.715 -1.209 1.397 1.417 H5 6FY 39 # 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 6FY C17 C18 SING N N 1 6FY C17 N16 SING N N 2 6FY C12 C13 SING N N 3 6FY C12 C11 SING N N 4 6FY C18 O19 DOUB N N 5 6FY C18 O20 SING N N 6 6FY N16 C14 SING N N 7 6FY C11 C14 SING N N 8 6FY C11 O10 SING N N 9 6FY C14 O15 DOUB N N 10 6FY O10 P8 SING N N 11 6FY P8 O9 DOUB N N 12 6FY P8 C7 SING N N 13 6FY C7 C6 SING N N 14 6FY C6 C4 SING N N 15 6FY N5 C4 SING N N 16 6FY C4 C2 SING N N 17 6FY C2 O3 DOUB N N 18 6FY C2 O1 SING N N 19 6FY O1 H1 SING N N 20 6FY C4 H2 SING N N 21 6FY N5 H3 SING N N 22 6FY N5 H4 SING N N 23 6FY C6 H6 SING N N 24 6FY C6 H7 SING N N 25 6FY C7 H8 SING N N 26 6FY C7 H9 SING N N 27 6FY C11 H11 SING N N 28 6FY C12 H12 SING N N 29 6FY C12 H13 SING N N 30 6FY C13 H14 SING N N 31 6FY C13 H15 SING N N 32 6FY C13 H16 SING N N 33 6FY N16 H17 SING N N 34 6FY C17 H18 SING N N 35 6FY C17 H19 SING N N 36 6FY O20 H20 SING N N 37 6FY P8 H5 SING N N 38 # 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 6FY InChI InChI 1.03 "InChI=1S/C10H19N2O7P/c1-2-7(9(15)12-5-8(13)14)19-20(18)4-3-6(11)10(16)17/h6-7,20H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7+/m0/s1" 6FY InChIKey InChI 1.03 ZHBIUULHWXYKFH-NKWVEPMBSA-N 6FY SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](O[P@H](=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O" 6FY SMILES CACTVS 3.385 "CC[CH](O[PH](=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O" 6FY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC[C@H](C(=O)NCC(=O)O)O[P@H](=O)CC[C@@H](C(=O)O)N" 6FY SMILES "OpenEye OEToolkits" 2.0.5 "CCC(C(=O)NCC(=O)O)OP(=O)CCC(C(=O)O)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 6FY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{S})-2-azanyl-4-[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]oxyphosphonoyl-butanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6FY "Create component" 2016-05-24 PDBJ 6FY "Other modification" 2016-06-02 RCSB 6FY "Initial release" 2016-09-28 RCSB #