data_BXK # _chem_comp.id BXK _chem_comp.name "(2~{S})-2-[[(2~{R})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H19 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-27 _chem_comp.pdbx_modified_date 2018-11-02 _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 305.281 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BXK _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 6ETY _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 BXK OAC O1 O 0 1 N N N 13.985 48.857 40.331 -4.503 -3.244 -0.192 OAC BXK 1 BXK CAO C1 C 0 1 N N N 14.005 47.616 40.093 -4.367 -1.935 0.074 CAO BXK 2 BXK OAG O2 O 0 1 N N N 13.235 47.023 39.300 -5.257 -1.335 0.628 OAG BXK 3 BXK CAJ C2 C 0 1 N N N 15.091 46.796 40.809 -3.103 -1.215 -0.318 CAJ BXK 4 BXK CAK C3 C 0 1 N N N 14.856 45.266 40.771 -3.204 0.255 0.096 CAK BXK 5 BXK CAU C4 C 0 1 N N S 16.190 44.567 41.106 -1.921 0.987 -0.302 CAU BXK 6 BXK CAQ C5 C 0 1 N N N 17.188 44.785 39.936 -2.068 2.457 -0.006 CAQ BXK 7 BXK OAI O3 O 0 1 N N N 18.043 45.709 39.999 -2.977 3.187 -0.672 OAI BXK 8 BXK OAE O4 O 0 1 N N N 17.094 43.974 38.995 -1.369 2.978 0.830 OAE BXK 9 BXK OAN O5 O 0 1 N N N 16.707 45.062 42.357 -0.803 0.451 0.455 OAN BXK 10 BXK CAR C6 C 0 1 N N N 18.022 44.823 42.639 0.406 0.482 -0.136 CAR BXK 11 BXK OAF O6 O 0 1 N N N 18.632 43.846 42.154 0.525 0.945 -1.253 OAF BXK 12 BXK N N1 N 0 1 N N N 18.601 45.672 43.504 1.485 0.000 0.512 N BXK 13 BXK CA C7 C 0 1 N N R 19.958 45.610 44.020 2.801 0.034 -0.131 CA BXK 14 BXK C C8 C 0 1 N N N 20.274 47.000 44.643 3.440 1.379 0.104 C BXK 15 BXK OXT O7 O 0 1 N N N 21.287 47.579 44.201 2.856 2.222 0.743 OXT BXK 16 BXK O O8 O 0 1 N N N 19.523 47.432 45.545 4.658 1.640 -0.396 O BXK 17 BXK CB C9 C 0 1 N N N 20.045 44.472 45.065 3.688 -1.062 0.463 CB BXK 18 BXK CG C10 C 0 1 N N N 21.412 44.415 45.767 3.101 -2.433 0.121 CG BXK 19 BXK CD2 C11 C 0 1 N N N 22.545 44.099 44.762 3.172 -2.656 -1.391 CD2 BXK 20 BXK CD1 C12 C 0 1 N N N 21.370 43.321 46.828 3.902 -3.523 0.836 CD1 BXK 21 BXK H1 H1 H 0 1 N N N 13.299 49.267 39.818 -5.332 -3.663 0.079 H1 BXK 22 BXK H2 H2 H 0 1 N N N 16.057 47.009 40.329 -2.251 -1.675 0.183 H2 BXK 23 BXK H3 H3 H 0 1 N N N 15.126 47.114 41.861 -2.967 -1.279 -1.398 H3 BXK 24 BXK H4 H4 H 0 1 N N N 14.093 44.988 41.513 -4.055 0.716 -0.405 H4 BXK 25 BXK H5 H5 H 0 1 N N N 14.519 44.965 39.768 -3.339 0.320 1.176 H5 BXK 26 BXK H6 H6 H 0 1 N N N 15.998 43.487 41.191 -1.738 0.847 -1.367 H6 BXK 27 BXK H7 H7 H 0 1 N N N 18.593 45.685 39.225 -3.035 4.126 -0.447 H7 BXK 28 BXK H8 H8 H 0 1 N N N 18.036 46.430 43.829 1.391 -0.369 1.404 H8 BXK 29 BXK H9 H9 H 0 1 N N N 20.671 45.410 43.207 2.687 -0.131 -1.202 H9 BXK 30 BXK H10 H10 H 0 1 N N N 19.842 48.275 45.846 5.027 2.516 -0.219 H10 BXK 31 BXK H11 H11 H 0 1 N N N 19.266 44.631 45.825 4.692 -0.983 0.047 H11 BXK 32 BXK H12 H12 H 0 1 N N N 19.870 43.513 44.556 3.733 -0.946 1.546 H12 BXK 33 BXK H13 H13 H 0 1 N N N 21.615 45.384 46.247 2.061 -2.475 0.446 H13 BXK 34 BXK H14 H14 H 0 1 N N N 23.508 44.065 45.293 4.212 -2.614 -1.715 H14 BXK 35 BXK H15 H15 H 0 1 N N N 22.353 43.125 44.288 2.754 -3.632 -1.634 H15 BXK 36 BXK H16 H16 H 0 1 N N N 22.579 44.882 43.990 2.602 -1.879 -1.900 H16 BXK 37 BXK H17 H17 H 0 1 N N N 20.567 43.538 47.547 3.846 -3.368 1.913 H17 BXK 38 BXK H18 H18 H 0 1 N N N 21.179 42.351 46.347 3.488 -4.501 0.587 H18 BXK 39 BXK H19 H19 H 0 1 N N N 22.335 43.285 47.356 4.943 -3.478 0.516 H19 BXK 40 # 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 BXK OAE CAQ DOUB N N 1 BXK OAG CAO DOUB N N 2 BXK CAQ OAI SING N N 3 BXK CAQ CAU SING N N 4 BXK CAO OAC SING N N 5 BXK CAO CAJ SING N N 6 BXK CAK CAJ SING N N 7 BXK CAK CAU SING N N 8 BXK CAU OAN SING N N 9 BXK OAF CAR DOUB N N 10 BXK OAN CAR SING N N 11 BXK CAR N SING N N 12 BXK N CA SING N N 13 BXK CA C SING N N 14 BXK CA CB SING N N 15 BXK OXT C DOUB N N 16 BXK C O SING N N 17 BXK CD2 CG SING N N 18 BXK CB CG SING N N 19 BXK CG CD1 SING N N 20 BXK OAC H1 SING N N 21 BXK CAJ H2 SING N N 22 BXK CAJ H3 SING N N 23 BXK CAK H4 SING N N 24 BXK CAK H5 SING N N 25 BXK CAU H6 SING N N 26 BXK OAI H7 SING N N 27 BXK N H8 SING N N 28 BXK CA H9 SING N N 29 BXK O H10 SING N N 30 BXK CB H11 SING N N 31 BXK CB H12 SING N N 32 BXK CG H13 SING N N 33 BXK CD2 H14 SING N N 34 BXK CD2 H15 SING N N 35 BXK CD2 H16 SING N N 36 BXK CD1 H17 SING N N 37 BXK CD1 H18 SING N N 38 BXK CD1 H19 SING N N 39 # 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 BXK InChI InChI 1.03 "InChI=1S/C12H19NO8/c1-6(2)5-7(10(16)17)13-12(20)21-8(11(18)19)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8+/m1/s1" BXK InChIKey InChI 1.03 WQDZXAWSGIQGKR-SFYZADRCSA-N BXK SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H](NC(=O)O[C@@H](CCC(O)=O)C(O)=O)C(O)=O" BXK SMILES CACTVS 3.385 "CC(C)C[CH](NC(=O)O[CH](CCC(O)=O)C(O)=O)C(O)=O" BXK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@H](C(=O)O)NC(=O)O[C@@H](CCC(=O)O)C(=O)O" BXK SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)O)NC(=O)OC(CCC(=O)O)C(=O)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 BXK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-[[(2~{R})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic 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 BXK "Create component" 2017-10-27 EBI BXK "Initial release" 2018-11-07 RCSB #