data_ENW # _chem_comp.id ENW _chem_comp.name "2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl fluoroacetate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H23 F N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Fluoroacetyl oxa(dethia)-pantetheine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 322.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ENW _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 3KW1 _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 ENW C2 C2 C 0 1 N N N 9.938 -5.286 -9.321 6.475 0.580 -0.118 C2 ENW 1 ENW C3 C3 C 0 1 N N N 9.150 -4.394 -8.355 6.924 1.658 0.835 C3 ENW 2 ENW F4 F4 F 0 1 N N N 7.689 -4.314 -8.638 8.099 2.244 0.356 F4 ENW 3 ENW O4 O4 O 0 1 N N N 11.258 -5.109 -9.321 5.361 -0.123 0.140 O4 ENW 4 ENW O5 O5 O 0 1 N N N 9.410 -6.138 -10.040 7.115 0.353 -1.117 O5 ENW 5 ENW C6 C6 C 0 1 N N N 11.883 -5.773 -10.435 4.989 -1.145 -0.822 C6 ENW 6 ENW C7 C7 C 0 1 N N N 13.312 -5.234 -10.481 3.703 -1.835 -0.361 C7 ENW 7 ENW N8 N8 N 0 1 N N N 14.138 -5.911 -11.449 2.600 -0.871 -0.375 N8 ENW 8 ENW C9 C9 C 0 1 N N N 15.427 -5.606 -11.636 1.363 -1.257 -0.004 C9 ENW 9 ENW C10 C10 C 0 1 N N N 16.052 -4.499 -10.852 0.229 -0.265 -0.018 C10 ENW 10 ENW O11 O11 O 0 1 N N N 16.099 -6.205 -12.444 1.163 -2.402 0.340 O11 ENW 11 ENW H3 H3 H 0 1 N N N 9.275 -4.803 -7.342 6.146 2.417 0.917 H3 ENW 12 ENW H3A H3A H 0 1 N N N 9.562 -3.377 -8.424 7.109 1.221 1.816 H3A ENW 13 ENW H6 H6 H 0 1 N N N 11.881 -6.864 -10.292 4.826 -0.685 -1.796 H6 ENW 14 ENW H6A H6A H 0 1 N N N 11.351 -5.551 -11.372 5.789 -1.881 -0.897 H6A ENW 15 ENW H7 H7 H 0 1 N N N 13.271 -4.168 -10.747 3.472 -2.660 -1.035 H7 ENW 16 ENW H7A H7A H 0 1 N N N 13.764 -5.368 -9.487 3.839 -2.218 0.650 H7A ENW 17 ENW HN8 HN8 H 0 1 N N N 13.731 -6.638 -12.003 2.760 0.046 -0.650 HN8 ENW 18 ENW C71 C71 C 0 1 N N N 17.527 -4.344 -11.268 -1.057 -0.955 0.442 C71 ENW 19 ENW H10 H10 H 0 1 N N N 15.514 -3.560 -11.051 0.460 0.560 0.656 H10 ENW 20 ENW H10A H10A H 0 0 N N N 15.996 -4.733 -9.779 0.093 0.118 -1.029 H10A ENW 21 ENW N2 N2 N 0 1 N N N 18.404 -3.265 -10.606 -2.160 0.009 0.429 N2 ENW 22 ENW C8 C8 C 0 1 N N N 19.869 -3.457 -11.040 -3.397 -0.377 0.800 C8 ENW 23 ENW H101 H101 H 0 0 N N N 18.073 -2.550 -9.990 -2.000 0.926 0.154 H101 ENW 24 ENW C91 C91 C 0 1 N N S 20.763 -3.573 -9.792 -4.506 0.639 0.895 C91 ENW 25 ENW O41 O41 O 0 1 N N N 19.965 -4.474 -11.707 -3.618 -1.541 1.056 O41 ENW 26 ENW O51 O51 O 0 1 N N N 20.981 -4.954 -9.489 -3.969 1.950 0.709 O51 ENW 27 ENW C101 C101 C 0 0 N N N 22.116 -2.889 -10.064 -5.550 0.357 -0.188 C101 ENW 28 ENW C11 C11 C 0 1 N N N 22.795 -2.545 -8.726 -6.605 1.465 -0.179 C11 ENW 29 ENW C12 C12 C 0 1 N N N 23.020 -3.840 -10.869 -4.867 0.314 -1.556 C12 ENW 30 ENW C13 C13 C 0 1 N N N 21.884 -1.597 -10.869 -6.222 -0.989 0.090 C13 ENW 31 ENW O6 O6 O 0 1 N N N 24.071 -1.898 -8.717 -7.580 1.202 -1.191 O6 ENW 32 ENW H11 H11 H 0 1 N N N 18.009 -5.307 -11.047 -1.288 -1.780 -0.231 H11 ENW 33 ENW H12 H12 H 0 1 N N N 17.518 -4.113 -12.343 -0.922 -1.338 1.454 H12 ENW 34 ENW H13 H13 H 0 1 N N N 20.269 -3.083 -8.940 -4.975 0.574 1.877 H13 ENW 35 ENW H14 H14 H 0 1 N N N 20.689 -5.489 -10.218 -3.536 2.080 -0.145 H14 ENW 36 ENW H15 H15 H 0 1 N N N 22.106 -1.868 -8.199 -7.092 1.496 0.795 H15 ENW 37 ENW H16 H16 H 0 1 N N N 22.934 -3.501 -8.200 -6.126 2.424 -0.377 H16 ENW 38 ENW H17 H17 H 0 1 N N N 23.986 -3.351 -11.063 -4.115 -0.476 -1.562 H17 ENW 39 ENW H18 H18 H 0 1 N N N 23.185 -4.763 -10.294 -5.610 0.113 -2.327 H18 ENW 40 ENW H19 H19 H 0 1 N N N 22.535 -4.085 -11.825 -4.388 1.273 -1.753 H19 ENW 41 ENW H20 H20 H 0 1 N N N 22.850 -1.107 -11.064 -6.610 -0.998 1.108 H20 ENW 42 ENW H21 H21 H 0 1 N N N 21.398 -1.843 -11.825 -7.042 -1.137 -0.613 H21 ENW 43 ENW H22 H22 H 0 1 N N N 21.238 -0.918 -10.293 -5.493 -1.791 -0.028 H22 ENW 44 ENW H23 H23 H 0 1 N N N 24.349 -1.757 -7.820 -8.281 1.866 -1.243 H23 ENW 45 # # 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 ENW C2 O4 SING N N 1 ENW C2 C3 SING N N 2 ENW C3 H3 SING N N 3 ENW C3 H3A SING N N 4 ENW F4 C3 SING N N 5 ENW O5 C2 DOUB N N 6 ENW C6 O4 SING N N 7 ENW C6 H6 SING N N 8 ENW C6 H6A SING N N 9 ENW C7 C6 SING N N 10 ENW C7 H7 SING N N 11 ENW C7 H7A SING N N 12 ENW N8 C7 SING N N 13 ENW N8 HN8 SING N N 14 ENW C9 N8 SING N N 15 ENW C9 C10 SING N N 16 ENW C10 C71 SING N N 17 ENW C10 H10 SING N N 18 ENW C10 H10A SING N N 19 ENW O11 C9 DOUB N N 20 ENW C71 N2 SING N N 21 ENW N2 C8 SING N N 22 ENW N2 H101 SING N N 23 ENW C8 C91 SING N N 24 ENW C8 O41 DOUB N N 25 ENW C91 O51 SING N N 26 ENW C91 C101 SING N N 27 ENW C101 C11 SING N N 28 ENW C101 C12 SING N N 29 ENW C101 C13 SING N N 30 ENW C11 O6 SING N N 31 ENW C71 H11 SING N N 32 ENW C71 H12 SING N N 33 ENW C91 H13 SING N N 34 ENW O51 H14 SING N N 35 ENW C11 H15 SING N N 36 ENW C11 H16 SING N N 37 ENW C12 H17 SING N N 38 ENW C12 H18 SING N N 39 ENW C12 H19 SING N N 40 ENW C13 H20 SING N N 41 ENW C13 H21 SING N N 42 ENW C13 H22 SING N N 43 ENW O6 H23 SING N N 44 # # 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 ENW SMILES ACDLabs 12.01 "O=C(OCCNC(=O)CCNC(=O)C(O)C(C)(C)CO)CF" ENW SMILES_CANONICAL CACTVS 3.370 "CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCOC(=O)CF" ENW SMILES CACTVS 3.370 "CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCOC(=O)CF" ENW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(CO)[C@@H](C(=O)NCCC(=O)NCCOC(=O)CF)O" ENW SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(CO)C(C(=O)NCCC(=O)NCCOC(=O)CF)O" ENW InChI InChI 1.03 "InChI=1S/C13H23FN2O6/c1-13(2,8-17)11(20)12(21)16-4-3-9(18)15-5-6-22-10(19)7-14/h11,17,20H,3-8H2,1-2H3,(H,15,18)(H,16,21)/t11-/m1/s1" ENW InChIKey InChI 1.03 ONWRIDRSVIZQIL-LLVKDONJSA-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 ENW "SYSTEMATIC NAME" ACDLabs 12.01 "2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl fluoroacetate" ENW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[3-[[(2S)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethyl 2-fluoroethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ENW "Create component" 2009-12-17 RCSB ENW "Modify descriptor" 2011-06-04 RCSB ENW "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ENW _pdbx_chem_comp_synonyms.name "Fluoroacetyl oxa(dethia)-pantetheine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##