data_ENV # _chem_comp.id ENV _chem_comp.name "(2R)-N-{3-[(5-fluoro-4-oxopentyl)amino]-3-oxopropyl}-2,4-dihydroxy-3,3-dimethylbutanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H25 F N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Fluoroacetyl carba(dethia)-pantetheine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-16 _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 320.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ENV _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 3KVZ _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 ENV C2 C2 C 0 1 N N N 5.190 14.103 -4.844 -7.241 -0.363 0.134 C2 ENV 1 ENV C3 C3 C 0 1 N N N 4.837 13.268 -3.619 -8.626 0.106 0.497 C3 ENV 2 ENV C4 C4 C 0 1 N N N 5.541 13.359 -6.106 -6.053 0.529 0.389 C4 ENV 3 ENV F4 F4 F 0 1 N N N 5.782 13.256 -2.616 -9.556 -0.886 0.168 F4 ENV 4 ENV O5 O5 O 0 1 N N N 5.184 15.336 -4.859 -7.082 -1.455 -0.356 O5 ENV 5 ENV C6 C6 C 0 1 N N N 6.612 12.336 -5.778 -4.776 -0.181 -0.066 C6 ENV 6 ENV C7 C7 C 0 1 N N N 7.838 12.500 -6.650 -3.570 0.724 0.193 C7 ENV 7 ENV N8 N8 N 0 1 N N N 7.661 11.768 -7.892 -2.347 0.045 -0.243 N8 ENV 8 ENV C9 C9 C 0 1 N N N 7.959 12.390 -9.028 -1.153 0.656 -0.111 C9 ENV 9 ENV C10 C10 C 0 1 N N N 7.772 11.585 -10.270 0.105 -0.042 -0.559 C10 ENV 10 ENV O11 O11 O 0 1 N N N 8.360 13.544 -9.047 -1.091 1.769 0.369 O11 ENV 11 ENV H3 H3 H 0 1 N N N 3.909 13.679 -3.194 -8.673 0.308 1.567 H3 ENV 12 ENV H3A H3A H 0 1 N N N 4.698 12.230 -3.955 -8.857 1.018 -0.055 H3A ENV 13 ENV H4 H4 H 0 1 N N N 4.648 12.851 -6.500 -6.170 1.459 -0.167 H4 ENV 14 ENV H6 H6 H 0 1 N N N 6.909 12.463 -4.726 -4.659 -1.110 0.491 H6 ENV 15 ENV H6A H6A H 0 1 N N N 6.198 11.330 -5.939 -4.843 -0.401 -1.131 H6A ENV 16 ENV H7 H7 H 0 1 N N N 7.986 13.567 -6.874 -3.687 1.654 -0.363 H7 ENV 17 ENV HN8 HN8 H 0 1 N N N 7.326 10.826 -7.892 -2.397 -0.844 -0.626 HN8 ENV 18 ENV C8 C8 C 0 1 N N N 8.157 12.434 -11.496 1.311 0.863 -0.300 C8 ENV 19 ENV H10 H10 H 0 1 N N N 8.412 10.691 -10.227 0.222 -0.972 -0.003 H10 ENV 20 ENV N2 N2 N 0 1 N N N 8.054 11.835 -12.911 2.533 0.183 -0.736 N2 ENV 21 ENV C91 C91 C 0 1 N N N 8.421 12.646 -14.081 3.727 0.794 -0.604 C91 ENV 22 ENV C101 C101 C 0 0 N N R 8.318 12.047 -15.495 4.995 0.053 -0.944 C101 ENV 23 ENV C11 C11 C 0 1 N N N 8.703 12.896 -16.721 5.752 -0.279 0.343 C11 ENV 24 ENV O3 O3 O 0 1 N N N 9.608 12.872 -13.908 3.782 1.941 -0.212 O3 ENV 25 ENV O4 O4 O 0 1 N N N 9.259 10.970 -15.497 4.669 -1.156 -1.632 O4 ENV 26 ENV C12 C12 C 0 1 N N N 9.071 11.968 -17.894 6.960 -1.158 0.012 C12 ENV 27 ENV C13 C13 C 0 1 N N N 7.512 13.785 -17.124 6.230 1.016 1.003 C13 ENV 28 ENV C14 C14 C 0 1 N N N 9.911 13.785 -16.371 4.824 -1.028 1.302 C14 ENV 29 ENV O51 O51 O 0 1 N N N 9.465 12.525 -19.150 7.667 -1.469 1.214 O51 ENV 30 ENV H4A H4A H 0 1 N N N 5.918 14.064 -6.862 -5.986 0.749 1.455 H4A ENV 31 ENV H7A H7A H 0 1 N N N 8.718 12.109 -6.119 -3.503 0.945 1.259 H7A ENV 32 ENV H10A H10A H 0 0 N N N 6.719 11.278 -10.353 0.038 -0.263 -1.625 H10A ENV 33 ENV H12 H12 H 0 1 N N N 7.488 13.307 -11.485 1.194 1.792 -0.857 H12 ENV 34 ENV H13 H13 H 0 1 N N N 9.213 12.709 -11.357 1.378 1.083 0.765 H13 ENV 35 ENV H14 H14 H 0 1 N N N 7.737 10.894 -13.034 2.484 -0.706 -1.120 H14 ENV 36 ENV H15 H15 H 0 1 N N N 7.246 11.841 -15.628 5.620 0.677 -1.583 H15 ENV 37 ENV H16 H16 H 0 1 N N N 9.934 11.137 -14.849 4.113 -1.761 -1.122 H16 ENV 38 ENV H17 H17 H 0 1 N N N 9.922 11.363 -17.549 6.619 -2.081 -0.459 H17 ENV 39 ENV H18 H18 H 0 1 N N N 8.175 11.362 -18.096 7.621 -0.625 -0.672 H18 ENV 40 ENV H19 H19 H 0 1 N N N 7.786 14.392 -18.000 5.367 1.607 1.309 H19 ENV 41 ENV H20 H20 H 0 1 N N N 6.649 13.150 -17.374 6.835 0.776 1.877 H20 ENV 42 ENV H21 H21 H 0 1 N N N 7.250 14.448 -16.286 6.827 1.587 0.292 H21 ENV 43 ENV H22 H22 H 0 1 N N N 10.186 14.392 -17.246 4.484 -1.951 0.831 H22 ENV 44 ENV H23 H23 H 0 1 N N N 9.648 14.448 -15.534 5.364 -1.265 2.219 H23 ENV 45 ENV H24 H24 H 0 1 N N N 10.762 13.150 -16.083 3.964 -0.402 1.538 H24 ENV 46 ENV H25 H25 H 0 1 N N N 9.657 11.824 -19.762 8.447 -2.025 1.079 H25 ENV 47 # # 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 ENV C2 C3 SING N N 1 ENV C3 F4 SING N N 2 ENV C3 H3 SING N N 3 ENV C3 H3A SING N N 4 ENV C4 C2 SING N N 5 ENV C4 C6 SING N N 6 ENV C4 H4 SING N N 7 ENV O5 C2 DOUB N N 8 ENV C6 H6 SING N N 9 ENV C6 H6A SING N N 10 ENV C7 C6 SING N N 11 ENV C7 H7 SING N N 12 ENV N8 C7 SING N N 13 ENV N8 HN8 SING N N 14 ENV C9 N8 SING N N 15 ENV C10 C9 SING N N 16 ENV C10 C8 SING N N 17 ENV C10 H10 SING N N 18 ENV O11 C9 DOUB N N 19 ENV C8 N2 SING N N 20 ENV N2 C91 SING N N 21 ENV C91 C101 SING N N 22 ENV C101 C11 SING N N 23 ENV C91 O3 DOUB N N 24 ENV C101 O4 SING N N 25 ENV C11 C12 SING N N 26 ENV C11 C13 SING N N 27 ENV C11 C14 SING N N 28 ENV C12 O51 SING N N 29 ENV C4 H4A SING N N 30 ENV C7 H7A SING N N 31 ENV C10 H10A SING N N 32 ENV C8 H12 SING N N 33 ENV C8 H13 SING N N 34 ENV N2 H14 SING N N 35 ENV C101 H15 SING N N 36 ENV O4 H16 SING N N 37 ENV C12 H17 SING N N 38 ENV C12 H18 SING N N 39 ENV C13 H19 SING N N 40 ENV C13 H20 SING N N 41 ENV C13 H21 SING N N 42 ENV C14 H22 SING N N 43 ENV C14 H23 SING N N 44 ENV C14 H24 SING N N 45 ENV O51 H25 SING N N 46 # # 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 ENV SMILES ACDLabs 12.01 "O=C(NCCC(=O)NCCCC(=O)CF)C(O)C(C)(C)CO" ENV SMILES_CANONICAL CACTVS 3.370 "CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCC(=O)CF" ENV SMILES CACTVS 3.370 "CC(C)(CO)[CH](O)C(=O)NCCC(=O)NCCCC(=O)CF" ENV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCCC(=O)CF)O" ENV SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(CO)C(C(=O)NCCC(=O)NCCCC(=O)CF)O" ENV InChI InChI 1.03 "InChI=1S/C14H25FN2O5/c1-14(2,9-18)12(21)13(22)17-7-5-11(20)16-6-3-4-10(19)8-15/h12,18,21H,3-9H2,1-2H3,(H,16,20)(H,17,22)/t12-/m0/s1" ENV InChIKey InChI 1.03 FTHCNOQGZZPFFG-LBPRGKRZSA-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 ENV "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-N-{3-[(5-fluoro-4-oxopentyl)amino]-3-oxopropyl}-2,4-dihydroxy-3,3-dimethylbutanamide" ENV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2R)-N-[3-[(5-fluoro-4-oxo-pentyl)amino]-3-oxo-propyl]-2,4-dihydroxy-3,3-dimethyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ENV "Create component" 2009-12-16 RCSB ENV "Modify descriptor" 2011-06-04 RCSB ENV "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ENV _pdbx_chem_comp_synonyms.name "Fluoroacetyl carba(dethia)-pantetheine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##