data_KFT # _chem_comp.id KFT _chem_comp.name "(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-~{N}-pentyl-pyrrolidine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H22 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-20 _chem_comp.pdbx_modified_date 2020-07-03 _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 246.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KFT _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 6RRN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KFT C1 C1 C 0 1 N N N 52.421 -17.230 -7.115 7.487 -0.356 0.403 C1 KFT 1 KFT C2 C2 C 0 1 N N N 52.274 -17.389 -5.598 6.237 0.398 -0.053 C2 KFT 2 KFT C3 C3 C 0 1 N N N 52.395 -16.090 -4.826 4.998 -0.460 0.213 C3 KFT 3 KFT C4 C4 C 0 1 N N N 51.153 -15.247 -4.902 3.748 0.294 -0.244 C4 KFT 4 KFT O4 O1 O 0 1 N N N 46.953 -10.929 -3.884 -1.593 2.676 -0.229 O4 KFT 5 KFT C5 C5 C 0 1 N N N 51.341 -13.765 -4.620 2.509 -0.564 0.022 C5 KFT 6 KFT C6 C6 C 0 1 N N N 49.558 -12.602 -5.824 0.096 -0.408 -0.278 C6 KFT 7 KFT C7 C7 C 0 1 N N S 48.302 -11.728 -5.714 -1.136 0.334 -0.727 C7 KFT 8 KFT C8 C8 C 0 1 N N R 46.624 -12.886 -6.843 -2.998 -0.569 0.416 C8 KFT 9 KFT C9 C9 C 0 1 N N N 45.618 -12.947 -7.942 -4.443 -1.038 0.236 C9 KFT 10 KFT N1 N1 N 0 1 N N N 50.069 -13.014 -4.669 1.312 0.158 -0.415 N1 KFT 11 KFT O1 O2 O 0 1 N N N 50.020 -12.904 -6.938 -0.006 -1.515 0.207 O1 KFT 12 KFT N2 N2 N 0 1 N N N 47.622 -11.823 -7.028 -2.266 -0.608 -0.876 N2 KFT 13 KFT O2 O3 O 0 1 N N N 44.686 -13.977 -7.746 -4.460 -2.447 -0.005 O2 KFT 14 KFT C10 C10 C 0 1 N N S 46.010 -12.547 -5.480 -2.954 0.931 0.803 C10 KFT 15 KFT O3 O4 O 0 1 N N N 45.034 -11.513 -5.571 -3.964 1.663 0.106 O3 KFT 16 KFT C11 C11 C 0 1 N N R 47.231 -12.092 -4.684 -1.545 1.366 0.340 C11 KFT 17 KFT H1 H1 H 0 1 N N N 52.321 -18.213 -7.599 7.415 -0.568 1.470 H1 KFT 18 KFT H2 H2 H 0 1 N N N 51.637 -16.555 -7.490 7.569 -1.292 -0.149 H2 KFT 19 KFT H3 H3 H 0 1 N N N 53.410 -16.807 -7.345 8.370 0.256 0.214 H3 KFT 20 KFT H4 H4 H 0 1 N N N 51.285 -17.824 -5.390 6.155 1.335 0.499 H4 KFT 21 KFT H5 H5 H 0 1 N N N 53.058 -18.075 -5.245 6.309 0.611 -1.120 H5 KFT 22 KFT H6 H6 H 0 1 N N N 52.595 -16.326 -3.770 5.080 -1.396 -0.339 H6 KFT 23 KFT H7 H7 H 0 1 N N N 53.236 -15.514 -5.238 4.925 -0.672 1.279 H7 KFT 24 KFT H8 H8 H 0 1 N N N 50.738 -15.348 -5.916 3.666 1.230 0.308 H8 KFT 25 KFT H9 H9 H 0 1 N N N 50.432 -15.641 -4.170 3.820 0.506 -1.310 H9 KFT 26 KFT H10 H10 H 0 1 N N N 46.289 -11.140 -3.239 -1.845 3.368 0.398 H10 KFT 27 KFT H11 H11 H 0 1 N N N 51.781 -13.649 -3.618 2.591 -1.501 -0.530 H11 KFT 28 KFT H12 H12 H 0 1 N N N 52.027 -13.347 -5.372 2.437 -0.777 1.089 H12 KFT 29 KFT H13 H13 H 0 1 N N N 48.614 -10.687 -5.542 -0.941 0.837 -1.674 H13 KFT 30 KFT H14 H14 H 0 1 N N N 47.134 -13.858 -6.766 -2.488 -1.175 1.165 H14 KFT 31 KFT H15 H15 H 0 1 N N N 46.142 -13.119 -8.894 -5.012 -0.817 1.140 H15 KFT 32 KFT H16 H16 H 0 1 N N N 45.082 -11.987 -7.986 -4.891 -0.519 -0.611 H16 KFT 33 KFT H17 H17 H 0 1 N N N 49.584 -12.812 -3.818 1.394 1.043 -0.803 H17 KFT 34 KFT H18 H18 H 0 1 N N N 48.272 -12.069 -7.747 -1.936 -1.540 -1.076 H18 KFT 35 KFT H20 H20 H 0 1 N N N 44.064 -13.983 -8.464 -5.346 -2.814 -0.129 H20 KFT 36 KFT H21 H21 H 0 1 N N N 45.588 -13.456 -5.027 -3.061 1.054 1.881 H21 KFT 37 KFT H22 H22 H 0 1 N N N 44.680 -11.334 -4.708 -3.979 2.607 0.314 H22 KFT 38 KFT H23 H23 H 0 1 N N N 47.591 -12.921 -4.057 -0.847 1.342 1.177 H23 KFT 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 KFT C9 O2 SING N N 1 KFT C9 C8 SING N N 2 KFT C1 C2 SING N N 3 KFT N2 C8 SING N N 4 KFT N2 C7 SING N N 5 KFT O1 C6 DOUB N N 6 KFT C8 C10 SING N N 7 KFT C6 C7 SING N N 8 KFT C6 N1 SING N N 9 KFT C7 C11 SING N N 10 KFT C2 C3 SING N N 11 KFT O3 C10 SING N N 12 KFT C10 C11 SING N N 13 KFT C4 C3 SING N N 14 KFT C4 C5 SING N N 15 KFT C11 O4 SING N N 16 KFT N1 C5 SING N N 17 KFT C1 H1 SING N N 18 KFT C1 H2 SING N N 19 KFT C1 H3 SING N N 20 KFT C2 H4 SING N N 21 KFT C2 H5 SING N N 22 KFT C3 H6 SING N N 23 KFT C3 H7 SING N N 24 KFT C4 H8 SING N N 25 KFT C4 H9 SING N N 26 KFT O4 H10 SING N N 27 KFT C5 H11 SING N N 28 KFT C5 H12 SING N N 29 KFT C7 H13 SING N N 30 KFT C8 H14 SING N N 31 KFT C9 H15 SING N N 32 KFT C9 H16 SING N N 33 KFT N1 H17 SING N N 34 KFT N2 H18 SING N N 35 KFT O2 H20 SING N N 36 KFT C10 H21 SING N N 37 KFT O3 H22 SING N N 38 KFT C11 H23 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 KFT InChI InChI 1.03 "InChI=1S/C11H22N2O4/c1-2-3-4-5-12-11(17)8-10(16)9(15)7(6-14)13-8/h7-10,13-16H,2-6H2,1H3,(H,12,17)/t7-,8+,9+,10-/m1/s1" KFT InChIKey InChI 1.03 QKDMGVVHKYSWEM-XFWSIPNHSA-N KFT SMILES_CANONICAL CACTVS 3.385 "CCCCCNC(=O)[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O" KFT SMILES CACTVS 3.385 "CCCCCNC(=O)[CH]1N[CH](CO)[CH](O)[CH]1O" KFT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCNC(=O)[C@@H]1[C@H]([C@H]([C@H](N1)CO)O)O" KFT SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCNC(=O)C1C(C(C(N1)CO)O)O" # _pdbx_chem_comp_identifier.comp_id KFT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(2~{S},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)-~{N}-pentyl-pyrrolidine-2-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KFT "Create component" 2019-05-20 PDBE KFT "Initial release" 2020-07-08 RCSB ##