data_K35 # _chem_comp.id K35 _chem_comp.name "~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H23 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-07 _chem_comp.pdbx_modified_date 2017-09-29 _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 277.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K35 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5NCX _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 K35 N1 N1 N 0 1 N N N -14.281 19.776 31.001 0.601 0.367 -0.006 N1 K35 1 K35 C6 C1 C 0 1 N N R -13.082 20.001 30.201 -0.456 0.231 -1.011 C6 K35 2 K35 C7 C2 C 0 1 N N S -11.818 20.054 31.103 -0.872 -1.237 -1.120 C7 K35 3 K35 C8 C3 C 0 1 N N S -11.943 18.731 31.874 -1.391 -1.722 0.235 C8 K35 4 K35 O2 O1 O 0 1 N N N -10.998 18.676 32.871 -1.779 -3.093 0.134 O2 K35 5 K35 C11 C4 C 0 1 N N R -13.156 18.855 29.202 -1.664 1.074 -0.597 C11 K35 6 K35 C12 C5 C 0 1 N N N -14.349 18.957 28.277 -1.249 2.542 -0.489 C12 K35 7 K35 O5 O2 O 0 1 N N N -14.094 20.205 27.496 -2.400 3.344 -0.217 O5 K35 8 K35 C10 C6 C 0 1 N N R -12.940 17.528 29.899 -2.184 0.589 0.758 C10 K35 9 K35 O4 O3 O 0 1 N N N -12.520 16.649 28.788 -3.312 1.376 1.144 O4 K35 10 K35 C9 C7 C 0 1 N N S -11.761 17.535 30.859 -2.599 -0.879 0.649 C9 K35 11 K35 O3 O4 O 0 1 N N N -11.635 16.198 31.344 -3.085 -1.332 1.915 O3 K35 12 K35 O1 O5 O 0 1 N Y N -10.478 20.302 30.404 -1.903 -1.369 -2.100 O1 K35 13 K35 H1 H1 H 0 1 N N N -14.932 19.967 31.735 0.375 0.604 0.907 H1 K35 14 K35 H4 H4 H 0 1 N N N -13.167 20.955 29.659 -0.086 0.576 -1.977 H4 K35 15 K35 H5 H5 H 0 1 N N N -11.969 20.870 31.825 -0.011 -1.837 -1.414 H5 K35 16 K35 H6 H6 H 0 1 N N N -12.957 18.667 32.295 -0.605 -1.621 0.983 H6 K35 17 K35 H7 H7 H 0 1 N N N -11.125 19.403 33.469 -2.119 -3.468 0.958 H7 K35 18 K35 H8 H8 H 0 1 N N N -12.277 18.985 28.553 -2.451 0.973 -1.345 H8 K35 19 K35 H9 H9 H 0 1 N N N -15.283 19.039 28.851 -0.527 2.657 0.320 H9 K35 20 K35 H10 H10 H 0 1 N N N -14.404 18.083 27.611 -0.797 2.862 -1.428 H10 K35 21 K35 H11 H11 H 0 1 N N N -14.805 20.346 26.882 -2.211 4.289 -0.135 H11 K35 22 K35 H12 H12 H 0 1 N N N -13.858 17.171 30.388 -1.397 0.690 1.506 H12 K35 23 K35 H13 H13 H 0 1 N N N -12.355 15.774 29.120 -3.694 1.124 1.996 H13 K35 24 K35 H14 H14 H 0 1 N N N -10.865 17.768 30.265 -3.386 -0.980 -0.099 H14 K35 25 K35 H15 H15 H 0 1 N N N -10.907 16.149 31.952 -3.367 -2.257 1.920 H15 K35 26 K35 H16 H16 H 0 1 N N N -9.781 20.314 31.049 -2.216 -2.276 -2.222 H16 K35 27 K35 C1 C8 C 0 1 N N N ? ? ? 1.888 0.157 -0.349 C1 K35 28 K35 C2 C9 C 0 1 N N N ? ? ? 2.974 0.290 0.687 C2 K35 29 K35 C3 C10 C 0 1 N N N ? ? ? 4.331 0.002 0.042 C3 K35 30 K35 C4 C11 C 0 1 N N N ? ? ? 5.435 0.137 1.093 C4 K35 31 K35 C5 C12 C 0 1 N N N ? ? ? 6.792 -0.151 0.448 C5 K35 32 K35 O6 O6 O 0 1 N N N ? ? ? 2.171 -0.140 -1.490 O6 K35 33 K35 H2 H2 H 0 1 N N N ? ? ? 2.971 1.303 1.089 H2 K35 34 K35 H3 H3 H 0 1 N N N ? ? ? 2.797 -0.422 1.493 H3 K35 35 K35 H17 H17 H 0 1 N N N ? ? ? 4.335 -1.011 -0.360 H17 K35 36 K35 H18 H18 H 0 1 N N N ? ? ? 4.509 0.713 -0.765 H18 K35 37 K35 H19 H19 H 0 1 N N N ? ? ? 5.431 1.150 1.495 H19 K35 38 K35 H20 H20 H 0 1 N N N ? ? ? 5.258 -0.574 1.899 H20 K35 39 K35 H21 H21 H 0 1 N N N ? ? ? 6.795 -1.164 0.046 H21 K35 40 K35 H22 H22 H 0 1 N N N ? ? ? 6.969 0.561 -0.359 H22 K35 41 K35 H23 H23 H 0 1 N N N ? ? ? 7.578 -0.055 1.197 H23 K35 42 # # 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 K35 O5 C12 SING N N 1 K35 C12 C11 SING N N 2 K35 O4 C10 SING N N 3 K35 C11 C10 SING N N 4 K35 C11 C6 SING N N 5 K35 C10 C9 SING N N 6 K35 C6 N1 SING N N 7 K35 C6 C7 SING N N 8 K35 C9 O3 SING N N 9 K35 C9 C8 SING N N 10 K35 C7 C8 SING N N 11 K35 C8 O2 SING N N 12 K35 C7 O1 SING N N 13 K35 N1 H1 SING N N 14 K35 C6 H4 SING N N 15 K35 C7 H5 SING N N 16 K35 C8 H6 SING N N 17 K35 O2 H7 SING N N 18 K35 C11 H8 SING N N 19 K35 C12 H9 SING N N 20 K35 C12 H10 SING N N 21 K35 O5 H11 SING N N 22 K35 C10 H12 SING N N 23 K35 O4 H13 SING N N 24 K35 C9 H14 SING N N 25 K35 O3 H15 SING N N 26 K35 O1 H16 SING N N 27 K35 N1 C1 SING N N 28 K35 C1 C2 SING N N 29 K35 C2 C3 SING N N 30 K35 C3 C4 SING N N 31 K35 C4 C5 SING N N 32 K35 C1 O6 DOUB N N 33 K35 C2 H2 SING N N 34 K35 C2 H3 SING N N 35 K35 C3 H17 SING N N 36 K35 C3 H18 SING N N 37 K35 C4 H19 SING N N 38 K35 C4 H20 SING N N 39 K35 C5 H21 SING N N 40 K35 C5 H22 SING N N 41 K35 C5 H23 SING N N 42 # # 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 K35 InChI InChI 1.03 "InChI=1S/C12H23NO6/c1-2-3-4-7(15)13-8-6(5-14)9(16)11(18)12(19)10(8)17/h6,8-12,14,16-19H,2-5H2,1H3,(H,13,15)/t6-,8+,9+,10-,11-,12-/m0/s1" K35 InChIKey InChI 1.03 MGAGNOFUGFVZSZ-MIKCJTPRSA-N K35 SMILES_CANONICAL CACTVS 3.385 "CCCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO" K35 SMILES CACTVS 3.385 "CCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO" K35 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCC(=O)N[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)CO" K35 SMILES "OpenEye OEToolkits" 2.0.6 "CCCCC(=O)NC1C(C(C(C(C1O)O)O)O)CO" # _pdbx_chem_comp_identifier.comp_id K35 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]pentanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K35 "Create component" 2017-03-07 EBI K35 "Initial release" 2017-10-04 RCSB ##