data_XOK # _chem_comp.id XOK _chem_comp.name "(2~{S})-2-azanyl-6-[[(6~{S})-6-sulfanyloctanoyl]amino]hexanoic acid" _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C14 H28 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id lys _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-24 _chem_comp.pdbx_modified_date 2016-08-05 _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 304.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XOK _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 5EXK _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 XOK O O1 O 0 1 N N N 93.434 3.264 123.989 -8.702 -0.204 1.024 O XOK 1 XOK N N1 N 0 1 N N N 92.805 3.653 126.661 -6.980 1.626 0.166 N XOK 2 XOK CA C1 C 0 1 N N S 93.981 2.929 126.305 -6.845 0.257 -0.350 CA XOK 3 XOK C C2 C 0 1 N N N 94.339 3.148 124.848 -8.031 -0.563 0.086 C XOK 4 XOK CB C3 C 0 1 N N N 93.873 1.449 126.639 -5.562 -0.370 0.199 CB XOK 5 XOK CG C4 C 0 1 N N N 93.470 1.168 128.071 -4.350 0.388 -0.344 CG XOK 6 XOK CD C5 C 0 1 N N N 93.582 -0.297 128.427 -3.067 -0.239 0.205 CD XOK 7 XOK CE C6 C 0 1 N N N 92.472 -1.133 127.817 -1.855 0.519 -0.339 CE XOK 8 XOK NZ N2 N 0 1 N N N 91.351 -1.077 128.681 -0.626 -0.082 0.187 NZ XOK 9 XOK C1 C7 C 0 1 N N N 90.387 -2.065 128.449 0.574 0.425 -0.159 C1 XOK 10 XOK O1 O2 O 0 1 N N N 90.519 -2.890 127.570 0.637 1.379 -0.906 O1 XOK 11 XOK C2 C8 C 0 1 N N N 89.178 -2.048 129.351 1.837 -0.193 0.382 C2 XOK 12 XOK C3 C9 C 0 1 N N N 88.048 -2.924 128.855 3.049 0.566 -0.162 C3 XOK 13 XOK C4 C10 C 0 1 N N N 86.755 -2.705 129.617 4.332 -0.062 0.388 C4 XOK 14 XOK C5 C11 C 0 1 N N N 85.626 -3.621 129.170 5.544 0.697 -0.156 C5 XOK 15 XOK C6 C12 C 0 1 N N S 84.246 -3.040 129.485 6.827 0.069 0.393 C6 XOK 16 XOK C7 C13 C 0 1 N N N 83.106 -4.031 129.288 8.032 0.902 -0.049 C7 XOK 17 XOK C8 C14 C 0 1 N N N 83.198 -5.214 130.230 9.301 0.348 0.602 C8 XOK 18 XOK S6 S1 S 0 1 N N N 83.948 -1.508 128.609 6.994 -1.621 -0.243 S6 XOK 19 XOK OXT O3 O 0 1 N Y N 95.633 3.200 124.559 -8.344 -1.692 -0.569 OXT XOK 20 XOK H H1 H 0 1 N N N 92.592 3.491 127.625 -7.785 2.085 -0.233 H XOK 21 XOK H2 H2 H 0 1 N Y N 92.958 4.630 126.513 -7.023 1.630 1.174 H2 XOK 22 XOK H4 H4 H 0 1 N N N 94.816 3.328 126.900 -6.800 0.282 -1.439 H4 XOK 23 XOK H5 H5 H 0 1 N N N 93.122 0.998 125.974 -5.567 -0.315 1.288 H5 XOK 24 XOK H6 H6 H 0 1 N N N 94.852 0.981 126.457 -5.506 -1.414 -0.111 H6 XOK 25 XOK H7 H7 H 0 1 N N N 94.124 1.745 128.741 -4.344 0.332 -1.433 H7 XOK 26 XOK H8 H8 H 0 1 N N N 92.427 1.487 128.213 -4.405 1.432 -0.034 H8 XOK 27 XOK H9 H9 H 0 1 N N N 93.538 -0.398 129.521 -3.072 -0.183 1.294 H9 XOK 28 XOK H10 H10 H 0 1 N N N 94.549 -0.675 128.063 -3.011 -1.283 -0.105 H10 XOK 29 XOK H11 H11 H 0 1 N N N 92.202 -0.730 126.830 -1.849 0.463 -1.427 H11 XOK 30 XOK H12 H12 H 0 1 N N N 92.807 -2.175 127.709 -1.910 1.563 -0.029 H12 XOK 31 XOK H13 H13 H 0 1 N N N 91.256 -0.387 129.399 -0.677 -0.844 0.785 H13 XOK 32 XOK H14 H14 H 0 1 N N N 89.481 -2.401 130.348 1.832 -0.137 1.471 H14 XOK 33 XOK H15 H15 H 0 1 N N N 88.811 -1.013 129.424 1.893 -1.237 0.072 H15 XOK 34 XOK H16 H16 H 0 1 N N N 87.871 -2.701 127.792 3.055 0.510 -1.250 H16 XOK 35 XOK H17 H17 H 0 1 N N N 88.346 -3.977 128.964 2.994 1.609 0.148 H17 XOK 36 XOK H18 H18 H 0 1 N N N 86.946 -2.883 130.686 4.327 -0.006 1.476 H18 XOK 37 XOK H19 H19 H 0 1 N N N 86.437 -1.662 129.470 4.388 -1.105 0.078 H19 XOK 38 XOK H20 H20 H 0 1 N N N 85.729 -4.587 129.686 5.550 0.641 -1.245 H20 XOK 39 XOK H21 H21 H 0 1 N N N 85.705 -3.775 128.084 5.489 1.740 0.154 H21 XOK 40 XOK H22 H22 H 0 1 N N N 84.249 -2.755 130.547 6.782 0.045 1.482 H22 XOK 41 XOK H23 H23 H 0 1 N N N 82.152 -3.512 129.465 8.129 0.853 -1.133 H23 XOK 42 XOK H24 H24 H 0 1 N N N 83.135 -4.401 128.253 7.890 1.938 0.257 H24 XOK 43 XOK H25 H25 H 0 1 N N N 82.355 -5.896 130.047 9.205 0.396 1.686 H25 XOK 44 XOK H26 H26 H 0 1 N N N 84.145 -5.747 130.057 9.444 -0.689 0.295 H26 XOK 45 XOK H27 H27 H 0 1 N N N 83.162 -4.858 131.270 10.160 0.941 0.287 H27 XOK 46 XOK H28 H28 H 0 1 N N N 82.752 -1.195 129.010 7.036 -1.440 -1.576 H28 XOK 47 XOK HXT H29 H 0 1 N Y N 95.744 3.335 123.625 -9.113 -2.185 -0.253 HXT XOK 48 # 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 XOK O C DOUB N N 1 XOK C CA SING N N 2 XOK CA CB SING N N 3 XOK CA N SING N N 4 XOK CB CG SING N N 5 XOK O1 C1 DOUB N N 6 XOK CE CD SING N N 7 XOK CE NZ SING N N 8 XOK CG CD SING N N 9 XOK C1 NZ SING N N 10 XOK C1 C2 SING N N 11 XOK S6 C6 SING N N 12 XOK C3 C2 SING N N 13 XOK C3 C4 SING N N 14 XOK C5 C6 SING N N 15 XOK C5 C4 SING N N 16 XOK C7 C6 SING N N 17 XOK C7 C8 SING N N 18 XOK C OXT SING N N 19 XOK N H SING N N 20 XOK N H2 SING N N 21 XOK CA H4 SING N N 22 XOK CB H5 SING N N 23 XOK CB H6 SING N N 24 XOK CG H7 SING N N 25 XOK CG H8 SING N N 26 XOK CD H9 SING N N 27 XOK CD H10 SING N N 28 XOK CE H11 SING N N 29 XOK CE H12 SING N N 30 XOK NZ H13 SING N N 31 XOK C2 H14 SING N N 32 XOK C2 H15 SING N N 33 XOK C3 H16 SING N N 34 XOK C3 H17 SING N N 35 XOK C4 H18 SING N N 36 XOK C4 H19 SING N N 37 XOK C5 H20 SING N N 38 XOK C5 H21 SING N N 39 XOK C6 H22 SING N N 40 XOK C7 H23 SING N N 41 XOK C7 H24 SING N N 42 XOK C8 H25 SING N N 43 XOK C8 H26 SING N N 44 XOK C8 H27 SING N N 45 XOK S6 H28 SING N N 46 XOK OXT HXT SING N N 47 # 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 XOK InChI InChI 1.03 "InChI=1S/C14H28N2O3S/c1-2-11(20)7-3-4-9-13(17)16-10-6-5-8-12(15)14(18)19/h11-12,20H,2-10,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1" XOK InChIKey InChI 1.03 BDYMSDKXXDEVFL-RYUDHWBXSA-N XOK SMILES_CANONICAL CACTVS 3.385 "CC[C@H](S)CCCCC(=O)NCCCC[C@H](N)C(O)=O" XOK SMILES CACTVS 3.385 "CC[CH](S)CCCCC(=O)NCCCC[CH](N)C(O)=O" XOK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC[C@@H](CCCCC(=O)NCCCC[C@@H](C(=O)O)N)S" XOK SMILES "OpenEye OEToolkits" 2.0.4 "CCC(CCCCC(=O)NCCCCC(C(=O)O)N)S" # 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 XOK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-2-azanyl-6-[[(6~{S})-6-sulfanyloctanoyl]amino]hexanoic 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 XOK "Create component" 2015-11-24 RCSB XOK "Initial release" 2016-08-10 RCSB #