data_F6K # _chem_comp.id F6K _chem_comp.name "Homosalinosporamide A - bound form" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 Cl N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-02 _chem_comp.pdbx_modified_date 2018-07-27 _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 329.819 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F6K _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 6GOP _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 F6K C4 C1 C 0 1 N N S 62.766 -137.594 41.848 0.336 1.636 -0.345 C4 F6K 1 F6K C6 C2 C 0 1 N N N 64.127 -138.155 41.415 -0.002 2.127 -1.755 C6 F6K 2 F6K C7 C3 C 0 1 N N R 62.720 -136.128 42.264 -0.915 1.058 0.353 C7 F6K 3 F6K C8 C4 C 0 1 N N S 63.621 -135.152 41.415 -1.931 0.583 -0.688 C8 F6K 4 F6K C10 C5 C 0 1 N N N 62.773 -133.098 42.613 -2.659 -1.425 0.558 C10 F6K 5 F6K C13 C6 C 0 1 N N N 65.003 -131.682 41.980 -5.306 -1.199 -0.330 C13 F6K 6 F6K C21 C7 C 0 1 N N N 59.879 -140.945 41.546 5.080 0.005 -0.047 C21 F6K 7 F6K CL CL1 CL 0 0 N N N 59.144 -141.286 43.156 6.144 -1.448 -0.148 CL F6K 8 F6K C1 C8 C 0 1 N N N 60.255 -139.490 41.595 3.624 -0.413 -0.265 C1 F6K 9 F6K C2 C9 C 0 1 N N N 61.198 -139.056 40.454 2.722 0.820 -0.179 C2 F6K 10 F6K C3 C10 C 0 1 N N R 61.760 -137.637 40.686 1.266 0.402 -0.397 C3 F6K 11 F6K O5 O1 O 0 1 N N N 62.356 -138.371 43.000 0.918 2.683 0.433 O5 F6K 12 F6K C19 C11 C 0 1 N N N 60.802 -136.691 41.069 0.789 -0.470 0.744 C19 F6K 13 F6K O20 O2 O 0 1 N N N 59.650 -136.633 40.634 1.418 -1.389 1.225 O20 F6K 14 F6K N18 N1 N 0 1 N N N 61.288 -135.826 41.959 -0.431 -0.077 1.147 N18 F6K 15 F6K C16 C12 C 0 1 N N N 62.950 -136.052 43.662 -1.537 2.096 1.252 C16 F6K 16 F6K O17 O3 O 0 1 N N N 62.112 -135.554 44.422 -2.674 2.457 1.061 O17 F6K 17 F6K O15 O4 O 0 1 N N N 63.060 -134.902 40.112 -1.305 -0.346 -1.575 O15 F6K 18 F6K C9 C13 C 0 1 N N S 63.898 -133.805 42.139 -3.105 -0.098 0.018 C9 F6K 19 F6K C14 C14 C 0 1 N N N 64.780 -132.999 41.256 -4.252 -0.292 -0.976 C14 F6K 20 F6K C12 C15 C 0 1 N N N 63.735 -130.946 42.167 -4.710 -2.597 -0.164 C12 F6K 21 F6K C11 C16 C 0 1 N N N 62.726 -131.727 42.705 -3.358 -2.512 0.480 C11 F6K 22 F6K H1 H1 H 0 1 N N N 64.828 -138.113 42.262 -0.761 2.907 -1.695 H1 F6K 23 F6K H2 H2 H 0 1 N N N 64.007 -139.199 41.090 0.896 2.529 -2.224 H2 F6K 24 F6K H3 H3 H 0 1 N N N 64.523 -137.555 40.582 -0.381 1.295 -2.348 H3 F6K 25 F6K H4 H4 H 0 1 N N N 64.592 -135.652 41.284 -2.296 1.439 -1.256 H4 F6K 26 F6K H5 H5 H 0 1 N N N 61.905 -133.662 42.919 -1.692 -1.478 1.037 H5 F6K 27 F6K H6 H6 H 0 1 N N N 65.446 -131.886 42.966 -5.576 -0.798 0.647 H6 F6K 28 F6K H7 H7 H 0 1 N N N 65.693 -131.061 41.389 -6.193 -1.251 -0.962 H7 F6K 29 F6K H8 H8 H 0 1 N N N 59.152 -141.130 40.741 5.183 0.463 0.936 H8 F6K 30 F6K H9 H9 H 0 1 N N N 60.770 -141.570 41.387 5.371 0.722 -0.815 H9 F6K 31 F6K H10 H10 H 0 1 N N N 60.756 -139.293 42.554 3.521 -0.871 -1.248 H10 F6K 32 F6K H11 H11 H 0 1 N N N 59.335 -138.891 41.532 3.334 -1.130 0.503 H11 F6K 33 F6K H12 H12 H 0 1 N N N 60.640 -139.068 39.506 2.825 1.278 0.804 H12 F6K 34 F6K H13 H13 H 0 1 N N N 62.036 -139.766 40.395 3.013 1.537 -0.947 H13 F6K 35 F6K H14 H14 H 0 1 N N N 62.273 -137.313 39.769 1.158 -0.121 -1.347 H14 F6K 36 F6K H15 H15 H 0 1 N N N 63.017 -138.304 43.679 1.706 3.077 0.035 H15 F6K 37 F6K H16 H16 H 0 1 N N N 60.766 -135.077 42.367 -0.928 -0.491 1.870 H16 F6K 38 F6K H17 H17 H 0 1 N N N 63.874 -136.436 44.069 -0.966 2.517 2.066 H17 F6K 39 F6K H18 H18 H 0 1 N N N 62.893 -135.729 39.675 -0.956 -1.134 -1.137 H18 F6K 40 F6K H19 H19 H 0 1 N N N 64.505 -134.067 43.018 -3.445 0.531 0.841 H19 F6K 41 F6K H20 H20 H 0 1 N N N 64.293 -132.824 40.285 -3.874 -0.760 -1.885 H20 F6K 42 F6K H21 H21 H 0 1 N N N 65.738 -133.516 41.098 -4.697 0.674 -1.215 H21 F6K 43 F6K H22 H22 H 0 1 N N N 63.919 -130.098 42.843 -5.370 -3.199 0.461 H22 F6K 44 F6K H23 H23 H 0 1 N N N 63.402 -130.569 41.189 -4.615 -3.067 -1.142 H23 F6K 45 F6K H24 H24 H 0 1 N N N 61.892 -131.254 43.203 -2.941 -3.413 0.905 H24 F6K 46 # 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 F6K O15 C8 SING N N 1 F6K C2 C3 SING N N 2 F6K C2 C1 SING N N 3 F6K O20 C19 DOUB N N 4 F6K C3 C19 SING N N 5 F6K C3 C4 SING N N 6 F6K C19 N18 SING N N 7 F6K C14 C13 SING N N 8 F6K C14 C9 SING N N 9 F6K C8 C9 SING N N 10 F6K C8 C7 SING N N 11 F6K C6 C4 SING N N 12 F6K C21 C1 SING N N 13 F6K C21 CL SING N N 14 F6K C4 C7 SING N N 15 F6K C4 O5 SING N N 16 F6K N18 C7 SING N N 17 F6K C13 C12 SING N N 18 F6K C9 C10 SING N N 19 F6K C12 C11 SING N N 20 F6K C7 C16 SING N N 21 F6K C10 C11 DOUB N N 22 F6K C16 O17 DOUB N N 23 F6K C6 H1 SING N N 24 F6K C6 H2 SING N N 25 F6K C6 H3 SING N N 26 F6K C8 H4 SING N N 27 F6K C10 H5 SING N N 28 F6K C13 H6 SING N N 29 F6K C13 H7 SING N N 30 F6K C21 H8 SING N N 31 F6K C21 H9 SING N N 32 F6K C1 H10 SING N N 33 F6K C1 H11 SING N N 34 F6K C2 H12 SING N N 35 F6K C2 H13 SING N N 36 F6K C3 H14 SING N N 37 F6K O5 H15 SING N N 38 F6K N18 H16 SING N N 39 F6K C16 H17 SING N N 40 F6K O15 H18 SING N N 41 F6K C9 H19 SING N N 42 F6K C14 H20 SING N N 43 F6K C14 H21 SING N N 44 F6K C12 H22 SING N N 45 F6K C12 H23 SING N N 46 F6K C11 H24 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 F6K InChI InChI 1.03 "InChI=1S/C16H24ClNO4/c1-15(22)12(8-5-9-17)14(21)18-16(15,10-19)13(20)11-6-3-2-4-7-11/h3,6,10-13,20,22H,2,4-5,7-9H2,1H3,(H,18,21)/t11-,12+,13+,15+,16-/m1/s1" F6K InChIKey InChI 1.03 XHBWODCKUDRKAV-VRUQUDLLSA-N F6K SMILES_CANONICAL CACTVS 3.385 "C[C@]1(O)[C@@H](CCCCl)C(=O)N[C@]1(C=O)[C@@H](O)[C@H]2CCCC=C2" F6K SMILES CACTVS 3.385 "C[C]1(O)[CH](CCCCl)C(=O)N[C]1(C=O)[CH](O)[CH]2CCCC=C2" F6K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@]1([C@H](C(=O)N[C@]1(C=O)[C@H]([C@H]2CCCC=C2)O)CCCCl)O" F6K SMILES "OpenEye OEToolkits" 2.0.6 "CC1(C(C(=O)NC1(C=O)C(C2CCCC=C2)O)CCCCl)O" # 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 F6K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S},4~{R})-4-(3-chloranylpropyl)-2-[(~{S})-[(1~{S})-cyclohex-2-en-1-yl]-oxidanyl-methyl]-3-methyl-3-oxidanyl-5-oxidanylidene-pyrrolidine-2-carbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F6K "Create component" 2018-06-02 EBI F6K "Initial release" 2018-08-01 RCSB #