data_5KZ # _chem_comp.id 5KZ _chem_comp.name "(1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H32 N2 O14 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-10-15 _chem_comp.pdbx_modified_date 2015-10-23 _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 576.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5KZ _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 4ZWX _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 5KZ C1 C1 C 0 1 N N S 3.371 9.554 81.826 2.221 1.154 -0.232 C1 5KZ 1 5KZ C2 C2 C 0 1 N N R 3.933 10.928 81.943 3.578 1.037 0.466 C2 5KZ 2 5KZ C3 C3 C 0 1 N N R 5.291 11.135 81.392 4.185 -0.335 0.159 C3 5KZ 3 5KZ C4 C4 C 0 1 N N R 5.991 10.041 80.610 3.207 -1.426 0.606 C4 5KZ 4 5KZ C6 C5 C 0 1 N N N 6.188 7.635 80.557 0.862 -2.263 0.389 C6 5KZ 5 5KZ O2 O1 O 0 1 N N N 2.951 11.913 81.470 4.464 2.081 -0.019 O2 5KZ 6 5KZ CBK C6 C 0 1 N N N 1.293 13.639 82.275 5.345 4.377 0.200 CBK 5KZ 7 5KZ CBJ C7 C 0 1 N N N 2.619 12.878 82.445 4.453 3.247 0.645 CBJ 5KZ 8 5KZ OBL O2 O 0 1 N N N 3.350 13.099 83.360 3.726 3.392 1.600 OBL 5KZ 9 5KZ O3 O3 O 0 1 N N N 5.516 12.571 80.998 4.426 -0.451 -1.268 O3 5KZ 10 5KZ CBC C8 C 0 1 N N N 5.207 13.299 79.817 5.451 -1.229 -1.652 CBC 5KZ 11 5KZ OBH O4 O 0 1 N N N 4.542 12.907 78.915 6.124 -1.794 -0.823 OBH 5KZ 12 5KZ CBD C9 C 0 1 N N N 5.806 14.722 79.769 5.762 -1.398 -3.117 CBD 5KZ 13 5KZ O4 O5 O 0 1 N N N 6.392 10.381 79.274 3.740 -2.730 0.254 O4 5KZ 14 5KZ CAZ C10 C 0 1 N N N 7.795 10.404 79.132 3.402 -3.760 1.046 CAZ 5KZ 15 5KZ OBF O6 O 0 1 N N N 8.482 10.380 80.105 2.685 -3.578 2.001 OBF 5KZ 16 5KZ CBB C11 C 0 1 N N N 8.418 10.448 77.723 3.918 -5.143 0.743 CBB 5KZ 17 5KZ C5 C12 C 0 1 N N R 5.240 8.682 80.560 1.863 -1.214 -0.097 C5 5KZ 18 5KZ O6 O7 O 0 1 N N N 7.070 7.888 81.646 -0.374 -2.138 -0.363 O6 5KZ 19 5KZ CAY C13 C 0 1 N N N 8.171 7.005 81.674 -1.363 -2.992 -0.056 CAY 5KZ 20 5KZ OBE O8 O 0 1 N N N 9.053 7.110 82.470 -1.201 -3.817 0.812 OBE 5KZ 21 5KZ CBA C14 C 0 1 N N N 8.189 5.894 80.629 -2.675 -2.922 -0.794 CBA 5KZ 22 5KZ O5 O9 O 0 1 N N N 4.472 8.618 81.879 1.370 0.092 0.205 O5 5KZ 23 5KZ SAL S1 S 0 1 N N N 2.513 9.255 83.379 1.462 2.748 0.184 SAL 5KZ 24 5KZ OAM O10 O 0 1 N N N 3.648 9.556 84.516 1.199 2.827 1.579 OAM 5KZ 25 5KZ OAN O11 O 0 1 N N N 1.169 10.214 83.436 2.119 3.807 -0.499 OAN 5KZ 26 5KZ NAK N1 N 0 1 N N N 2.076 7.578 83.379 -0.040 2.684 -0.511 NAK 5KZ 27 5KZ CAJ C15 C 0 1 N N N 0.979 7.438 82.394 -1.026 1.709 -0.038 CAJ 5KZ 28 5KZ CAI C16 C 0 1 N N N -0.354 7.318 83.184 -2.412 2.091 -0.559 CAI 5KZ 29 5KZ CAH C17 C 0 1 N N N -0.185 6.265 84.320 -3.441 1.073 -0.065 CAH 5KZ 30 5KZ CAG C18 C 0 1 N N N -1.553 5.658 84.682 -4.828 1.455 -0.586 CAG 5KZ 31 5KZ CAF C19 C 0 1 N N N -1.462 4.751 85.932 -5.857 0.436 -0.092 CAF 5KZ 32 5KZ OAA O12 O 0 1 N N N -1.007 3.499 85.458 -7.153 0.793 -0.578 OAA 5KZ 33 5KZ SAB S2 S 0 1 N N N -1.444 2.166 86.350 -8.260 -0.157 -0.146 SAB 5KZ 34 5KZ OAC O13 O 0 1 N N N -2.872 2.321 86.050 -9.422 0.224 -0.870 OAC 5KZ 35 5KZ OAD O14 O 0 1 N N N -0.635 2.532 87.697 -7.708 -1.465 -0.194 OAD 5KZ 36 5KZ NAE N2 N 0 1 N N N -0.715 0.855 85.548 -8.580 0.157 1.449 NAE 5KZ 37 5KZ H1 H1 H 0 1 N N N 2.680 9.416 80.982 2.360 1.088 -1.311 H1 5KZ 38 5KZ H2 H2 H 0 1 N N N 4.029 11.108 83.024 3.445 1.144 1.543 H2 5KZ 39 5KZ H3 H3 H 0 1 N N N 5.879 11.103 82.321 5.126 -0.446 0.698 H3 5KZ 40 5KZ H4 H4 H 0 1 N N N 6.917 9.833 81.166 3.066 -1.369 1.685 H4 5KZ 41 5KZ H5 H5 H 0 1 N N N 5.685 6.666 80.692 1.279 -3.260 0.239 H5 5KZ 42 5KZ H6 H6 H 0 1 N N N 6.746 7.630 79.609 0.660 -2.109 1.449 H6 5KZ 43 5KZ H7 H7 H 0 1 N N N 1.175 14.360 83.098 5.923 4.062 -0.670 H7 5KZ 44 5KZ H8 H8 H 0 1 N N N 1.299 14.176 81.315 4.735 5.241 -0.062 H8 5KZ 45 5KZ H9 H9 H 0 1 N N N 0.456 12.925 82.291 6.025 4.644 1.010 H9 5KZ 46 5KZ H10 H10 H 0 1 N N N 5.510 15.214 78.831 5.053 -0.817 -3.708 H10 5KZ 47 5KZ H11 H11 H 0 1 N N N 5.432 15.306 80.623 6.774 -1.047 -3.316 H11 5KZ 48 5KZ H12 H12 H 0 1 N N N 6.903 14.660 79.819 5.682 -2.451 -3.386 H12 5KZ 49 5KZ H13 H13 H 0 1 N N N 9.515 10.452 77.806 5.007 -5.138 0.768 H13 5KZ 50 5KZ H14 H14 H 0 1 N N N 8.097 9.564 77.152 3.540 -5.843 1.489 H14 5KZ 51 5KZ H15 H15 H 0 1 N N N 8.087 11.360 77.204 3.578 -5.449 -0.247 H15 5KZ 52 5KZ H16 H16 H 0 1 N N N 4.556 8.645 79.699 1.998 -1.311 -1.175 H16 5KZ 53 5KZ H17 H17 H 0 1 N N N 9.094 5.282 80.759 -2.634 -3.569 -1.670 H17 5KZ 54 5KZ H18 H18 H 0 1 N N N 7.298 5.261 80.751 -3.480 -3.251 -0.137 H18 5KZ 55 5KZ H19 H19 H 0 1 N N N 8.188 6.338 79.622 -2.860 -1.895 -1.109 H19 5KZ 56 5KZ H20 H20 H 0 1 N N N 1.764 7.301 84.288 -0.267 3.293 -1.231 H20 5KZ 57 5KZ H21 H21 H 0 1 N N N 1.136 6.536 81.785 -0.760 0.717 -0.404 H21 5KZ 58 5KZ H22 H22 H 0 1 N N N 0.948 8.322 81.740 -1.036 1.703 1.052 H22 5KZ 59 5KZ H23 H23 H 0 1 N N N -0.611 8.294 83.622 -2.678 3.083 -0.192 H23 5KZ 60 5KZ H24 H24 H 0 1 N N N -1.157 6.999 82.504 -2.402 2.098 -1.649 H24 5KZ 61 5KZ H25 H25 H 0 1 N N N 0.489 5.466 83.979 -3.176 0.081 -0.431 H25 5KZ 62 5KZ H26 H26 H 0 1 N N N 0.244 6.752 85.208 -3.452 1.066 1.025 H26 5KZ 63 5KZ H27 H27 H 0 1 N N N -2.263 6.474 84.884 -5.094 2.447 -0.219 H27 5KZ 64 5KZ H28 H28 H 0 1 N N N -1.914 5.060 83.832 -4.818 1.461 -1.676 H28 5KZ 65 5KZ H29 H29 H 0 1 N N N -0.750 5.169 86.659 -5.592 -0.555 -0.458 H29 5KZ 66 5KZ H30 H30 H 0 1 N N N -2.450 4.647 86.404 -5.868 0.430 0.998 H30 5KZ 67 5KZ H31 H31 H 0 1 N N N -0.933 0.006 86.029 -9.472 0.015 1.801 H31 5KZ 68 5KZ H32 H32 H 0 1 N N N -1.059 0.805 84.611 -7.875 0.484 2.030 H32 5KZ 69 # 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 5KZ CBB CAZ SING N N 1 5KZ OBH CBC DOUB N N 2 5KZ CAZ O4 SING N N 3 5KZ CAZ OBF DOUB N N 4 5KZ O4 C4 SING N N 5 5KZ CBD CBC SING N N 6 5KZ CBC O3 SING N N 7 5KZ C6 C5 SING N N 8 5KZ C6 O6 SING N N 9 5KZ C5 C4 SING N N 10 5KZ C5 O5 SING N N 11 5KZ C4 C3 SING N N 12 5KZ CBA CAY SING N N 13 5KZ O3 C3 SING N N 14 5KZ C3 C2 SING N N 15 5KZ O2 C2 SING N N 16 5KZ O2 CBJ SING N N 17 5KZ O6 CAY SING N N 18 5KZ CAY OBE DOUB N N 19 5KZ C1 O5 SING N N 20 5KZ C1 C2 SING N N 21 5KZ C1 SAL SING N N 22 5KZ CBK CBJ SING N N 23 5KZ CAJ CAI SING N N 24 5KZ CAJ NAK SING N N 25 5KZ CBJ OBL DOUB N N 26 5KZ CAI CAH SING N N 27 5KZ NAK SAL SING N N 28 5KZ SAL OAN DOUB N N 29 5KZ SAL OAM DOUB N N 30 5KZ CAH CAG SING N N 31 5KZ CAG CAF SING N N 32 5KZ OAA CAF SING N N 33 5KZ OAA SAB SING N N 34 5KZ NAE SAB SING N N 35 5KZ OAC SAB DOUB N N 36 5KZ SAB OAD DOUB N N 37 5KZ C1 H1 SING N N 38 5KZ C2 H2 SING N N 39 5KZ C3 H3 SING N N 40 5KZ C4 H4 SING N N 41 5KZ C6 H5 SING N N 42 5KZ C6 H6 SING N N 43 5KZ CBK H7 SING N N 44 5KZ CBK H8 SING N N 45 5KZ CBK H9 SING N N 46 5KZ CBD H10 SING N N 47 5KZ CBD H11 SING N N 48 5KZ CBD H12 SING N N 49 5KZ CBB H13 SING N N 50 5KZ CBB H14 SING N N 51 5KZ CBB H15 SING N N 52 5KZ C5 H16 SING N N 53 5KZ CBA H17 SING N N 54 5KZ CBA H18 SING N N 55 5KZ CBA H19 SING N N 56 5KZ NAK H20 SING N N 57 5KZ CAJ H21 SING N N 58 5KZ CAJ H22 SING N N 59 5KZ CAI H23 SING N N 60 5KZ CAI H24 SING N N 61 5KZ CAH H25 SING N N 62 5KZ CAH H26 SING N N 63 5KZ CAG H27 SING N N 64 5KZ CAG H28 SING N N 65 5KZ CAF H29 SING N N 66 5KZ CAF H30 SING N N 67 5KZ NAE H31 SING N N 68 5KZ NAE H32 SING N N 69 # 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 5KZ SMILES ACDLabs 12.01 "C1(OC(C(C(C1OC(C)=O)OC(=O)C)OC(=O)C)COC(=O)C)S(=O)(=O)NCCCCCOS(=O)(=O)N" 5KZ InChI InChI 1.03 "InChI=1S/C19H32N2O14S2/c1-11(22)30-10-15-16(32-12(2)23)17(33-13(3)24)18(34-14(4)25)19(35-15)36(26,27)21-8-6-5-7-9-31-37(20,28)29/h15-19,21H,5-10H2,1-4H3,(H2,20,28,29)/t15-,16-,17-,18-,19+/m1/s1" 5KZ InChIKey InChI 1.03 CXIJBWKOZIQDPV-NNIGNNQHSA-N 5KZ SMILES_CANONICAL CACTVS 3.385 "CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O)[S](=O)(=O)NCCCCCO[S](N)(=O)=O" 5KZ SMILES CACTVS 3.385 "CC(=O)OC[CH]1O[CH]([CH](OC(C)=O)[CH](OC(C)=O)[CH]1OC(C)=O)[S](=O)(=O)NCCCCCO[S](N)(=O)=O" 5KZ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)S(=O)(=O)NCCCCCOS(=O)(=O)N)OC(=O)C)OC(=O)C)OC(=O)C" 5KZ SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)OCC1C(C(C(C(O1)S(=O)(=O)NCCCCCOS(=O)(=O)N)OC(=O)C)OC(=O)C)OC(=O)C" # 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 5KZ "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol" 5KZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(5-sulfamoyloxypentylsulfamoyl)oxan-2-yl]methyl ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5KZ "Create component" 2015-10-15 RCSB 5KZ "Initial release" 2015-10-28 RCSB #