data_EGZ
# 
_chem_comp.id                                    EGZ 
_chem_comp.name                                  
;(3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic acid
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H25 N O13 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-03-21 
_chem_comp.pdbx_modified_date                    2018-08-17 
_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                        495.455 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EGZ 
_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        6G0V 
_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 
EGZ C01  C1   C 0 1 N N N -23.974 12.249 -4.683 -5.122 0.621  0.738  C01  EGZ 1  
EGZ C02  C2   C 0 1 N N S -23.089 11.807 -5.904 -5.857 -0.618 0.233  C02  EGZ 2  
EGZ C04  C3   C 0 1 N N N -20.988 12.726 -4.646 -4.022 -1.902 1.188  C04  EGZ 3  
EGZ C06  C4   C 0 1 N N N -21.748 12.604 -3.358 -3.119 -0.798 0.836  C06  EGZ 4  
EGZ C07  C5   C 0 1 N N N -23.276 12.326 -3.397 -3.625 0.424  0.598  C07  EGZ 5  
EGZ C09  C6   C 0 1 N N S -23.417 12.266 -0.674 -1.504 1.587  0.525  C09  EGZ 6  
EGZ C10  C7   C 0 1 N N R -22.067 11.852 -0.753 -0.781 0.384  -0.108 C10  EGZ 7  
EGZ C12  C8   C 0 1 N N S -21.803 10.302 -1.149 0.724  0.525  0.136  C12  EGZ 8  
EGZ C13  C9   C 0 1 N N S -22.776 9.413  -0.549 1.207  1.860  -0.439 C13  EGZ 9  
EGZ C14  C10  C 0 1 N N R -24.092 9.876  -0.855 0.412  2.997  0.208  C14  EGZ 10 
EGZ C16  C11  C 0 1 N N N -25.127 8.910  -0.373 0.845  4.333  -0.400 C16  EGZ 11 
EGZ C20  C12  C 0 1 N N S -19.883 8.943  -1.398 2.626  -0.935 0.142  C20  EGZ 12 
EGZ C21  C13  C 0 1 N N R -18.369 9.151  -1.374 3.211  -2.165 -0.556 C21  EGZ 13 
EGZ C22  C14  C 0 1 N N S -17.625 7.893  -1.690 4.540  -2.536 0.109  C22  EGZ 14 
EGZ C23  C15  C 0 1 N N R -18.092 6.744  -0.888 5.483  -1.330 0.049  C23  EGZ 15 
EGZ C24  C16  C 0 1 N N R -19.582 6.533  -1.077 4.810  -0.132 0.724  C24  EGZ 16 
EGZ C26  C17  C 0 1 N N N -20.092 5.428  -0.228 5.720  1.093  0.615  C26  EGZ 17 
EGZ C31  C18  C 0 1 N N N -23.820 12.284 -7.158 -5.663 -0.741 -1.257 C31  EGZ 18 
EGZ N03  N1   N 0 1 N N N -21.625 12.333 -5.977 -5.332 -1.814 0.892  N03  EGZ 19 
EGZ O05  O1   O 0 1 N N N -19.874 13.133 -4.631 -3.586 -2.893 1.743  O05  EGZ 20 
EGZ O15  O3   O 0 1 N N N -24.362 11.269 -0.180 -0.982 2.795  -0.029 O15  EGZ 21 
EGZ O17  O4   O 0 1 N N N -26.389 9.501  -0.544 0.190  5.403  0.283  O17  EGZ 22 
EGZ O18  O5   O 0 1 N N N -22.592 9.367  0.949  0.999  1.875  -1.852 O18  EGZ 23 
EGZ O19  O6   O 0 1 N N N -20.463 10.019 -0.755 1.413  -0.549 -0.508 O19  EGZ 24 
EGZ O25  O7   O 0 1 N N N -20.283 7.761  -0.651 3.565  0.140  0.077  O25  EGZ 25 
EGZ O27  O8   O 0 1 N N N -21.473 5.303  -0.443 5.146  2.179  1.345  O27  EGZ 26 
EGZ O28  O9   O 0 1 N N N -17.831 7.020  0.496  5.766  -1.013 -1.315 O28  EGZ 27 
EGZ O29  O10  O 0 1 N N N -16.195 8.094  -1.442 5.130  -3.638 -0.583 O29  EGZ 28 
EGZ O30  O11  O 0 1 N N N -18.019 10.187 -2.306 2.298  -3.259 -0.442 O30  EGZ 29 
EGZ O32  O12  O 0 1 N N N -23.344 13.227 -7.845 -4.839 -1.508 -1.697 O32  EGZ 30 
EGZ O33  O13  O 0 1 N N N -24.900 11.735 -7.509 -6.405 0.001  -2.094 O33  EGZ 31 
EGZ S11  S1   S 0 1 N N N -21.138 12.799 -1.960 -1.384 -1.104 0.752  S11  EGZ 32 
EGZ H012 H1   H 0 0 N N N -24.387 13.244 -4.905 -5.430 1.488  0.154  H012 EGZ 33 
EGZ H011 H2   H 0 0 N N N -24.796 11.526 -4.580 -5.370 0.786  1.787  H011 EGZ 34 
EGZ H021 H3   H 0 0 N N N -23.057 10.708 -5.918 -6.920 -0.522 0.452  H021 EGZ 35 
EGZ H3   H6   H 0 1 N N N -23.255 12.633 0.350  -1.350 1.582  1.605  H3   EGZ 36 
EGZ H101 H8   H 0 0 N N N -21.566 12.031 0.210  -0.992 0.331  -1.176 H101 EGZ 37 
EGZ H121 H9   H 0 0 N N N -21.883 10.234 -2.244 0.924  0.495  1.207  H121 EGZ 38 
EGZ H131 H10  H 0 0 N N N -22.639 8.398  -0.950 2.268  1.987  -0.223 H131 EGZ 39 
EGZ H141 H11  H 0 0 N N N -24.200 10.000 -1.943 0.601  3.008  1.282  H141 EGZ 40 
EGZ H162 H12  H 0 0 N N N -25.069 7.979  -0.957 1.925  4.445  -0.299 H162 EGZ 41 
EGZ H161 H13  H 0 0 N N N -24.961 8.686  0.691  0.575  4.356  -1.456 H161 EGZ 42 
EGZ H201 H14  H 0 0 N N N -20.223 8.868  -2.442 2.418  -1.173 1.186  H201 EGZ 43 
EGZ H211 H15  H 0 0 N N N -18.089 9.471  -0.360 3.381  -1.940 -1.609 H211 EGZ 44 
EGZ H221 H16  H 0 0 N N N -17.771 7.661  -2.755 4.364  -2.809 1.149  H221 EGZ 45 
EGZ H231 H17  H 0 0 N N N -17.558 5.835  -1.201 6.411  -1.567 0.569  H231 EGZ 46 
EGZ H241 H18  H 0 0 N N N -19.794 6.324  -2.136 4.631  -0.360 1.775  H241 EGZ 47 
EGZ H261 H19  H 0 0 N N N -19.588 4.489  -0.499 6.700  0.855  1.029  H261 EGZ 48 
EGZ H262 H20  H 0 0 N N N -19.900 5.655  0.831  5.826  1.375  -0.432 H262 EGZ 49 
EGZ H031 H21  H 0 0 N N N -21.132 12.409 -6.844 -5.930 -2.545 1.116  H031 EGZ 50 
EGZ H171 H23  H 0 0 N N N -27.063 8.903  -0.243 0.418  6.281  -0.050 H171 EGZ 51 
EGZ H181 H24  H 0 0 N N N -23.236 8.781  1.330  1.283  2.693  -2.283 H181 EGZ 52 
EGZ H271 H25  H 0 0 N N N -21.815 4.598  0.094  5.671  2.991  1.320  H271 EGZ 53 
EGZ H281 H26  H 0 0 N N N -18.126 6.289  1.026  6.189  -1.730 -1.806 H281 EGZ 54 
EGZ H291 H27  H 0 0 N N N -15.723 7.294  -1.643 4.583  -4.436 -0.591 H291 EGZ 55 
EGZ H301 H28  H 0 0 N N N -17.078 10.320 -2.294 1.432  -3.091 -0.838 H301 EGZ 56 
EGZ H5   H29  H 0 1 N N N -25.221 12.146 -8.303 -6.244 -0.113 -3.041 H5   EGZ 57 
EGZ O08  O130 O 0 1 N N N ?       ?      ?      -2.891 1.485  0.225  O08  EGZ 58 
# 
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 
EGZ C01 C02  SING N N 1  
EGZ C01 C07  SING N N 2  
EGZ C02 C31  SING N N 3  
EGZ C02 N03  SING N N 4  
EGZ C04 C06  SING N N 5  
EGZ C04 N03  SING N N 6  
EGZ C04 O05  DOUB N N 7  
EGZ C06 C07  DOUB N N 8  
EGZ C06 S11  SING N N 9  
EGZ C07 O08  SING N N 10 
EGZ C09 C10  SING N N 11 
EGZ C09 O15  SING N N 12 
EGZ C10 C12  SING N N 13 
EGZ C10 S11  SING N N 14 
EGZ C12 C13  SING N N 15 
EGZ C12 O19  SING N N 16 
EGZ C13 C14  SING N N 17 
EGZ C13 O18  SING N N 18 
EGZ C14 C16  SING N N 19 
EGZ C14 O15  SING N N 20 
EGZ C16 O17  SING N N 21 
EGZ C20 C21  SING N N 22 
EGZ C20 O19  SING N N 23 
EGZ C20 O25  SING N N 24 
EGZ C21 C22  SING N N 25 
EGZ C21 O30  SING N N 26 
EGZ C22 C23  SING N N 27 
EGZ C22 O29  SING N N 28 
EGZ C23 C24  SING N N 29 
EGZ C23 O28  SING N N 30 
EGZ C24 C26  SING N N 31 
EGZ C24 O25  SING N N 32 
EGZ C26 O27  SING N N 33 
EGZ C31 O32  DOUB N N 34 
EGZ C31 O33  SING N N 35 
EGZ C01 H012 SING N N 36 
EGZ C01 H011 SING N N 37 
EGZ C02 H021 SING N N 38 
EGZ C09 H3   SING N N 39 
EGZ C10 H101 SING N N 40 
EGZ C12 H121 SING N N 41 
EGZ C13 H131 SING N N 42 
EGZ C14 H141 SING N N 43 
EGZ C16 H162 SING N N 44 
EGZ C16 H161 SING N N 45 
EGZ C20 H201 SING N N 46 
EGZ C21 H211 SING N N 47 
EGZ C22 H221 SING N N 48 
EGZ C23 H231 SING N N 49 
EGZ C24 H241 SING N N 50 
EGZ C26 H261 SING N N 51 
EGZ C26 H262 SING N N 52 
EGZ N03 H031 SING N N 53 
EGZ O17 H171 SING N N 54 
EGZ O18 H181 SING N N 55 
EGZ O27 H271 SING N N 56 
EGZ O28 H281 SING N N 57 
EGZ O29 H291 SING N N 58 
EGZ O30 H301 SING N N 59 
EGZ O33 H5   SING N N 60 
EGZ C09 O08  SING N N 61 
# 
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 
EGZ InChI            InChI                1.03  
"InChI=1S/C18H25NO13S/c20-2-6-8(22)10(24)11(25)17(30-6)32-12-9(23)7(3-21)31-18-14(12)33-13-5(29-18)1-4(16(27)28)19-15(13)26/h4,6-12,14,17-18,20-25H,1-3H2,(H,19,26)(H,27,28)/t4-,6+,7+,8-,9-,10-,11+,12-,14+,17-,18+/m0/s1" 
EGZ InChIKey         InChI                1.03  KSBRDJCDBWXRJR-MOOBIBRYSA-N 
EGZ SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]3OC4=C(S[C@H]23)C(=O)N[C@@H](C4)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O" 
EGZ SMILES           CACTVS               3.385 "OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH]3OC4=C(S[CH]23)C(=O)N[CH](C4)C(O)=O)[CH](O)[CH](O)[CH]1O" 
EGZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H](NC(=O)C2=C1O[C@@H]3[C@H](S2)[C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C(=O)O" 
EGZ SMILES           "OpenEye OEToolkits" 2.0.6 "C1C(NC(=O)C2=C1OC3C(S2)C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)C(=O)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 
EGZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 
;(3~{R},5~{R},6~{S},7~{S},8~{R},13~{S})-5-(hydroxymethyl)-7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-11-oxidanylidene-2,4-dioxa-9-thia-12-azatricyclo[8.4.0.0^{3,8}]tetradec-1(10)-ene-13-carboxylic 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 
EGZ "Create component" 2018-03-21 EBI  
EGZ "Initial release"  2018-08-22 RCSB 
#