data_CGT
# 
_chem_comp.id                                    CGT 
_chem_comp.name                                  CARBA-GLUCOTROPAEOLIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N O8 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-10-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        407.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CGT 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1W9B 
_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 
CGT C1   C1   C 0 1 N N R 48.012 120.509 50.792 1.642  -0.097 -0.656 C1   CGT 1  
CGT S1   S1   S 0 1 N N N 48.110 119.052 49.722 0.498  0.020  -2.054 S1   CGT 2  
CGT C2   C2   C 0 1 N N R 47.657 120.077 52.209 1.783  -1.560 -0.233 C2   CGT 3  
CGT O2   O2   O 0 1 N N N 46.433 119.361 52.192 0.505  -2.069 0.154  O2   CGT 4  
CGT C3   C3   C 0 1 N N S 47.511 121.302 53.102 2.750  -1.659 0.948  C3   CGT 5  
CGT O3   O3   O 0 1 N N N 47.294 120.889 54.444 2.882  -3.026 1.343  O3   CGT 6  
CGT C4   C4   C 0 1 N N R 48.761 122.176 53.039 4.119  -1.114 0.534  C4   CGT 7  
CGT O4   O4   O 0 1 N N N 48.504 123.386 53.733 5.022  -1.206 1.637  O4   CGT 8  
CGT C5   C5   C 0 1 N N R 49.150 122.498 51.592 3.978  0.350  0.110  C5   CGT 9  
CGT C7   C7   C 0 1 N N N 49.325 121.223 50.821 3.010  0.448  -1.071 C7   CGT 10 
CGT C6   C6   C 0 1 N N N 50.435 123.298 51.504 5.346  0.895  -0.304 C6   CGT 11 
CGT O6   O6   O 0 1 N N N 51.424 122.780 52.380 5.236  2.291  -0.588 O6   CGT 12 
CGT CB   CB   C 0 1 N N N 45.685 120.320 48.739 -1.744 -1.612 -1.470 CB   CGT 13 
CGT CG   CG   C 0 1 Y N N 46.338 121.584 48.250 -3.010 -1.645 -0.653 CG   CGT 14 
CGT CD1  CD1  C 0 1 Y N N 46.150 122.784 48.931 -4.190 -1.162 -1.187 CD1  CGT 15 
CGT CD2  CD2  C 0 1 Y N N 47.135 121.580 47.109 -2.993 -2.162 0.629  CD2  CGT 16 
CGT CE1  CE1  C 0 1 Y N N 46.744 123.958 48.482 -5.351 -1.191 -0.437 CE1  CGT 17 
CGT CE2  CE2  C 0 1 Y N N 47.734 122.750 46.651 -4.153 -2.188 1.380  CE2  CGT 18 
CGT CZ   CZ   C 0 1 Y N N 47.539 123.940 47.338 -5.333 -1.704 0.846  CZ   CGT 19 
CGT C13  C13  C 0 1 N N N 46.681 119.181 48.736 -1.025 -0.310 -1.230 C13  CGT 20 
CGT N17  N17  N 0 1 N N N 46.361 118.269 47.900 -1.525 0.566  -0.421 N17  CGT 21 
CGT O18  O18  O 0 1 N N N 47.309 117.194 47.908 -0.911 1.834  -0.282 O18  CGT 22 
CGT S19  S19  S 0 1 N N N 47.417 116.591 46.544 -1.804 2.657  0.635  S19  CGT 23 
CGT O20  O20  O 0 1 N N N 48.176 117.581 45.753 -3.137 2.339  0.263  O20  CGT 24 
CGT O21  O21  O 0 1 N N N 48.134 115.326 46.752 -1.243 3.963  0.649  O21  CGT 25 
CGT O22  O22  O 0 1 N N N 46.019 116.413 46.093 -1.628 2.116  2.047  O22  CGT 26 
CGT H1   H1   H 0 1 N N N 47.224 121.198 50.407 1.256  0.487  0.179  H1   CGT 27 
CGT H2   H2   H 0 1 N N N 48.465 119.421 52.610 2.169  -2.144 -1.068 H2   CGT 28 
CGT HA   HA   H 0 1 N N N 46.212 119.092 53.076 0.638  -2.992 0.413  HA   CGT 29 
CGT H3   H3   H 0 1 N N N 46.633 121.898 52.759 2.365  -1.075 1.784  H3   CGT 30 
CGT HB   HB   H 0 1 N N N 47.203 121.653 55.001 2.000  -3.330 1.596  HB   CGT 31 
CGT H4   H4   H 0 1 N N N 49.605 121.643 53.535 4.505  -1.698 -0.302 H4   CGT 32 
CGT HC   HC   H 0 1 N N N 49.282 123.930 53.694 5.082  -2.142 1.871  HC   CGT 33 
CGT H5   H5   H 0 1 N N N 48.328 123.089 51.124 3.592  0.934  0.946  H5   CGT 34 
CGT H7C1 1H7C H 0 0 N N N 49.745 121.392 49.802 2.910  1.491  -1.372 H7C1 CGT 35 
CGT H7C2 2H7C H 0 0 N N N 50.150 120.589 51.221 3.396  -0.136 -1.906 H7C2 CGT 36 
CGT H6C1 1H6C H 0 0 N N N 50.255 124.383 51.685 5.692  0.369  -1.194 H6C1 CGT 37 
CGT H6C2 2H6C H 0 0 N N N 50.808 123.359 50.455 6.058  0.744  0.507  H6C2 CGT 38 
CGT H6   H6   H 0 1 N N N 52.229 123.281 52.325 6.118  2.594  -0.844 H6   CGT 39 
CGT HBC1 1HBC H 0 0 N N N 45.211 120.456 49.739 -1.992 -1.702 -2.527 HBC1 CGT 40 
CGT HBC2 2HBC H 0 0 N N N 44.768 120.073 48.155 -1.101 -2.442 -1.176 HBC2 CGT 41 
CGT HD1  HD1  H 0 1 N N N 45.522 122.803 49.838 -4.205 -0.761 -2.190 HD1  CGT 42 
CGT HD2  HD2  H 0 1 N N N 47.294 120.637 46.560 -2.071 -2.540 1.046  HD2  CGT 43 
CGT HE1  HE1  H 0 1 N N N 46.586 124.902 49.030 -6.273 -0.813 -0.855 HE1  CGT 44 
CGT HE2  HE2  H 0 1 N N N 48.362 122.731 45.744 -4.138 -2.588 2.383  HE2  CGT 45 
CGT HZ   HZ   H 0 1 N N N 48.012 124.869 46.979 -6.240 -1.726 1.432  HZ   CGT 46 
CGT H22  H22  H 0 1 N N N 46.087 116.029 45.226 -2.198 2.645  2.622  H22  CGT 47 
# 
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 
CGT C1  S1   SING N N 1  
CGT C1  C2   SING N N 2  
CGT C1  C7   SING N N 3  
CGT C1  H1   SING N N 4  
CGT S1  C13  SING N N 5  
CGT C2  O2   SING N N 6  
CGT C2  C3   SING N N 7  
CGT C2  H2   SING N N 8  
CGT O2  HA   SING N N 9  
CGT C3  O3   SING N N 10 
CGT C3  C4   SING N N 11 
CGT C3  H3   SING N N 12 
CGT O3  HB   SING N N 13 
CGT C4  O4   SING N N 14 
CGT C4  C5   SING N N 15 
CGT C4  H4   SING N N 16 
CGT O4  HC   SING N N 17 
CGT C5  C7   SING N N 18 
CGT C5  C6   SING N N 19 
CGT C5  H5   SING N N 20 
CGT C7  H7C1 SING N N 21 
CGT C7  H7C2 SING N N 22 
CGT C6  O6   SING N N 23 
CGT C6  H6C1 SING N N 24 
CGT C6  H6C2 SING N N 25 
CGT O6  H6   SING N N 26 
CGT CB  CG   SING N N 27 
CGT CB  C13  SING N N 28 
CGT CB  HBC1 SING N N 29 
CGT CB  HBC2 SING N N 30 
CGT CG  CD1  DOUB Y N 31 
CGT CG  CD2  SING Y N 32 
CGT CD1 CE1  SING Y N 33 
CGT CD1 HD1  SING N N 34 
CGT CD2 CE2  DOUB Y N 35 
CGT CD2 HD2  SING N N 36 
CGT CE1 CZ   DOUB Y N 37 
CGT CE1 HE1  SING N N 38 
CGT CE2 CZ   SING Y N 39 
CGT CE2 HE2  SING N N 40 
CGT CZ  HZ   SING N N 41 
CGT C13 N17  DOUB N Z 42 
CGT N17 O18  SING N N 43 
CGT O18 S19  SING N N 44 
CGT S19 O20  DOUB N N 45 
CGT S19 O21  DOUB N N 46 
CGT S19 O22  SING N N 47 
CGT O22 H22  SING N N 48 
# 
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 
CGT SMILES           ACDLabs              10.04 O=S(=O)(O)O\N=C(/SC1CC(C(O)C(O)C1O)CO)Cc2ccccc2                                                                                                                                     
CGT InChI            InChI                1.02b InChI=1/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1/f/h21H 
CGT InChIKey         InChI                1.02b LZDZCEOFJWRJIA-UBIGVEKGDE                                                                                                                                                           
CGT SMILES_CANONICAL CACTVS               3.341 OC[C@H]1C[C@@H](S\C(Cc2ccccc2)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O                                                                                                            
CGT SMILES           CACTVS               3.341 OC[CH]1C[CH](SC(Cc2ccccc2)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O                                                                                                                      
CGT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C/C(=N/OS(=O)(=O)O)/S[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO                                                                                                           
CGT SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(=NOS(=O)(=O)O)SC2CC(C(C(C2O)O)O)CO                                                                                                                                     
# 
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 
CGT "SYSTEMATIC NAME" ACDLabs              10.04 "(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl (1Z)-2-phenyl-N-(sulfooxy)ethanimidothioate"               
CGT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[[2-phenyl-1-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-ethylidene]amino] hydrogen sulfate" 
# 
