data_9ZT
# 
_chem_comp.id                                    9ZT 
_chem_comp.name                                  "(1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H18 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-08-14 
_chem_comp.pdbx_modified_date                    2014-09-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      3DQ 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        310.299 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9ZT 
_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        4B6R 
_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 
9ZT CAA  CAA  C 0 1 N N N 0.067  30.128 -26.030 6.266  0.533  0.439  CAA  9ZT 1  
9ZT OAN  OAN  O 0 1 N N N 1.080  30.611 -25.136 5.422  -0.525 -0.017 OAN  9ZT 2  
9ZT CAR  CAR  C 0 1 Y N N 1.089  31.949 -24.846 4.110  -0.229 -0.209 CAR  9ZT 3  
9ZT CAK  CAK  C 0 1 Y N N 1.103  32.429 -23.526 3.233  -1.209 -0.651 CAK  9ZT 4  
9ZT CAI  CAI  C 0 1 Y N N 1.094  33.811 -23.313 1.900  -0.905 -0.845 CAI  9ZT 5  
9ZT CAJ  CAJ  C 0 1 Y N N 1.075  32.828 -25.919 3.643  1.053  0.042  CAJ  9ZT 6  
9ZT CAH  CAH  C 0 1 Y N N 1.064  34.195 -25.694 2.309  1.352  -0.154 CAH  9ZT 7  
9ZT CAQ  CAQ  C 0 1 Y N N 1.089  34.722 -24.408 1.439  0.375  -0.600 CAQ  9ZT 8  
9ZT CAL  CAL  C 0 1 N N N 1.008  36.251 -24.268 -0.017 0.704  -0.813 CAL  9ZT 9  
9ZT CAP  CAP  C 0 1 N N N 2.782  36.519 -22.914 -0.777 -1.027 0.802  CAP  9ZT 10 
9ZT OAC  OAC  O 0 1 N N N 3.633  35.623 -22.949 -0.168 -1.448 1.756  OAC  9ZT 11 
9ZT CAT  CAT  C 0 1 N N S 2.178  37.043 -21.620 -1.550 -1.965 -0.099 CAT  9ZT 12 
9ZT CAU  CAU  C 0 1 N N S 2.268  37.101 -24.184 -0.792 0.451  0.481  CAU  9ZT 13 
9ZT OAF  OAF  O 0 1 N N N 2.907  36.487 -20.507 -1.589 -3.268 0.485  OAF  9ZT 14 
9ZT CAS  CAS  C 0 1 N N R 2.108  38.585 -21.616 -2.976 -1.427 -0.254 CAS  9ZT 15 
9ZT OAE  OAE  O 0 1 N N N 1.471  39.076 -20.434 -3.687 -2.227 -1.200 OAE  9ZT 16 
9ZT CAM  CAM  C 0 1 N N N 1.318  39.136 -22.827 -2.923 0.020  -0.746 CAM  9ZT 17 
9ZT CAV  CAV  C 0 1 N N R 1.958  38.645 -24.141 -2.247 0.896  0.305  CAV  9ZT 18 
9ZT CAO  CAO  C 0 1 N N N 1.089  39.021 -25.326 -2.276 2.334  -0.146 CAO  9ZT 19 
9ZT OAB  OAB  O 0 1 N N N -0.070 39.479 -25.208 -2.366 2.597  -1.322 OAB  9ZT 20 
9ZT OAD  OAD  O 0 1 N N N 1.611  38.891 -26.445 -2.201 3.322  0.759  OAD  9ZT 21 
9ZT OAG  OAG  O 0 1 N N N 3.125  39.488 -24.322 -2.943 0.772  1.547  OAG  9ZT 22 
9ZT HAD  HAD  H 0 1 N N N 1.003  39.183 -27.114 -2.223 4.229  0.422  HAD  9ZT 23 
9ZT HAM1 HAM1 H 0 0 N N N 1.334  40.236 -22.803 -2.360 0.065  -1.679 HAM1 9ZT 24 
9ZT HAM2 HAM2 H 0 0 N N N 0.277  38.783 -22.774 -3.937 0.382  -0.918 HAM2 9ZT 25 
9ZT HAG  HAG  H 0 1 N N N 3.744  39.328 -23.619 -3.871 1.039  1.506  HAG  9ZT 26 
9ZT HAU  HAU  H 0 1 N N N 2.943  36.878 -25.024 -0.332 1.008  1.298  HAU  9ZT 27 
9ZT HAS  HAS  H 0 1 N N N 3.135  38.975 -21.672 -3.485 -1.464 0.710  HAS  9ZT 28 
9ZT HAE  HAE  H 0 1 N N N 1.933  38.755 -19.668 -3.759 -3.159 -0.952 HAE  9ZT 29 
9ZT HAT  HAT  H 0 1 N N N 1.143  36.675 -21.571 -1.067 -2.015 -1.075 HAT  9ZT 30 
9ZT HAF  HAF  H 0 1 N N N 3.559  35.875 -20.829 -0.717 -3.663 0.625  HAF  9ZT 31 
9ZT HAL1 HAL1 H 0 0 N N N 0.435  36.451 -23.350 -0.114 1.752  -1.097 HAL1 9ZT 32 
9ZT HAL2 HAL2 H 0 0 N N N 0.443  36.615 -25.139 -0.419 0.074  -1.607 HAL2 9ZT 33 
9ZT HAI  HAI  H 0 1 N N N 1.091  34.193 -22.303 1.217  -1.668 -1.189 HAI  9ZT 34 
9ZT HAH  HAH  H 0 1 N N N 1.035  34.868 -26.538 1.945  2.350  0.042  HAH  9ZT 35 
9ZT HAK  HAK  H 0 1 N N N 1.120  31.744 -22.691 3.593  -2.209 -0.844 HAK  9ZT 36 
9ZT HAJ  HAJ  H 0 1 N N N 1.073  32.447 -26.930 4.323  1.817  0.390  HAJ  9ZT 37 
9ZT HAA1 HAA1 H 0 0 N N N 0.185  29.043 -26.167 6.253  1.347  -0.286 HAA1 9ZT 38 
9ZT HAA2 HAA2 H 0 0 N N N -0.926 30.338 -25.606 5.905  0.898  1.401  HAA2 9ZT 39 
9ZT HAA3 HAA3 H 0 0 N N N 0.165  30.633 -27.002 7.285  0.163  0.551  HAA3 9ZT 40 
# 
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 
9ZT OAB CAO  DOUB N N 1  
9ZT CAO OAD  SING N N 2  
9ZT CAO CAV  SING N N 3  
9ZT CAV CAM  SING N N 4  
9ZT CAV OAG  SING N N 5  
9ZT CAV CAU  SING N N 6  
9ZT CAM CAS  SING N N 7  
9ZT CAS OAE  SING N N 8  
9ZT CAS CAT  SING N N 9  
9ZT CAT OAF  SING N N 10 
9ZT CAT CAP  SING N N 11 
9ZT CAP OAC  DOUB N N 12 
9ZT CAP CAU  SING N N 13 
9ZT CAU CAL  SING N N 14 
9ZT CAL CAQ  SING N N 15 
9ZT CAQ CAI  SING Y N 16 
9ZT CAQ CAH  DOUB Y N 17 
9ZT CAI CAK  DOUB Y N 18 
9ZT CAK CAR  SING Y N 19 
9ZT CAH CAJ  SING Y N 20 
9ZT CAJ CAR  DOUB Y N 21 
9ZT CAR OAN  SING N N 22 
9ZT OAN CAA  SING N N 23 
9ZT OAD HAD  SING N N 24 
9ZT CAM HAM1 SING N N 25 
9ZT CAM HAM2 SING N N 26 
9ZT OAG HAG  SING N N 27 
9ZT CAU HAU  SING N N 28 
9ZT CAS HAS  SING N N 29 
9ZT OAE HAE  SING N N 30 
9ZT CAT HAT  SING N N 31 
9ZT OAF HAF  SING N N 32 
9ZT CAL HAL1 SING N N 33 
9ZT CAL HAL2 SING N N 34 
9ZT CAI HAI  SING N N 35 
9ZT CAH HAH  SING N N 36 
9ZT CAK HAK  SING N N 37 
9ZT CAJ HAJ  SING N N 38 
9ZT CAA HAA1 SING N N 39 
9ZT CAA HAA2 SING N N 40 
9ZT CAA HAA3 SING N N 41 
# 
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 
9ZT SMILES           ACDLabs              12.01 "O=C1C(C(O)(C(=O)O)CC(O)C1O)Cc2ccc(OC)cc2"                                                                                                            
9ZT InChI            InChI                1.03  "InChI=1S/C15H18O7/c1-22-9-4-2-8(3-5-9)6-10-12(17)13(18)11(16)7-15(10,21)14(19)20/h2-5,10-11,13,16,18,21H,6-7H2,1H3,(H,19,20)/t10-,11-,13+,15-/m1/s1" 
9ZT InChIKey         InChI                1.03  KDOXKRDIRCHNDT-UQFNBPPOSA-N                                                                                                                           
9ZT SMILES_CANONICAL CACTVS               3.385 "COc1ccc(C[C@@H]2C(=O)[C@@H](O)[C@H](O)C[C@]2(O)C(O)=O)cc1"                                                                                           
9ZT SMILES           CACTVS               3.385 "COc1ccc(C[CH]2C(=O)[CH](O)[CH](O)C[C]2(O)C(O)=O)cc1"                                                                                                 
9ZT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)C[C@@H]2C(=O)[C@H]([C@@H](C[C@@]2(C(=O)O)O)O)O"                                                                                          
9ZT SMILES           "OpenEye OEToolkits" 1.9.2 "COc1ccc(cc1)CC2C(=O)C(C(CC2(C(=O)O)O)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 
9ZT "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,2S,4S,5R)-1,4,5-trihydroxy-2-(4-methoxybenzyl)-3-oxocyclohexanecarboxylic acid"                           
9ZT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,2S,4S,5R)-2-[(4-methoxyphenyl)methyl]-1,4,5-tris(oxidanyl)-3-oxidanylidene-cyclohexane-1-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 
9ZT "Create component"   2012-08-14 EBI  
9ZT "Initial release"    2012-12-14 RCSB 
9ZT "Modify name"        2013-07-30 EBI  
9ZT "Modify descriptor"  2014-09-05 RCSB 
9ZT "Obsolete component" 2014-09-14 RCSB 
# 
