data_48P
# 
_chem_comp.id                                    48P 
_chem_comp.name                                  "(1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-ene-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H12 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-12-17 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        204.177 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     48P 
_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        4CIV 
_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 
48P OAE  OAE  O 0 1 N N N 13.708 3.683 41.996 3.085  0.318  -0.257 OAE  48P 1  
48P CAM  CAM  C 0 1 N N R 13.379 2.704 40.993 1.808  0.409  0.379  CAM  48P 2  
48P CAL  CAL  C 0 1 N N R 11.873 2.398 41.086 1.035  1.594  -0.205 CAL  48P 3  
48P OAD  OAD  O 0 1 N N N 11.590 1.699 42.309 1.630  2.818  0.230  OAD  48P 4  
48P CAI  CAI  C 0 1 N N N 11.438 1.533 39.918 -0.414 1.520  0.293  CAI  48P 5  
48P CAN  CAN  C 0 1 N N R 11.670 2.291 38.612 -1.079 0.292  -0.332 CAN  48P 6  
48P CAJ  CAJ  C 0 1 N N N 11.659 1.395 37.524 -2.411 0.052  0.332  CAJ  48P 7  
48P OAC  OAC  O 0 1 N N N 10.741 1.524 36.691 -2.606 0.450  1.456  OAC  48P 8  
48P OAA  OAA  O 0 1 N N N 12.585 0.551 37.439 -3.380 -0.604 -0.325 OAA  48P 9  
48P OAF  OAF  O 0 1 N N N 10.640 3.277 38.463 -1.281 0.522  -1.728 OAF  48P 10 
48P CAG  CAG  C 0 1 N N N 12.892 2.968 38.593 -0.208 -0.917 -0.151 CAG  48P 11 
48P CAK  CAK  C 0 1 N N N 13.723 3.166 39.701 1.049  -0.865 0.154  CAK  48P 12 
48P CAH  CAH  C 0 1 N N N 14.895 3.868 39.468 1.796  -2.167 0.291  CAH  48P 13 
48P OAB  OAB  O 0 1 N N N 15.714 3.031 38.643 0.905  -3.256 0.041  OAB  48P 14 
48P HAE  HAE  H 0 1 N N N 14.636 3.883 41.952 3.632  -0.412 0.063  HAE  48P 15 
48P HAM  HAM  H 0 1 N N N 13.925 1.773 41.206 1.947  0.561  1.449  HAM  48P 16 
48P HAL  HAL  H 0 1 N N N 11.317 3.347 41.055 1.054  1.543  -1.294 HAL  48P 17 
48P HAD  HAD  H 0 1 N N N 10.660 1.513 42.360 2.554  2.922  -0.038 HAD  48P 18 
48P HAI1 HAI1 H 0 0 N N N 12.025 0.603 39.912 -0.424 1.428  1.380  HAI1 48P 19 
48P HAI2 HAI2 H 0 0 N N N 10.369 1.292 40.018 -0.951 2.420  -0.006 HAI2 48P 20 
48P HAF  HAF  H 0 1 N N N 10.139 3.095 37.677 -1.700 -0.216 -2.192 HAF  48P 21 
48P HAG  HAG  H 0 1 N N N 13.222 3.371 37.647 -0.658 -1.890 -0.283 HAG  48P 22 
48P HAA  HAA  H 0 1 N N N 12.473 0.036 36.649 -4.217 -0.734 0.142  HAA  48P 23 
48P HAH1 HAH1 H 0 0 N N N 14.675 4.813 38.950 2.614  -2.194 -0.428 HAH1 48P 24 
48P HAH2 HAH2 H 0 0 N N N 15.406 4.081 40.419 2.197  -2.250 1.301  HAH2 48P 25 
48P HAB  HAB  H 0 1 N N N 16.533 3.474 38.456 1.320  -4.127 0.112  HAB  48P 26 
# 
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 
48P OAE CAM  SING N N 1  
48P CAM CAL  SING N N 2  
48P CAM CAK  SING N N 3  
48P CAL OAD  SING N N 4  
48P CAL CAI  SING N N 5  
48P CAI CAN  SING N N 6  
48P CAN CAJ  SING N N 7  
48P CAN OAF  SING N N 8  
48P CAN CAG  SING N N 9  
48P CAJ OAC  DOUB N N 10 
48P CAJ OAA  SING N N 11 
48P CAG CAK  DOUB N N 12 
48P CAK CAH  SING N N 13 
48P CAH OAB  SING N N 14 
48P OAE HAE  SING N N 15 
48P CAM HAM  SING N N 16 
48P CAL HAL  SING N N 17 
48P OAD HAD  SING N N 18 
48P CAI HAI1 SING N N 19 
48P CAI HAI2 SING N N 20 
48P OAF HAF  SING N N 21 
48P CAG HAG  SING N N 22 
48P OAA HAA  SING N N 23 
48P CAH HAH1 SING N N 24 
48P CAH HAH2 SING N N 25 
48P OAB HAB  SING N N 26 
# 
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 
48P SMILES           ACDLabs              12.01 "O=C(O)C1(O)C=C(CO)C(O)C(O)C1"                                                                         
48P InChI            InChI                1.03  "InChI=1S/C8H12O6/c9-3-4-1-8(14,7(12)13)2-5(10)6(4)11/h1,5-6,9-11,14H,2-3H2,(H,12,13)/t5-,6-,8+/m1/s1" 
48P InChIKey         InChI                1.03  QZOLOUIVSUKSKM-JKMUOGBPSA-N                                                                            
48P SMILES_CANONICAL CACTVS               3.385 "OCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O"                                                              
48P SMILES           CACTVS               3.385 "OCC1=C[C](O)(C[CH](O)[CH]1O)C(O)=O"                                                                   
48P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)CO)O)O"                                                             
48P SMILES           "OpenEye OEToolkits" 1.9.2 "C1C(C(C(=CC1(C(=O)O)O)CO)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 
48P "SYSTEMATIC NAME" ACDLabs              12.01 "(1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid"     
48P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,4R,5R)-3-(hydroxymethyl)-1,4,5-tris(oxidanyl)cyclohex-2-ene-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 
48P "Create component"  2013-12-17 EBI  
48P "Create component"  2014-01-07 EBI  
48P "Initial release"   2014-04-16 RCSB 
48P "Modify descriptor" 2014-09-05 RCSB 
# 
