data_HCA
# 
_chem_comp.id                                    HCA 
_chem_comp.name                                  "3-HYDROXY-3-CARBOXY-ADIPIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H10 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        206.150 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HCA 
_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        1QH8 
_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 
HCA C1  C1  C 0 1 N N N 96.188 -20.325 38.339 0.615  -0.007 -2.869 C1  HCA 1  
HCA C2  C2  C 0 1 N N N 94.902 -20.103 39.365 1.121  -0.404 -1.505 C2  HCA 2  
HCA C3  C3  C 0 1 N N R 93.805 -21.035 39.049 0.209  0.191  -0.431 C3  HCA 3  
HCA C4  C4  C 0 1 N N N 93.004 -21.069 37.742 0.722  -0.211 0.953  C4  HCA 4  
HCA C5  C5  C 0 1 N N N 91.792 -22.041 37.799 -0.188 0.384  2.028  C5  HCA 5  
HCA C6  C6  C 0 1 N N N 91.125 -22.536 36.518 0.316  -0.012 3.391  C6  HCA 6  
HCA C7  C7  C 0 1 N N N 92.717 -21.091 40.166 -1.192 -0.328 -0.617 C7  HCA 7  
HCA O1  O1  O 0 1 N N N 96.647 -19.306 38.010 -0.372 0.680  -2.970 O1  HCA 8  
HCA O2  O2  O 0 1 N N N 96.330 -21.612 38.168 1.262  -0.419 -3.970 O2  HCA 9  
HCA O3  O3  O 0 1 N N N 91.937 -22.724 35.543 1.304  -0.700 3.492  O3  HCA 10 
HCA O4  O4  O 0 1 N N N 89.904 -22.742 36.517 -0.330 0.399  4.492  O4  HCA 11 
HCA O5  O5  O 0 1 N N N 92.462 -22.214 40.762 -2.099 0.442  -0.824 O5  HCA 12 
HCA O6  O6  O 0 1 N N N 92.105 -20.118 40.421 -1.434 -1.646 -0.552 O6  HCA 13 
HCA O7  O7  O 0 1 N N N 94.391 -22.440 38.983 0.209  1.615  -0.542 O7  HCA 14 
HCA H21 1H2 H 0 1 N N N 95.211 -20.179 40.433 2.135  -0.028 -1.371 H21 HCA 15 
HCA H22 2H2 H 0 1 N N N 94.554 -19.043 39.364 1.121  -1.491 -1.420 H22 HCA 16 
HCA H41 1H4 H 0 1 N N N 92.679 -20.044 37.447 1.737  0.164  1.087  H41 HCA 17 
HCA H42 2H4 H 0 1 N N N 93.664 -21.306 36.875 0.723  -1.298 1.038  H42 HCA 18 
HCA H51 1H5 H 0 1 N N N 92.088 -22.930 38.402 -1.202 0.008  1.893  H51 HCA 19 
HCA H52 2H5 H 0 1 N N N 91.007 -21.580 38.443 -0.189 1.470  1.942  H52 HCA 20 
HCA HO2 HO2 H 0 1 N N N 97.065 -21.739 37.580 0.938  -0.165 -4.845 HO2 HCA 21 
HCA HO4 HO4 H 0 1 N N N 89.489 -23.050 35.719 -0.006 0.144  5.367  HO4 HCA 22 
HCA HO6 HO6 H 0 1 N N N 91.442 -20.152 41.101 -2.334 -1.980 -0.672 HO6 HCA 23 
HCA HO7 HO7 H 0 1 N N N 93.683 -23.040 38.779 1.122  1.906  -0.417 HO7 HCA 24 
# 
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 
HCA C1 C2  SING N N 1  
HCA C1 O1  DOUB N N 2  
HCA C1 O2  SING N N 3  
HCA C2 C3  SING N N 4  
HCA C2 H21 SING N N 5  
HCA C2 H22 SING N N 6  
HCA C3 C4  SING N N 7  
HCA C3 C7  SING N N 8  
HCA C3 O7  SING N N 9  
HCA C4 C5  SING N N 10 
HCA C4 H41 SING N N 11 
HCA C4 H42 SING N N 12 
HCA C5 C6  SING N N 13 
HCA C5 H51 SING N N 14 
HCA C5 H52 SING N N 15 
HCA C6 O3  DOUB N N 16 
HCA C6 O4  SING N N 17 
HCA C7 O5  DOUB N N 18 
HCA C7 O6  SING N N 19 
HCA O2 HO2 SING N N 20 
HCA O4 HO4 SING N N 21 
HCA O6 HO6 SING N N 22 
HCA O7 HO7 SING N N 23 
# 
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 
HCA SMILES           ACDLabs              10.04 O=C(O)CC(O)(C(=O)O)CCC(=O)O                                                                                  
HCA InChI            InChI                1.02b InChI=1/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1/f/h8,10,12H 
HCA InChIKey         InChI                1.02b XKJVEVRQMLKSMO-PKXNSFCRDX                                                                                    
HCA SMILES_CANONICAL CACTVS               3.341 OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O                                                                              
HCA SMILES           CACTVS               3.341 OC(=O)CC[C](O)(CC(O)=O)C(O)=O                                                                                
HCA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O                                                                            
HCA SMILES           "OpenEye OEToolkits" 1.5.0 C(CC(CC(=O)O)(C(=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 
HCA "SYSTEMATIC NAME" ACDLabs              10.04 "(2R)-2-hydroxybutane-1,2,4-tricarboxylic acid" 
HCA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-hydroxybutane-1,2,4-tricarboxylic acid" 
# 
