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 2011-06-04 _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 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" HCA InChI InChI 1.03 "InChI=1S/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" HCA InChIKey InChI 1.03 XKJVEVRQMLKSMO-SSDOTTSWSA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HCA "Create component" 1999-07-08 RCSB HCA "Modify descriptor" 2011-06-04 RCSB #