data_CIT # _chem_comp.id CIT _chem_comp.name "CITRIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 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 192.124 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CIT _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 1CZ9 _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 CIT C1 C1 C 0 1 N N N 68.418 48.385 33.023 0.412 -0.006 2.479 C1 CIT 1 CIT O1 O1 O 0 1 N N N 68.820 47.571 32.398 -0.446 0.836 2.368 O1 CIT 2 CIT O2 O2 O 0 1 N N N 68.637 49.556 32.978 0.812 -0.400 3.698 O2 CIT 3 CIT C2 C2 C 0 1 N N N 67.483 48.069 34.223 1.032 -0.616 1.249 C2 CIT 4 CIT C3 C3 C 0 1 N N N 65.935 48.115 34.049 0.402 0.002 0.000 C3 CIT 5 CIT O7 O7 O 0 1 N N N 65.489 49.422 33.583 0.631 1.412 0.000 O7 CIT 6 CIT C4 C4 C 0 1 N N N 65.539 47.145 32.912 1.032 -0.616 -1.249 C4 CIT 7 CIT C5 C5 C 0 1 N N N 64.042 46.992 32.792 0.412 -0.006 -2.479 C5 CIT 8 CIT O3 O3 O 0 1 N N N 63.650 46.281 31.741 -0.446 0.836 -2.368 O3 CIT 9 CIT O4 O4 O 0 1 N N N 63.222 47.369 33.585 0.812 -0.400 -3.698 O4 CIT 10 CIT C6 C6 C 0 1 N N N 65.260 47.776 35.354 -1.080 -0.265 0.000 C6 CIT 11 CIT O5 O5 O 0 1 N N N 65.325 46.558 35.726 -1.860 0.656 0.000 O5 CIT 12 CIT O6 O6 O 0 1 N N N 64.722 48.718 36.017 -1.533 -1.529 0.000 O6 CIT 13 CIT HO2 HO2 H 0 1 N N N 68.290 50.257 33.516 0.414 -0.009 4.488 HO2 CIT 14 CIT H21 1H2 H 0 1 N N N 67.760 47.068 34.629 2.105 -0.422 1.249 H21 CIT 15 CIT H22 2H2 H 0 1 N N N 67.760 48.739 35.069 0.858 -1.692 1.249 H22 CIT 16 CIT HO7 HO7 H 0 1 N N N 64.545 49.450 33.476 1.590 1.540 0.000 HO7 CIT 17 CIT H41 1H4 H 0 1 N N N 65.992 47.453 31.941 2.105 -0.422 -1.249 H41 CIT 18 CIT H42 2H4 H 0 1 N N N 66.037 46.155 33.033 0.858 -1.692 -1.249 H42 CIT 19 CIT HO4 HO4 H 0 1 N N N 62.279 47.272 33.509 0.414 -0.009 -4.488 HO4 CIT 20 CIT HO6 HO6 H 0 1 N N N 64.296 48.504 36.839 -2.485 -1.701 0.000 HO6 CIT 21 # # 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 CIT C1 O1 DOUB N N 1 CIT C1 O2 SING N N 2 CIT C1 C2 SING N N 3 CIT O2 HO2 SING N N 4 CIT C2 C3 SING N N 5 CIT C2 H21 SING N N 6 CIT C2 H22 SING N N 7 CIT C3 O7 SING N N 8 CIT C3 C4 SING N N 9 CIT C3 C6 SING N N 10 CIT O7 HO7 SING N N 11 CIT C4 C5 SING N N 12 CIT C4 H41 SING N N 13 CIT C4 H42 SING N N 14 CIT C5 O3 DOUB N N 15 CIT C5 O4 SING N N 16 CIT O4 HO4 SING N N 17 CIT C6 O5 DOUB N N 18 CIT C6 O6 SING N N 19 CIT O6 HO6 SING N N 20 # # 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 CIT SMILES ACDLabs 10.04 "O=C(O)CC(O)(C(=O)O)CC(=O)O" CIT SMILES_CANONICAL CACTVS 3.341 "OC(=O)CC(O)(CC(O)=O)C(O)=O" CIT SMILES CACTVS 3.341 "OC(=O)CC(O)(CC(O)=O)C(O)=O" CIT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)C(CC(=O)O)(C(=O)O)O" CIT SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)C(CC(=O)O)(C(=O)O)O" CIT InChI InChI 1.03 "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" CIT InChIKey InChI 1.03 KRKNYBCHXYNGOX-UHFFFAOYSA-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 CIT "SYSTEMATIC NAME" ACDLabs 10.04 "2-hydroxypropane-1,2,3-tricarboxylic acid" CIT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-hydroxypropane-1,2,3-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 CIT "Create component" 1999-07-08 RCSB CIT "Modify descriptor" 2011-06-04 RCSB ##