data_FA1 # _chem_comp.id FA1 _chem_comp.name "2,3 -ANHYDRO-QUINIC ACID" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H10 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2002-01-22 _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 174.151 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FA1 _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 1GU1 _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 FA1 C2 C2 C 0 1 N N N 28.630 50.978 58.637 1.024 0.359 0.019 C2 FA1 1 FA1 C3 C3 C 0 1 N N R 27.886 49.745 58.561 0.816 -0.102 1.467 C3 FA1 2 FA1 O3 O3 O 0 1 N N N 28.497 48.803 57.752 1.852 0.429 2.295 O3 FA1 3 FA1 C4 C4 C 0 1 N N R 27.774 49.179 59.843 -0.542 0.406 1.952 C4 FA1 4 FA1 O4 O4 O 0 1 N N N 26.896 48.119 59.903 -0.868 -0.210 3.199 O4 FA1 5 FA1 C5 C5 C 0 1 N N N 27.417 50.134 60.848 -1.605 0.080 0.942 C5 FA1 6 FA1 C6 C6 C 0 1 N N N 27.528 51.548 60.629 -1.365 -0.252 -0.284 C6 FA1 7 FA1 C C C 0 1 N N N 28.844 53.151 59.644 0.019 0.255 -2.243 C FA1 8 FA1 O1 O1 O 0 1 N N N 30.084 53.261 59.197 -0.283 1.554 -2.395 O1 FA1 9 FA1 O30 O30 O 0 1 N N N 26.964 52.505 58.685 0.372 -1.743 -0.971 O30 FA1 10 FA1 O2 O2 O 0 1 N N N 28.437 54.204 60.305 0.299 -0.415 -3.208 O2 FA1 11 FA1 C1 C1 C 0 1 N N R 28.027 52.002 59.401 0.012 -0.364 -0.870 C1 FA1 12 FA1 H2C1 1H2C H 0 0 N N N 29.662 50.780 59.010 0.866 1.436 -0.047 H2C1 FA1 13 FA1 H2C2 2H2C H 0 0 N N N 28.859 51.350 57.611 2.036 0.114 -0.301 H2C2 FA1 14 FA1 H3 H3 H 0 1 N N N 26.865 49.958 58.166 0.836 -1.191 1.510 H3 FA1 15 FA1 HB HB H 0 1 N N N 28.007 47.991 57.702 1.678 0.119 3.194 HB FA1 16 FA1 H4 H4 H 0 1 N N N 28.781 48.783 60.113 -0.490 1.486 2.086 H4 FA1 17 FA1 HA HA H 0 1 N N N 27.133 47.485 59.236 -1.724 0.148 3.473 HA FA1 18 FA1 H5 H5 H 0 1 N N N 27.045 49.772 61.821 -2.636 0.124 1.262 H5 FA1 19 FA1 H6 H6 H 0 1 N N N 27.226 52.264 61.412 -2.207 -0.461 -0.927 H6 FA1 20 FA1 H1 H1 H 0 1 N N N 30.626 54.024 59.358 -0.278 1.952 -3.276 H1 FA1 21 FA1 H30 H30 H 0 1 N N N 27.302 52.813 57.852 -0.288 -2.164 -1.539 H30 FA1 22 # 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 FA1 C2 C3 SING N N 1 FA1 C2 C1 SING N N 2 FA1 C2 H2C1 SING N N 3 FA1 C2 H2C2 SING N N 4 FA1 C3 O3 SING N N 5 FA1 C3 C4 SING N N 6 FA1 C3 H3 SING N N 7 FA1 O3 HB SING N N 8 FA1 C4 O4 SING N N 9 FA1 C4 C5 SING N N 10 FA1 C4 H4 SING N N 11 FA1 O4 HA SING N N 12 FA1 C5 C6 DOUB N N 13 FA1 C5 H5 SING N N 14 FA1 C6 C1 SING N N 15 FA1 C6 H6 SING N N 16 FA1 C O1 SING N N 17 FA1 C O2 DOUB N N 18 FA1 C C1 SING N N 19 FA1 O1 H1 SING N N 20 FA1 O30 C1 SING N N 21 FA1 O30 H30 SING N N 22 # 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 FA1 SMILES ACDLabs 10.04 "O=C(O)C1(O)C=CC(O)C(O)C1" FA1 SMILES_CANONICAL CACTVS 3.341 "O[C@@H]1C[C@@](O)(C=C[C@H]1O)C(O)=O" FA1 SMILES CACTVS 3.341 "O[CH]1C[C](O)(C=C[CH]1O)C(O)=O" FA1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@H]([C@@H](C=C[C@]1(C(=O)O)O)O)O" FA1 SMILES "OpenEye OEToolkits" 1.5.0 "C1C(C(C=CC1(C(=O)O)O)O)O" FA1 InChI InChI 1.03 "InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1" FA1 InChIKey InChI 1.03 VTEDVYGIJPLVFF-XAHCXIQSSA-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 FA1 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,4R,5R)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid" FA1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,4R,5R)-1,4,5-trihydroxycyclohex-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 FA1 "Create component" 2002-01-22 EBI FA1 "Modify descriptor" 2011-06-04 RCSB #