data_9C4 # _chem_comp.id 9C4 _chem_comp.name "(2S)-2-HYDROXY-3-EPIQUINIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-23 _chem_comp.pdbx_modified_date 2015-02-13 _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 208.166 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9C4 _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 4CNP _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 9C4 OAA OAA O 0 1 N N N 5.180 -2.306 44.622 3.270 -1.046 -0.357 OAA 9C4 1 9C4 CAI CAI C 0 1 N N N 6.177 -2.588 45.345 2.365 -0.300 0.296 CAI 9C4 2 9C4 OAB OAB O 0 1 N N N 7.281 -3.005 44.930 2.691 0.322 1.279 OAB 9C4 3 9C4 CAN CAN C 0 1 N N R 6.002 -2.446 46.863 0.942 -0.238 -0.198 CAN 9C4 4 9C4 OAG OAG O 0 1 N N N 4.589 -2.383 47.167 0.931 -0.294 -1.626 OAG 9C4 5 9C4 CAH CAH C 0 1 N N N 6.660 -3.623 47.595 0.155 -1.423 0.366 CAH 9C4 6 9C4 CAJ CAJ C 0 1 N N R 6.523 -3.446 49.114 -1.289 -1.359 -0.135 CAJ 9C4 7 9C4 OAC OAC O 0 1 N N N 7.120 -4.556 49.826 -2.025 -2.466 0.391 OAC 9C4 8 9C4 CAK CAK C 0 1 N N S 7.181 -2.155 49.568 -1.934 -0.052 0.329 CAK 9C4 9 9C4 OAD OAD O 0 1 N N N 6.895 -1.938 50.945 -3.282 0.007 -0.139 OAD 9C4 10 9C4 CAL CAL C 0 1 N N R 6.633 -0.968 48.821 -1.146 1.133 -0.234 CAL 9C4 11 9C4 OAE OAE O 0 1 N N N 7.446 0.168 49.162 -1.748 2.354 0.199 OAE 9C4 12 9C4 CAM CAM C 0 1 N N S 6.660 -1.147 47.297 0.298 1.070 0.267 CAM 9C4 13 9C4 OAF OAF O 0 1 N N N 5.951 -0.035 46.716 1.034 2.176 -0.260 OAF 9C4 14 9C4 HAA HAA H 0 1 N N N 5.396 -2.459 43.710 4.170 -1.055 -0.003 HAA 9C4 15 9C4 HAG HAG H 0 1 N N N 4.470 -2.295 48.105 1.324 -1.098 -1.991 HAG 9C4 16 9C4 HAH1 HAH1 H 0 0 N N N 6.169 -4.560 47.293 0.614 -2.354 0.035 HAH1 9C4 17 9C4 HAH2 HAH2 H 0 0 N N N 7.726 -3.666 47.329 0.164 -1.380 1.455 HAH2 9C4 18 9C4 HAM HAM H 0 1 N N N 7.707 -1.145 46.959 0.307 1.112 1.356 HAM 9C4 19 9C4 HAJ HAJ H 0 1 N N N 5.452 -3.393 49.357 -1.298 -1.402 -1.225 HAJ 9C4 20 9C4 HAC HAC H 0 1 N N N 7.022 -4.422 50.761 -2.951 -2.490 0.114 HAC 9C4 21 9C4 HAK HAK H 0 1 N N N 8.266 -2.223 49.403 -1.924 -0.009 1.418 HAK 9C4 22 9C4 HAD HAD H 0 1 N N N 7.306 -1.131 51.231 -3.841 -0.715 0.180 HAD 9C4 23 9C4 HAL HAL H 0 1 N N N 5.594 -0.794 49.137 -1.155 1.090 -1.324 HAL 9C4 24 9C4 HAE HAE H 0 1 N N N 7.125 0.936 48.705 -2.666 2.462 -0.083 HAE 9C4 25 9C4 HAF HAF H 0 1 N N N 6.361 0.778 46.986 0.681 3.040 -0.005 HAF 9C4 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 9C4 OAA CAI SING N N 1 9C4 CAI OAB DOUB N N 2 9C4 CAI CAN SING N N 3 9C4 CAN OAG SING N N 4 9C4 CAN CAH SING N N 5 9C4 CAN CAM SING N N 6 9C4 CAH CAJ SING N N 7 9C4 CAJ OAC SING N N 8 9C4 CAJ CAK SING N N 9 9C4 CAK OAD SING N N 10 9C4 CAK CAL SING N N 11 9C4 CAL OAE SING N N 12 9C4 CAL CAM SING N N 13 9C4 CAM OAF SING N N 14 9C4 OAA HAA SING N N 15 9C4 OAG HAG SING N N 16 9C4 CAH HAH1 SING N N 17 9C4 CAH HAH2 SING N N 18 9C4 CAM HAM SING N N 19 9C4 CAJ HAJ SING N N 20 9C4 OAC HAC SING N N 21 9C4 CAK HAK SING N N 22 9C4 OAD HAD SING N N 23 9C4 CAL HAL SING N N 24 9C4 OAE HAE SING N N 25 9C4 OAF HAF 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 9C4 SMILES ACDLabs 12.01 "O=C(O)C1(O)CC(O)C(O)C(O)C1O" 9C4 InChI InChI 1.03 "InChI=1S/C7H12O7/c8-2-1-7(14,6(12)13)5(11)4(10)3(2)9/h2-5,8-11,14H,1H2,(H,12,13)/t2-,3+,4-,5+,7-/m1/s1" 9C4 InChIKey InChI 1.03 OLBQNCISLUABGO-LNHNIDQWSA-N 9C4 SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1C[C@@](O)([C@@H](O)[C@H](O)[C@H]1O)C(O)=O" 9C4 SMILES CACTVS 3.385 "O[CH]1C[C](O)([CH](O)[CH](O)[CH]1O)C(O)=O" 9C4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1[C@H]([C@@H](C([C@@H]([C@]1(C(=O)O)O)O)O)O)O" 9C4 SMILES "OpenEye OEToolkits" 1.7.6 "C1C(C(C(C(C1(C(=O)O)O)O)O)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 9C4 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2S,3R,4S,5R)-1,2,3,4,5-pentahydroxycyclohexanecarboxylic acid" 9C4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(1R,2S,4S,5R)-1,2,3,4,5-pentakis(oxidanyl)cyclohexane-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 9C4 "Create component" 2014-01-23 EBI 9C4 "Initial release" 2015-02-18 RCSB #