data_9PY # _chem_comp.id 9PY _chem_comp.name "(2R)-2-METHYL-3-DEHYDROQUINIC ACID" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-10 _chem_comp.pdbx_modified_date 2014-10-03 _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 204.177 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9PY _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 4CL0 _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 9PY OAB OAB O 0 1 N N N 0.218 10.947 25.222 2.760 0.137 1.263 OAB 9PY 1 9PY CAI CAI C 0 1 N N N 1.413 11.273 25.389 2.352 -0.357 0.238 CAI 9PY 2 9PY OAD OAD O 0 1 N N N 2.003 11.297 26.496 3.181 -1.067 -0.542 OAD 9PY 3 9PY CAN CAN C 0 1 N N R 2.241 11.645 24.118 0.909 -0.180 -0.160 CAN 9PY 4 9PY OAG OAG O 0 1 N N N 3.541 10.962 24.125 0.816 -0.075 -1.582 OAG 9PY 5 9PY CAH CAH C 0 1 N N N 1.541 11.170 22.837 0.097 -1.385 0.316 CAH 9PY 6 9PY CAL CAL C 0 1 N N R 2.364 11.643 21.665 -1.351 -1.257 -0.161 CAL 9PY 7 9PY OAE OAE O 0 1 N N N 1.741 11.255 20.458 -2.082 -2.425 0.216 OAE 9PY 8 9PY CAM CAM C 0 1 N N S 2.438 13.158 21.672 -1.991 -0.023 0.483 CAM 9PY 9 9PY OAF OAF O 0 1 N N N 3.293 13.504 20.599 -3.298 0.178 -0.059 OAF 9PY 10 9PY CAJ CAJ C 0 1 N N N 2.960 13.688 22.871 -1.126 1.181 0.181 CAJ 9PY 11 9PY OAC OAC O 0 1 N N N 3.805 14.597 22.846 -1.605 2.185 -0.289 OAC 9PY 12 9PY CAK CAK C 0 1 N N R 2.459 13.225 24.097 0.353 1.095 0.484 CAK 9PY 13 9PY CAA CAA C 0 1 N N N 3.365 13.667 25.269 1.069 2.317 -0.096 CAA 9PY 14 9PY HAD HAD H 0 1 N N N 1.402 11.030 27.182 4.096 -1.156 -0.243 HAD 9PY 15 9PY HAG HAG H 0 1 N N N 4.029 11.201 23.345 1.151 -0.849 -2.056 HAG 9PY 16 9PY HAH1 HAH1 H 0 0 N N N 1.476 10.072 22.830 0.532 -2.299 -0.089 HAH1 9PY 17 9PY HAH2 HAH2 H 0 0 N N N 0.529 11.598 22.782 0.117 -1.428 1.405 HAH2 9PY 18 9PY HAK HAK H 0 1 N N N 1.471 13.677 24.268 0.505 1.056 1.562 HAK 9PY 19 9PY HAL HAL H 0 1 N N N 3.379 11.226 21.735 -1.368 -1.151 -1.245 HAL 9PY 20 9PY HAE HAE H 0 1 N N N 2.262 11.554 19.722 -3.011 -2.412 -0.055 HAE 9PY 21 9PY HAM HAM H 0 1 N N N 1.429 13.558 21.492 -2.060 -0.166 1.561 HAM 9PY 22 9PY HAF HAF H 0 1 N N N 3.952 14.117 20.903 -3.762 0.944 0.306 HAF 9PY 23 9PY HAA1 HAA1 H 0 0 N N N 3.502 14.758 25.236 0.907 2.355 -1.173 HAA1 9PY 24 9PY HAA2 HAA2 H 0 0 N N N 2.894 13.386 26.223 0.672 3.222 0.363 HAA2 9PY 25 9PY HAA3 HAA3 H 0 0 N N N 4.343 13.172 25.183 2.137 2.244 0.109 HAA3 9PY 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 9PY OAB CAI DOUB N N 1 9PY CAI OAD SING N N 2 9PY CAI CAN SING N N 3 9PY CAN OAG SING N N 4 9PY CAN CAH SING N N 5 9PY CAN CAK SING N N 6 9PY CAH CAL SING N N 7 9PY CAL OAE SING N N 8 9PY CAL CAM SING N N 9 9PY CAM OAF SING N N 10 9PY CAM CAJ SING N N 11 9PY CAJ OAC DOUB N N 12 9PY CAJ CAK SING N N 13 9PY CAK CAA SING N N 14 9PY OAD HAD SING N N 15 9PY OAG HAG SING N N 16 9PY CAH HAH1 SING N N 17 9PY CAH HAH2 SING N N 18 9PY CAK HAK SING N N 19 9PY CAL HAL SING N N 20 9PY OAE HAE SING N N 21 9PY CAM HAM SING N N 22 9PY OAF HAF SING N N 23 9PY CAA HAA1 SING N N 24 9PY CAA HAA2 SING N N 25 9PY CAA HAA3 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 9PY SMILES ACDLabs 12.01 "O=C1C(C(O)(C(=O)O)CC(O)C1O)C" 9PY InChI InChI 1.03 "InChI=1S/C8H12O6/c1-3-5(10)6(11)4(9)2-8(3,14)7(12)13/h3-4,6,9,11,14H,2H2,1H3,(H,12,13)/t3-,4+,6-,8+/m0/s1" 9PY InChIKey InChI 1.03 YHBCRPWBCJOXAZ-MIZGGHSWSA-N 9PY SMILES_CANONICAL CACTVS 3.385 "C[C@H]1C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(O)=O" 9PY SMILES CACTVS 3.385 "C[CH]1C(=O)[CH](O)[CH](O)C[C]1(O)C(O)=O" 9PY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H]1C(=O)[C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O" 9PY SMILES "OpenEye OEToolkits" 1.9.2 "CC1C(=O)C(C(CC1(C(=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 9PY "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,2R,4S,5R)-1,4,5-trihydroxy-2-methyl-3-oxocyclohexanecarboxylic acid" 9PY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,2R,4S,5R)-2-methyl-1,4,5-tris(oxidanyl)-3-oxidanylidene-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 9PY "Create component" 2014-01-10 EBI 9PY "Modify descriptor" 2014-09-05 RCSB 9PY "Initial release" 2014-10-08 RCSB #