data_48P # _chem_comp.id 48P _chem_comp.name "(1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-ene-1-carboxylic 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 2013-12-17 _chem_comp.pdbx_modified_date 2014-09-05 _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 48P _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 4CIV _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 48P OAE OAE O 0 1 N N N 13.708 3.683 41.996 3.085 0.318 -0.257 OAE 48P 1 48P CAM CAM C 0 1 N N R 13.379 2.704 40.993 1.808 0.409 0.379 CAM 48P 2 48P CAL CAL C 0 1 N N R 11.873 2.398 41.086 1.035 1.594 -0.205 CAL 48P 3 48P OAD OAD O 0 1 N N N 11.590 1.699 42.309 1.630 2.818 0.230 OAD 48P 4 48P CAI CAI C 0 1 N N N 11.438 1.533 39.918 -0.414 1.520 0.293 CAI 48P 5 48P CAN CAN C 0 1 N N R 11.670 2.291 38.612 -1.079 0.292 -0.332 CAN 48P 6 48P CAJ CAJ C 0 1 N N N 11.659 1.395 37.524 -2.411 0.052 0.332 CAJ 48P 7 48P OAC OAC O 0 1 N N N 10.741 1.524 36.691 -2.606 0.450 1.456 OAC 48P 8 48P OAA OAA O 0 1 N N N 12.585 0.551 37.439 -3.380 -0.604 -0.325 OAA 48P 9 48P OAF OAF O 0 1 N N N 10.640 3.277 38.463 -1.281 0.522 -1.728 OAF 48P 10 48P CAG CAG C 0 1 N N N 12.892 2.968 38.593 -0.208 -0.917 -0.151 CAG 48P 11 48P CAK CAK C 0 1 N N N 13.723 3.166 39.701 1.049 -0.865 0.154 CAK 48P 12 48P CAH CAH C 0 1 N N N 14.895 3.868 39.468 1.796 -2.167 0.291 CAH 48P 13 48P OAB OAB O 0 1 N N N 15.714 3.031 38.643 0.905 -3.256 0.041 OAB 48P 14 48P HAE HAE H 0 1 N N N 14.636 3.883 41.952 3.632 -0.412 0.063 HAE 48P 15 48P HAM HAM H 0 1 N N N 13.925 1.773 41.206 1.947 0.561 1.449 HAM 48P 16 48P HAL HAL H 0 1 N N N 11.317 3.347 41.055 1.054 1.543 -1.294 HAL 48P 17 48P HAD HAD H 0 1 N N N 10.660 1.513 42.360 2.554 2.922 -0.038 HAD 48P 18 48P HAI1 HAI1 H 0 0 N N N 12.025 0.603 39.912 -0.424 1.428 1.380 HAI1 48P 19 48P HAI2 HAI2 H 0 0 N N N 10.369 1.292 40.018 -0.951 2.420 -0.006 HAI2 48P 20 48P HAF HAF H 0 1 N N N 10.139 3.095 37.677 -1.700 -0.216 -2.192 HAF 48P 21 48P HAG HAG H 0 1 N N N 13.222 3.371 37.647 -0.658 -1.890 -0.283 HAG 48P 22 48P HAA HAA H 0 1 N N N 12.473 0.036 36.649 -4.217 -0.734 0.142 HAA 48P 23 48P HAH1 HAH1 H 0 0 N N N 14.675 4.813 38.950 2.614 -2.194 -0.428 HAH1 48P 24 48P HAH2 HAH2 H 0 0 N N N 15.406 4.081 40.419 2.197 -2.250 1.301 HAH2 48P 25 48P HAB HAB H 0 1 N N N 16.533 3.474 38.456 1.320 -4.127 0.112 HAB 48P 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 48P OAE CAM SING N N 1 48P CAM CAL SING N N 2 48P CAM CAK SING N N 3 48P CAL OAD SING N N 4 48P CAL CAI SING N N 5 48P CAI CAN SING N N 6 48P CAN CAJ SING N N 7 48P CAN OAF SING N N 8 48P CAN CAG SING N N 9 48P CAJ OAC DOUB N N 10 48P CAJ OAA SING N N 11 48P CAG CAK DOUB N N 12 48P CAK CAH SING N N 13 48P CAH OAB SING N N 14 48P OAE HAE SING N N 15 48P CAM HAM SING N N 16 48P CAL HAL SING N N 17 48P OAD HAD SING N N 18 48P CAI HAI1 SING N N 19 48P CAI HAI2 SING N N 20 48P OAF HAF SING N N 21 48P CAG HAG SING N N 22 48P OAA HAA SING N N 23 48P CAH HAH1 SING N N 24 48P CAH HAH2 SING N N 25 48P OAB HAB 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 48P SMILES ACDLabs 12.01 "O=C(O)C1(O)C=C(CO)C(O)C(O)C1" 48P InChI InChI 1.03 "InChI=1S/C8H12O6/c9-3-4-1-8(14,7(12)13)2-5(10)6(4)11/h1,5-6,9-11,14H,2-3H2,(H,12,13)/t5-,6-,8+/m1/s1" 48P InChIKey InChI 1.03 QZOLOUIVSUKSKM-JKMUOGBPSA-N 48P SMILES_CANONICAL CACTVS 3.385 "OCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O" 48P SMILES CACTVS 3.385 "OCC1=C[C](O)(C[CH](O)[CH]1O)C(O)=O" 48P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)CO)O)O" 48P SMILES "OpenEye OEToolkits" 1.9.2 "C1C(C(C(=CC1(C(=O)O)O)CO)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 48P "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid" 48P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,4R,5R)-3-(hydroxymethyl)-1,4,5-tris(oxidanyl)cyclohex-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 48P "Create component" 2013-12-17 EBI 48P "Create component" 2014-01-07 EBI 48P "Initial release" 2014-04-16 RCSB 48P "Modify descriptor" 2014-09-05 RCSB #