data_NDY # _chem_comp.id NDY _chem_comp.name "(1R,4R,5R)-1,4,5-trihydroxy-3-[(1R)-1-hydroxy-2-phenyl]ethylcyclohex-2-ene-1-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H18 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 294.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NDY _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 4CIY _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 NDY CAK CAK C 0 1 Y N N -13.460 -29.367 7.973 -4.023 0.979 -0.204 CAK NDY 1 NDY CAI CAI C 0 1 Y N N -12.148 -29.862 7.779 -5.369 0.796 0.054 CAI NDY 2 NDY CAH CAH C 0 1 Y N N -11.605 -29.981 6.499 -5.905 -0.478 0.057 CAH NDY 3 NDY CAJ CAJ C 0 1 Y N N -12.409 -29.592 5.424 -5.096 -1.569 -0.199 CAJ NDY 4 NDY CAL CAL C 0 1 Y N N -13.726 -29.099 5.615 -3.751 -1.386 -0.458 CAL NDY 5 NDY CAQ CAQ C 0 1 Y N N -14.297 -28.975 6.897 -3.214 -0.113 -0.460 CAQ NDY 6 NDY CAM CAM C 0 1 N N N -15.664 -28.476 7.006 -1.747 0.086 -0.742 CAM NDY 7 NDY CAR CAR C 0 1 N N R -16.340 -28.667 8.397 -0.964 0.037 0.572 CAR NDY 8 NDY OAC OAC O 0 1 N N N -15.970 -27.507 9.106 -1.090 -1.263 1.153 OAC NDY 9 NDY CAP CAP C 0 1 N N N -17.785 -28.832 8.494 0.490 0.327 0.301 CAP NDY 10 NDY CAG CAG C 0 1 N N N -18.592 -28.794 7.360 1.343 -0.632 0.475 CAG NDY 11 NDY CAU CAU C 0 1 N N R -20.019 -29.035 7.329 2.821 -0.492 0.256 CAU NDY 12 NDY CAO CAO C 0 1 N N N -20.262 -29.885 6.155 3.336 -1.712 -0.463 CAO NDY 13 NDY OAB OAB O 0 1 N N N -20.476 -31.121 6.266 3.672 -2.810 0.233 OAB NDY 14 NDY OAA OAA O 0 1 N N N -20.240 -29.349 5.039 3.448 -1.703 -1.666 OAA NDY 15 NDY OAF OAF O 0 1 N N N -20.732 -27.767 7.191 3.478 -0.374 1.519 OAF NDY 16 NDY CAN CAN C 0 1 N N N -20.565 -29.703 8.605 3.114 0.753 -0.584 CAN NDY 17 NDY CAS CAS C 0 1 N N R -19.967 -29.036 9.812 2.361 1.940 0.029 CAS NDY 18 NDY OAD OAD O 0 1 N N N -20.409 -29.710 11.074 2.745 3.147 -0.633 OAD NDY 19 NDY CAT CAT C 0 1 N N R -18.396 -29.075 9.781 0.859 1.706 -0.160 CAT NDY 20 NDY OAE OAE O 0 1 N N N -18.097 -28.070 10.767 0.131 2.671 0.603 OAE NDY 21 NDY HAK HAK H 0 1 N N N -13.839 -29.284 8.981 -3.605 1.974 -0.211 HAK NDY 22 NDY HAI HAI H 0 1 N N N -11.558 -30.152 8.636 -6.001 1.649 0.255 HAI NDY 23 NDY HAH HAH H 0 1 N N N -10.605 -30.358 6.345 -6.956 -0.621 0.260 HAH NDY 24 NDY HAJ HAJ H 0 1 N N N -12.017 -29.669 4.420 -5.515 -2.565 -0.196 HAJ NDY 25 NDY HAL HAL H 0 1 N N N -14.308 -28.810 4.752 -3.119 -2.239 -0.657 HAL NDY 26 NDY HAM1 HAM1 H 0 0 N N N -15.651 -27.399 6.781 -1.394 -0.703 -1.405 HAM1 NDY 27 NDY HAM2 HAM2 H 0 0 N N N -16.276 -29.000 6.257 -1.597 1.056 -1.218 HAM2 NDY 28 NDY HAR HAR H 0 1 N N N -15.863 -29.539 8.869 -1.361 0.783 1.260 HAR NDY 29 NDY HAC HAC H 0 1 N N N -16.343 -27.537 9.979 -0.756 -1.977 0.594 HAC NDY 30 NDY HAG HAG H 0 1 N N N -18.111 -28.564 6.421 0.967 -1.591 0.799 HAG NDY 31 NDY HAT HAT H 0 1 N N N -18.078 -30.060 10.155 0.603 1.816 -1.214 HAT NDY 32 NDY HAF HAF H 0 1 N N N -20.962 -27.630 6.280 3.346 -1.132 2.104 HAF NDY 33 NDY HAN1 HAN1 H 0 0 N N N -21.660 -29.600 8.633 4.185 0.956 -0.578 HAN1 NDY 34 NDY HAN2 HAN2 H 0 0 N N N -20.297 -30.770 8.604 2.774 0.593 -1.607 HAN2 NDY 35 NDY HAB HAB H 0 1 N N N -20.601 -31.500 5.404 3.998 -3.567 -0.271 HAB NDY 36 NDY HAS HAS H 0 1 N N N -20.284 -27.983 9.835 2.596 2.014 1.091 HAS NDY 37 NDY HAD HAD H 0 1 N N N -20.019 -29.272 11.821 3.689 3.346 -0.570 HAD NDY 38 NDY HAE HAE H 0 1 N N N -18.528 -28.290 11.585 -0.829 2.572 0.550 HAE NDY 39 # 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 NDY CAK CAI SING Y N 1 NDY CAK CAQ DOUB Y N 2 NDY CAI CAH DOUB Y N 3 NDY CAH CAJ SING Y N 4 NDY CAJ CAL DOUB Y N 5 NDY CAL CAQ SING Y N 6 NDY CAQ CAM SING N N 7 NDY CAM CAR SING N N 8 NDY CAR OAC SING N N 9 NDY CAR CAP SING N N 10 NDY CAP CAG DOUB N N 11 NDY CAP CAT SING N N 12 NDY CAG CAU SING N N 13 NDY CAU CAO SING N N 14 NDY CAU OAF SING N N 15 NDY CAU CAN SING N N 16 NDY CAO OAB SING N N 17 NDY CAO OAA DOUB N N 18 NDY CAN CAS SING N N 19 NDY CAS OAD SING N N 20 NDY CAS CAT SING N N 21 NDY CAT OAE SING N N 22 NDY CAK HAK SING N N 23 NDY CAI HAI SING N N 24 NDY CAH HAH SING N N 25 NDY CAJ HAJ SING N N 26 NDY CAL HAL SING N N 27 NDY CAM HAM1 SING N N 28 NDY CAM HAM2 SING N N 29 NDY CAR HAR SING N N 30 NDY OAC HAC SING N N 31 NDY CAG HAG SING N N 32 NDY CAT HAT SING N N 33 NDY OAF HAF SING N N 34 NDY CAN HAN1 SING N N 35 NDY CAN HAN2 SING N N 36 NDY OAB HAB SING N N 37 NDY CAS HAS SING N N 38 NDY OAD HAD SING N N 39 NDY OAE HAE SING N N 40 # 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 NDY SMILES ACDLabs 12.01 "O=C(O)C2(O)C=C(C(O)Cc1ccccc1)C(O)C(O)C2" NDY InChI InChI 1.03 "InChI=1S/C15H18O6/c16-11(6-9-4-2-1-3-5-9)10-7-15(21,14(19)20)8-12(17)13(10)18/h1-5,7,11-13,16-18,21H,6,8H2,(H,19,20)/t11-,12-,13-,15+/m1/s1" NDY InChIKey InChI 1.03 TUXIFONUTATTJM-BHPKHCPMSA-N NDY SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1C[C@@](O)(C=C([C@H](O)Cc2ccccc2)[C@H]1O)C(O)=O" NDY SMILES CACTVS 3.385 "O[CH]1C[C](O)(C=C([CH](O)Cc2ccccc2)[CH]1O)C(O)=O" NDY SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)C[C@H](C2=C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O" NDY SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)CC(C2=CC(CC(C2O)O)(C(=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 NDY "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,4R,5R)-1,4,5-trihydroxy-3-[(1R)-1-hydroxy-2-phenylethyl]cyclohex-2-ene-1-carboxylic acid" NDY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,4R,5R)-1,4,5-tris(oxidanyl)-3-[(1R)-1-oxidanyl-2-phenyl-ethyl]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 NDY "Create component" 2013-12-17 EBI NDY "Modify name" 2014-01-10 EBI NDY "Initial release" 2014-04-16 RCSB NDY "Modify descriptor" 2014-09-05 RCSB #