data_ND3 # _chem_comp.id ND3 _chem_comp.name "2,2-dimethyl-3-dehydroquinic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 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 2015-03-20 _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 218.204 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ND3 _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 4CKY _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 ND3 OAC OAC O 0 1 N N N -25.558 -0.290 11.255 2.533 -1.330 0.968 OAC ND3 1 ND3 CAJ CAJ C 0 1 N N N -25.646 -1.522 11.359 2.279 -0.597 0.042 CAJ ND3 2 ND3 OAE OAE O 0 1 N N N -26.682 -2.217 11.169 3.274 -0.041 -0.667 OAE ND3 3 ND3 CAO CAO C 0 1 N N R -24.381 -2.309 11.776 0.844 -0.312 -0.321 CAO ND3 4 ND3 OAH OAH O 0 1 N N N -24.529 -3.695 11.289 0.732 -0.160 -1.738 OAH ND3 5 ND3 CAI CAI C 0 1 N N N -23.120 -1.681 11.188 -0.039 -1.473 0.139 CAI ND3 6 ND3 CAL CAL C 0 1 N N R -21.877 -2.480 11.586 -1.484 -1.232 -0.304 CAL ND3 7 ND3 OAF OAF O 0 1 N N N -20.664 -1.813 11.079 -2.286 -2.359 0.056 OAF ND3 8 ND3 CAM CAM C 0 1 N N S -21.762 -2.621 13.083 -2.026 0.023 0.387 CAM ND3 9 ND3 OAG OAG O 0 1 N N N -20.633 -3.506 13.337 -3.326 0.327 -0.122 OAG ND3 10 ND3 CAK CAK C 0 1 N N N -23.020 -3.059 13.657 -1.087 1.173 0.100 CAK ND3 11 ND3 OAD OAD O 0 1 N N N -23.012 -3.949 14.526 -1.504 2.221 -0.333 OAD ND3 12 ND3 CAN CAN C 0 1 N N N -24.245 -2.365 13.342 0.389 0.979 0.369 CAN ND3 13 ND3 CAB CAB C 0 1 N N N -24.198 -0.924 13.988 0.626 0.867 1.876 CAB ND3 14 ND3 CAA CAA C 0 1 N N N -25.498 -3.108 13.914 1.175 2.166 -0.192 CAA ND3 15 ND3 HAE HAE H 0 1 N N N -27.405 -1.649 10.929 4.177 -0.257 -0.399 HAE ND3 16 ND3 HAH HAH H 0 1 N N N -23.763 -4.200 11.533 1.003 -0.940 -2.240 HAH ND3 17 ND3 HAI1 HAI1 H 0 0 N N N -23.203 -1.666 10.091 0.325 -2.401 -0.301 HAI1 ND3 18 ND3 HAI2 HAI2 H 0 0 N N N -23.022 -0.651 11.563 -0.002 -1.548 1.226 HAI2 ND3 19 ND3 HAL HAL H 0 1 N N N -21.951 -3.483 11.141 -1.514 -1.095 -1.385 HAL ND3 20 ND3 HAF HAF H 0 1 N N N -19.898 -2.315 11.330 -3.216 -2.276 -0.195 HAF ND3 21 ND3 HAM HAM H 0 1 N N N -21.521 -1.629 13.493 -2.084 -0.147 1.462 HAM ND3 22 ND3 HAG HAG H 0 1 N N N -20.896 -4.189 13.942 -3.730 1.112 0.273 HAG ND3 23 ND3 HAB1 HAB1 H 0 0 N N N -24.103 -1.014 15.080 1.692 0.741 2.068 HAB1 ND3 24 ND3 HAB2 HAB2 H 0 0 N N N -23.334 -0.372 13.589 0.273 1.773 2.368 HAB2 ND3 25 ND3 HAB3 HAB3 H 0 0 N N N -25.124 -0.383 13.744 0.083 0.006 2.266 HAB3 ND3 26 ND3 HAA1 HAA1 H 0 0 N N N -25.425 -3.160 15.010 0.996 2.246 -1.264 HAA1 ND3 27 ND3 HAA2 HAA2 H 0 0 N N N -26.409 -2.560 13.632 0.850 3.082 0.301 HAA2 ND3 28 ND3 HAA3 HAA3 H 0 0 N N N -25.540 -4.127 13.501 2.239 2.015 -0.012 HAA3 ND3 29 # 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 ND3 OAC CAJ DOUB N N 1 ND3 CAJ OAE SING N N 2 ND3 CAJ CAO SING N N 3 ND3 CAO OAH SING N N 4 ND3 CAO CAI SING N N 5 ND3 CAO CAN SING N N 6 ND3 CAI CAL SING N N 7 ND3 CAL OAF SING N N 8 ND3 CAL CAM SING N N 9 ND3 CAM OAG SING N N 10 ND3 CAM CAK SING N N 11 ND3 CAK OAD DOUB N N 12 ND3 CAK CAN SING N N 13 ND3 CAN CAB SING N N 14 ND3 CAN CAA SING N N 15 ND3 OAE HAE SING N N 16 ND3 OAH HAH SING N N 17 ND3 CAI HAI1 SING N N 18 ND3 CAI HAI2 SING N N 19 ND3 CAL HAL SING N N 20 ND3 OAF HAF SING N N 21 ND3 CAM HAM SING N N 22 ND3 OAG HAG SING N N 23 ND3 CAB HAB1 SING N N 24 ND3 CAB HAB2 SING N N 25 ND3 CAB HAB3 SING N N 26 ND3 CAA HAA1 SING N N 27 ND3 CAA HAA2 SING N N 28 ND3 CAA HAA3 SING N N 29 # 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 ND3 SMILES ACDLabs 12.01 "O=C1C(C(O)(C(=O)O)CC(O)C1O)(C)C" ND3 InChI InChI 1.03 "InChI=1S/C9H14O6/c1-8(2)6(12)5(11)4(10)3-9(8,15)7(13)14/h4-5,10-11,15H,3H2,1-2H3,(H,13,14)/t4-,5+,9+/m1/s1" ND3 InChIKey InChI 1.03 FWOMLGVRVSLROK-YZNMAWMESA-N ND3 SMILES_CANONICAL CACTVS 3.385 "CC1(C)C(=O)[C@@H](O)[C@H](O)C[C@]1(O)C(O)=O" ND3 SMILES CACTVS 3.385 "CC1(C)C(=O)[CH](O)[CH](O)C[C]1(O)C(O)=O" ND3 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1(C(=O)[C@H]([C@@H](C[C@@]1(C(=O)O)O)O)O)C" ND3 SMILES "OpenEye OEToolkits" 1.9.2 "CC1(C(=O)C(C(CC1(C(=O)O)O)O)O)C" # 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 ND3 "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,4S,5R)-1,4,5-trihydroxy-2,2-dimethyl-3-oxocyclohexanecarboxylic acid" ND3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1R,4S,5R)-2,2-dimethyl-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 ND3 "Create component" 2014-01-10 EBI ND3 "Modify name" 2014-01-13 EBI ND3 "Modify descriptor" 2014-09-05 RCSB ND3 "Initial release" 2015-03-25 RCSB #