data_FDK # _chem_comp.id FDK _chem_comp.name "(1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H12 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-21 _chem_comp.pdbx_modified_date 2018-08-17 _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 176.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FDK _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 6GVD _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 FDK OAC O1 O 0 1 N N N -11.663 -13.165 16.046 0.232 -2.152 -0.770 OAC FDK 1 FDK CAJ C1 C 0 1 N N S -11.135 -13.653 17.312 0.270 -1.266 0.351 CAJ FDK 2 FDK CAL C2 C 0 1 N N S -10.989 -12.423 18.261 -1.122 -0.672 0.576 CAL FDK 3 FDK OAE O2 O 0 1 N N N -12.201 -11.656 18.276 -2.096 -1.718 0.574 OAE FDK 4 FDK CAK C3 C 0 1 N N S -9.786 -11.628 17.813 -1.419 0.312 -0.562 CAK FDK 5 FDK OAD O3 O 0 1 N N N -9.695 -10.325 18.481 -2.774 0.757 -0.471 OAD FDK 6 FDK CAI C4 C 0 1 N N S -8.511 -12.446 17.955 -0.474 1.508 -0.428 CAI FDK 7 FDK OAB O4 O 0 1 N N N -8.059 -12.486 19.366 -0.854 2.285 0.710 OAB FDK 8 FDK CAF C5 C 0 1 N N N -8.680 -13.800 17.403 0.939 1.033 -0.256 CAF FDK 9 FDK CAH C6 C 0 1 N N N -9.922 -14.373 17.103 1.263 -0.172 0.087 CAH FDK 10 FDK CAG C7 C 0 1 N N N -10.015 -15.681 16.490 2.727 -0.497 0.231 CAG FDK 11 FDK OAA O5 O 0 1 N N N -8.729 -16.352 16.254 3.504 0.667 -0.060 OAA FDK 12 FDK H1 H1 H 0 1 N N N -12.470 -12.688 16.202 1.082 -2.567 -0.972 H1 FDK 13 FDK H2 H2 H 0 1 N N N -11.877 -14.327 17.764 0.574 -1.821 1.239 H2 FDK 14 FDK H3 H3 H 0 1 N N N -10.791 -12.806 19.273 -1.147 -0.150 1.532 H3 FDK 15 FDK H4 H4 H 0 1 N N N -12.098 -10.911 18.857 -1.958 -2.385 1.260 H4 FDK 16 FDK H5 H5 H 0 1 N N N -9.917 -11.435 16.738 -1.255 -0.178 -1.522 H5 FDK 17 FDK H6 H6 H 0 1 N N N -10.511 -9.852 18.366 -3.025 1.395 -1.153 H6 FDK 18 FDK H7 H7 H 0 1 N N N -7.731 -11.938 17.368 -0.540 2.123 -1.325 H7 FDK 19 FDK H8 H8 H 0 1 N N N -7.960 -11.599 19.692 -0.298 3.062 0.858 H8 FDK 20 FDK H9 H9 H 0 1 N N N -7.792 -14.387 17.218 1.735 1.742 -0.430 H9 FDK 21 FDK H10 H10 H 0 1 N N N -10.523 -15.568 15.521 2.929 -0.822 1.251 H10 FDK 22 FDK H11 H11 H 0 1 N N N -10.619 -16.323 17.148 2.993 -1.294 -0.464 H11 FDK 23 FDK H12 H12 H 0 1 N N N -8.882 -17.199 15.852 4.458 0.531 0.012 H12 FDK 24 # 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 FDK OAC CAJ SING N N 1 FDK OAA CAG SING N N 2 FDK CAG CAH SING N N 3 FDK CAH CAJ SING N N 4 FDK CAH CAF DOUB N N 5 FDK CAJ CAL SING N N 6 FDK CAF CAI SING N N 7 FDK CAK CAI SING N N 8 FDK CAK CAL SING N N 9 FDK CAK OAD SING N N 10 FDK CAI OAB SING N N 11 FDK CAL OAE SING N N 12 FDK OAC H1 SING N N 13 FDK CAJ H2 SING N N 14 FDK CAL H3 SING N N 15 FDK OAE H4 SING N N 16 FDK CAK H5 SING N N 17 FDK OAD H6 SING N N 18 FDK CAI H7 SING N N 19 FDK OAB H8 SING N N 20 FDK CAF H9 SING N N 21 FDK CAG H10 SING N N 22 FDK CAG H11 SING N N 23 FDK OAA H12 SING N N 24 # 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 FDK InChI InChI 1.03 "InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5-,6-,7-/m0/s1" FDK InChIKey InChI 1.03 PJPGMULJEYSZBS-AXMZGBSTSA-N FDK SMILES_CANONICAL CACTVS 3.385 "OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@H]1O" FDK SMILES CACTVS 3.385 "OCC1=C[CH](O)[CH](O)[CH](O)[CH]1O" FDK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1=C([C@@H]([C@@H]([C@H]([C@H]1O)O)O)O)CO" FDK SMILES "OpenEye OEToolkits" 2.0.6 "C1=C(C(C(C(C1O)O)O)O)CO" # 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 FDK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{S},2~{S},3~{S},4~{S})-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FDK "Create component" 2018-06-21 RCSB FDK "Initial release" 2018-08-22 RCSB #