data_7D0 # _chem_comp.id 7D0 _chem_comp.name "(1~{R},2~{S},3~{S},4~{R},5~{S},6~{S})-5-[3,5-bis(fluoranyl)phenoxy]-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H16 F2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-07 _chem_comp.pdbx_modified_date 2016-11-04 _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 302.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7D0 _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 5M12 _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 7D0 CAN C1 C 0 1 Y N N 6.112 -13.725 -19.693 2.708 1.148 -0.871 CAN 7D0 1 7D0 CAP C2 C 0 1 Y N N 4.772 -13.823 -20.030 4.051 0.833 -0.758 CAP 7D0 2 7D0 FAE F1 F 0 1 N N N 4.134 -14.990 -19.799 4.948 1.395 -1.598 FAE 7D0 3 7D0 CAO C3 C 0 1 Y N N 4.101 -12.714 -20.572 4.475 -0.057 0.214 CAO 7D0 4 7D0 CAS C4 C 0 1 Y N N 4.773 -11.511 -20.781 3.556 -0.633 1.074 CAS 7D0 5 7D0 FAF F2 F 0 1 N N N 4.029 -10.409 -21.400 3.972 -1.501 2.023 FAF 7D0 6 7D0 CAR C5 C 0 1 Y N N 6.137 -11.406 -20.446 2.213 -0.320 0.965 CAR 7D0 7 7D0 CAM C6 C 0 1 Y N N 6.784 -12.503 -19.848 1.788 0.576 -0.005 CAM 7D0 8 7D0 OAL O1 O 0 1 N N N 8.110 -12.470 -19.519 0.468 0.884 -0.114 OAL 7D0 9 7D0 CAD C7 C 0 1 N N S 8.546 -12.510 -18.063 -0.437 0.167 0.726 CAD 7D0 10 7D0 CAH C8 C 0 1 N N S 8.663 -13.955 -17.654 -1.636 1.053 1.031 CAH 7D0 11 7D0 CAI C9 C 0 1 N N N 9.172 -14.870 -18.732 -2.061 2.026 -0.080 CAI 7D0 12 7D0 CAG C10 C 0 1 N N R 9.989 -14.635 -17.482 -2.953 0.852 0.300 CAG 7D0 13 7D0 CAQ C11 C 0 1 N N N 10.045 -15.829 -16.554 -4.213 1.204 1.094 CAQ 7D0 14 7D0 OAT O2 O 0 1 N N N 8.749 -16.534 -16.552 -5.367 0.967 0.285 OAT 7D0 15 7D0 CAA C12 C 0 1 N N S 11.272 -13.774 -17.564 -3.126 -0.315 -0.649 CAA 7D0 16 7D0 OAU O3 O 0 1 N N N 11.776 -13.374 -16.254 -3.877 -1.338 0.009 OAU 7D0 17 7D0 CAB C13 C 0 1 N N S 11.086 -12.503 -18.418 -1.805 -0.897 -1.106 CAB 7D0 18 7D0 OAJ O4 O 0 1 N N N 12.340 -11.723 -18.407 -2.051 -2.147 -1.753 OAJ 7D0 19 7D0 CAC C14 C 0 1 N N R 9.898 -11.721 -17.848 -0.836 -1.120 0.033 CAC 7D0 20 7D0 OAK O5 O 0 1 N N N 9.706 -10.425 -18.501 0.340 -1.750 -0.478 OAK 7D0 21 7D0 H1 H1 H 0 1 N N N 6.638 -14.587 -19.312 2.377 1.843 -1.629 H1 7D0 22 7D0 H2 H2 H 0 1 N N N 3.055 -12.794 -20.829 5.523 -0.302 0.300 H2 7D0 23 7D0 H3 H3 H 0 1 N N N 6.680 -10.494 -20.646 1.497 -0.770 1.636 H3 7D0 24 7D0 H4 H4 H 0 1 N N N 7.771 -12.028 -17.449 0.067 -0.077 1.662 H4 7D0 25 7D0 H5 H5 H 0 1 N N N 7.838 -14.348 -17.041 -1.688 1.430 2.052 H5 7D0 26 7D0 H6 H6 H 0 1 N N N 8.690 -15.845 -18.900 -2.385 3.023 0.221 H6 7D0 27 7D0 H7 H7 H 0 1 N N N 9.506 -14.455 -19.694 -1.531 1.970 -1.030 H7 7D0 28 7D0 H8 H8 H 0 1 N N N 10.833 -16.517 -16.895 -4.263 0.584 1.989 H8 7D0 29 7D0 H9 H9 H 0 1 N N N 10.274 -15.486 -15.534 -4.180 2.255 1.381 H9 7D0 30 7D0 H10 H10 H 0 1 N N N 8.795 -17.281 -15.967 -6.204 1.169 0.726 H10 7D0 31 7D0 H11 H11 H 0 1 N N N 12.042 -14.386 -18.056 -3.682 0.022 -1.524 H11 7D0 32 7D0 H12 H12 H 0 1 N N N 11.897 -14.145 -15.712 -4.032 -2.123 -0.534 H12 7D0 33 7D0 H13 H13 H 0 1 N N N 10.850 -12.804 -19.449 -1.352 -0.213 -1.824 H13 7D0 34 7D0 H14 H14 H 0 1 N N N 13.044 -12.249 -18.769 -1.258 -2.562 -2.122 H14 7D0 35 7D0 H15 H15 H 0 1 N N N 10.049 -11.578 -16.768 -1.298 -1.783 0.764 H15 7D0 36 7D0 H16 H16 H 0 1 N N N 8.961 -9.982 -18.113 0.171 -2.584 -0.938 H16 7D0 37 # 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 7D0 FAF CAS SING N N 1 7D0 CAS CAO DOUB Y N 2 7D0 CAS CAR SING Y N 3 7D0 CAO CAP SING Y N 4 7D0 CAR CAM DOUB Y N 5 7D0 CAP FAE SING N N 6 7D0 CAP CAN DOUB Y N 7 7D0 CAM CAN SING Y N 8 7D0 CAM OAL SING N N 9 7D0 OAL CAD SING N N 10 7D0 CAI CAH SING N N 11 7D0 CAI CAG SING N N 12 7D0 OAK CAC SING N N 13 7D0 CAB OAJ SING N N 14 7D0 CAB CAC SING N N 15 7D0 CAB CAA SING N N 16 7D0 CAD CAC SING N N 17 7D0 CAD CAH SING N N 18 7D0 CAH CAG SING N N 19 7D0 CAA CAG SING N N 20 7D0 CAA OAU SING N N 21 7D0 CAG CAQ SING N N 22 7D0 CAQ OAT SING N N 23 7D0 CAN H1 SING N N 24 7D0 CAO H2 SING N N 25 7D0 CAR H3 SING N N 26 7D0 CAD H4 SING N N 27 7D0 CAH H5 SING N N 28 7D0 CAI H6 SING N N 29 7D0 CAI H7 SING N N 30 7D0 CAQ H8 SING N N 31 7D0 CAQ H9 SING N N 32 7D0 OAT H10 SING N N 33 7D0 CAA H11 SING N N 34 7D0 OAU H12 SING N N 35 7D0 CAB H13 SING N N 36 7D0 OAJ H14 SING N N 37 7D0 CAC H15 SING N N 38 7D0 OAK H16 SING N N 39 # 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 7D0 InChI InChI 1.03 "InChI=1S/C14H16F2O5/c15-6-1-7(16)3-8(2-6)21-12-9-4-14(9,5-17)13(20)11(19)10(12)18/h1-3,9-13,17-20H,4-5H2/t9-,10-,11-,12+,13-,14+/m1/s1" 7D0 InChIKey InChI 1.03 OELVGHAKNLUBRS-HUXGKSLCSA-N 7D0 SMILES_CANONICAL CACTVS 3.385 "OC[C@@]12C[C@@H]1[C@H](Oc3cc(F)cc(F)c3)[C@H](O)[C@@H](O)[C@H]2O" 7D0 SMILES CACTVS 3.385 "OC[C]12C[CH]1[CH](Oc3cc(F)cc(F)c3)[CH](O)[CH](O)[CH]2O" 7D0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c(cc(cc1F)F)O[C@H]2[C@H]3C[C@]3([C@@H]([C@@H]([C@H]2O)O)O)CO" 7D0 SMILES "OpenEye OEToolkits" 2.0.6 "c1c(cc(cc1F)F)OC2C3CC3(C(C(C2O)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 7D0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{S},3~{S},4~{R},5~{S},6~{S})-5-[3,5-bis(fluoranyl)phenoxy]-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3,4-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7D0 "Create component" 2016-10-07 EBI 7D0 "Initial release" 2016-11-09 RCSB #