data_7D8 # _chem_comp.id 7D8 _chem_comp.name "(1~{R},2~{S},3~{S},4~{S},6~{R})-4-fluoranyl-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H13 F O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-08 _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 176.185 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7D8 _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 5M1I _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 7D8 OAJ O1 O 0 1 N N N -21.985 -13.956 -16.098 -0.540 -1.620 0.828 OAJ 7D8 1 7D8 CAA C1 C 0 1 N N S -22.612 -14.234 -17.358 -0.423 -0.823 -0.353 CAA 7D8 2 7D8 CAB C2 C 0 1 N N S -22.867 -12.850 -17.968 1.055 -0.563 -0.642 CAB 7D8 3 7D8 OAK O2 O 0 1 N N N -21.624 -12.149 -18.211 1.757 -1.806 -0.706 OAK 7D8 4 7D8 CAC C3 C 0 1 N N S -23.695 -11.995 -17.024 1.631 0.295 0.490 CAC 7D8 5 7D8 FAF F1 F 0 1 N N N -24.174 -10.862 -17.787 3.028 0.279 0.428 FAF 7D8 6 7D8 CAD C4 C 0 1 N N N -24.932 -12.625 -16.336 1.125 1.728 0.321 CAD 7D8 7 7D8 CAG C5 C 0 1 N N R -25.043 -14.139 -16.609 -0.400 1.742 0.244 CAG 7D8 8 7D8 CAI C6 C 0 1 N N N -25.051 -14.730 -18.003 -1.006 1.615 -1.162 CAI 7D8 9 7D8 CAH C7 C 0 1 N N R -23.852 -14.946 -17.069 -1.165 0.488 -0.149 CAH 7D8 10 7D8 CAL C8 C 0 1 N N N -23.660 -16.373 -16.513 -2.553 0.345 0.478 CAL 7D8 11 7D8 OAM O3 O 0 1 N N N -24.979 -16.968 -16.277 -3.158 -0.867 0.025 OAM 7D8 12 7D8 H1 H1 H 0 1 N N N -21.793 -14.773 -15.653 -0.091 -2.474 0.772 H1 7D8 13 7D8 H2 H2 H 0 1 N N N -21.957 -14.824 -18.016 -0.864 -1.359 -1.194 H2 7D8 14 7D8 H3 H3 H 0 1 N N N -23.417 -12.975 -18.912 1.155 -0.034 -1.590 H3 7D8 15 7D8 H4 H4 H 0 1 N N N -21.809 -11.297 -18.588 2.703 -1.715 -0.887 H4 7D8 16 7D8 H5 H5 H 0 1 N N N -23.028 -11.629 -16.230 1.300 -0.098 1.452 H5 7D8 17 7D8 H6 H6 H 0 1 N N N -24.853 -12.466 -15.250 1.450 2.329 1.170 H6 7D8 18 7D8 H7 H7 H 0 1 N N N -25.838 -12.130 -16.714 1.535 2.149 -0.597 H7 7D8 19 7D8 H8 H8 H 0 1 N N N -25.693 -14.667 -15.896 -0.896 2.417 0.941 H8 7D8 20 7D8 H9 H9 H 0 1 N N N -24.955 -14.074 -18.881 -1.885 2.217 -1.388 H9 7D8 21 7D8 H10 H10 H 0 1 N N N -25.721 -15.568 -18.243 -0.320 1.451 -1.993 H10 7D8 22 7D8 H11 H11 H 0 1 N N N -23.104 -16.982 -17.241 -2.460 0.321 1.564 H11 7D8 23 7D8 H12 H12 H 0 1 N N N -23.099 -16.329 -15.568 -3.174 1.192 0.185 H12 7D8 24 7D8 H13 H13 H 0 1 N N N -24.873 -17.848 -15.934 -4.042 -1.024 0.384 H13 7D8 25 # 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 7D8 OAK CAB SING N N 1 7D8 CAI CAH SING N N 2 7D8 CAI CAG SING N N 3 7D8 CAB CAA SING N N 4 7D8 CAB CAC SING N N 5 7D8 FAF CAC SING N N 6 7D8 CAA CAH SING N N 7 7D8 CAA OAJ SING N N 8 7D8 CAH CAG SING N N 9 7D8 CAH CAL SING N N 10 7D8 CAC CAD SING N N 11 7D8 CAG CAD SING N N 12 7D8 CAL OAM SING N N 13 7D8 OAJ H1 SING N N 14 7D8 CAA H2 SING N N 15 7D8 CAB H3 SING N N 16 7D8 OAK H4 SING N N 17 7D8 CAC H5 SING N N 18 7D8 CAD H6 SING N N 19 7D8 CAD H7 SING N N 20 7D8 CAG H8 SING N N 21 7D8 CAI H9 SING N N 22 7D8 CAI H10 SING N N 23 7D8 CAL H11 SING N N 24 7D8 CAL H12 SING N N 25 7D8 OAM H13 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 7D8 InChI InChI 1.03 "InChI=1S/C8H13FO3/c9-5-1-4-2-8(4,3-10)7(12)6(5)11/h4-7,10-12H,1-3H2/t4-,5-,6+,7+,8-/m0/s1" 7D8 InChIKey InChI 1.03 QSRAFSPBHBMPLO-TXXZRHAASA-N 7D8 SMILES_CANONICAL CACTVS 3.385 "OC[C@@]12C[C@@H]1C[C@H](F)[C@@H](O)[C@H]2O" 7D8 SMILES CACTVS 3.385 "OC[C]12C[CH]1C[CH](F)[CH](O)[CH]2O" 7D8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1[C@H]2C[C@]2([C@@H]([C@@H]([C@H]1F)O)O)CO" 7D8 SMILES "OpenEye OEToolkits" 2.0.6 "C1C2CC2(C(C(C1F)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 7D8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{S},3~{S},4~{S},6~{R})-4-fluoranyl-1-(hydroxymethyl)bicyclo[4.1.0]heptane-2,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7D8 "Create component" 2016-10-08 EBI 7D8 "Initial release" 2016-11-09 RCSB #