data_V3M # _chem_comp.id V3M _chem_comp.name 2-deoxy-2-fluoro-alpha-D-arabinofuranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H9 F O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-20 _chem_comp.pdbx_modified_date 2020-07-17 _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 152.121 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V3M _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 1S2D _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 V3M O1 O1 O 0 1 N Y N -1.536 -6.876 -18.073 -1.575 2.131 0.463 O1 V3M 1 V3M O5 O5 O 0 1 N N N -1.305 -10.567 -21.699 3.180 0.520 -0.275 O5 V3M 2 V3M C5 C5 C 0 1 N N N -1.752 -9.229 -21.970 2.040 -0.216 -0.725 C5 V3M 3 V3M C4 C4 C 0 1 N N R -2.557 -8.695 -20.799 1.017 -0.315 0.407 C4 V3M 4 V3M O4 O4 O 0 1 N N N -1.843 -8.509 -19.565 0.478 0.986 0.695 O4 V3M 5 V3M C1 C1 C 0 1 N N S -1.413 -7.148 -19.418 -0.722 1.130 -0.095 C1 V3M 6 V3M C2 C2 C 0 1 N N S -2.408 -6.319 -20.208 -1.386 -0.268 -0.001 C2 V3M 7 V3M F2 F2 F 0 1 N N N -1.735 -5.437 -21.051 -2.218 -0.501 -1.101 F2 V3M 8 V3M C3 C3 C 0 1 N N R -3.158 -7.355 -21.027 -0.159 -1.212 -0.026 C3 V3M 9 V3M O3 O3 O 0 1 N N N -4.322 -7.394 -20.560 -0.336 -2.286 0.899 O3 V3M 10 V3M HO5 HO5 H 0 1 N Y N -0.803 -10.890 -22.438 3.871 0.622 -0.943 HO5 V3M 11 V3M H51 H51 H 0 1 N N N -0.879 -8.581 -22.135 1.592 0.294 -1.577 H51 V3M 12 V3M H52 H52 H 0 1 N N N -2.382 -9.233 -22.872 2.350 -1.218 -1.024 H52 V3M 13 V3M H4 H4 H 0 1 N N N -3.379 -9.403 -20.618 1.489 -0.728 1.299 H4 V3M 14 V3M H1 H1 H 0 1 N N N -0.391 -6.995 -19.795 -0.475 1.371 -1.129 H1 V3M 15 V3M H2 H2 H 0 1 N N N -3.098 -5.799 -19.527 -1.939 -0.373 0.933 H2 V3M 16 V3M H3 H3 H 0 1 N N N -3.109 -7.093 -22.094 0.005 -1.597 -1.032 H3 V3M 17 V3M HO3 HO3 H 0 1 N Y N -4.743 -6.552 -20.687 -1.063 -2.883 0.675 HO3 V3M 18 V3M HO1 HO1 H 0 1 N Y N -1.265 -5.981 -17.904 -1.180 3.013 0.492 HO1 V3M 19 # # 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 V3M O1 C1 SING N N 1 V3M O5 C5 SING N N 2 V3M C5 C4 SING N N 3 V3M C4 C3 SING N N 4 V3M C4 O4 SING N N 5 V3M O4 C1 SING N N 6 V3M C1 C2 SING N N 7 V3M C2 C3 SING N N 8 V3M C2 F2 SING N N 9 V3M C3 O3 SING N N 10 V3M O5 HO5 SING N N 11 V3M C5 H51 SING N N 12 V3M C5 H52 SING N N 13 V3M C4 H4 SING N N 14 V3M C1 H1 SING N N 15 V3M C2 H2 SING N N 16 V3M C3 H3 SING N N 17 V3M O3 HO3 SING N N 18 V3M O1 HO1 SING N N 19 # # 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 V3M SMILES ACDLabs 12.01 "OC1OC(CO)C(C1F)O" V3M InChI InChI 1.03 "InChI=1S/C5H9FO4/c6-3-4(8)2(1-7)10-5(3)9/h2-5,7-9H,1H2/t2-,3+,4-,5+/m1/s1" V3M InChIKey InChI 1.03 RTUWTJAKZMHWBQ-LECHCGJUSA-N V3M SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H](O)[C@@H](F)[C@@H]1O" V3M SMILES CACTVS 3.385 "OC[CH]1O[CH](O)[CH](F)[CH]1O" V3M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C([C@@H]1[C@H]([C@@H]([C@H](O1)O)F)O)O" V3M SMILES "OpenEye OEToolkits" 2.0.7 "C(C1C(C(C(O1)O)F)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 V3M "SYSTEMATIC NAME" ACDLabs 12.01 2-deoxy-2-fluoro-alpha-D-arabinofuranose V3M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S},3~{S},4~{R},5~{R})-3-fluoranyl-5-(hydroxymethyl)oxolane-2,4-diol" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support V3M "CARBOHYDRATE ISOMER" D PDB ? V3M "CARBOHYDRATE RING" furanose PDB ? V3M "CARBOHYDRATE ANOMER" alpha PDB ? V3M "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site V3M "Create component" 2020-06-20 RCSB V3M "Initial release" 2020-07-01 RCSB ##