data_RF5 # _chem_comp.id RF5 _chem_comp.name 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-arabinofuranose _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C5 H10 F O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;Inhibitor arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form; 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-arabinose; 2-deoxy-2-fluoro-5-O-phosphono-D-arabinose; 2-deoxy-2-fluoro-5-O-phosphono-arabinose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-30 _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 232.101 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RF5 _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 3DZF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 RF5 "Inhibitor arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form" PDB ? 2 RF5 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-arabinose PDB ? 3 RF5 2-deoxy-2-fluoro-5-O-phosphono-D-arabinose PDB ? 4 RF5 2-deoxy-2-fluoro-5-O-phosphono-arabinose PDB ? # # 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 RF5 P P P 0 1 N N N 4.513 -0.706 -5.942 -3.047 -0.010 -0.028 P RF5 1 RF5 C1 C1 C 0 1 N N S 2.449 -2.567 -1.383 2.695 -1.235 -0.211 C1 RF5 2 RF5 O1 O1 O 0 1 N Y N 1.559 -3.720 -1.061 3.010 -2.037 0.929 O1 RF5 3 RF5 C2 C2 C 0 1 N N S 2.309 -1.177 -0.804 3.275 0.182 -0.031 C2 RF5 4 RF5 F2 F2 F 0 1 N N N 3.173 -1.156 0.245 4.112 0.508 -1.103 F2 RF5 5 RF5 C3 C3 C 0 1 N N R 2.660 -0.241 -1.927 2.030 1.102 -0.015 C3 RF5 6 RF5 O3 O3 O 0 1 N N N 1.893 0.923 -1.700 2.161 2.121 0.978 O3 RF5 7 RF5 C4 C4 C 0 1 N N R 2.074 -1.061 -3.055 0.898 0.110 0.357 C4 RF5 8 RF5 O4 O4 O 0 1 N N N 2.653 -2.338 -2.743 1.270 -1.101 -0.336 O4 RF5 9 RF5 C5 C5 C 0 1 N N N 2.435 -0.587 -4.449 -0.454 0.623 -0.143 C5 RF5 10 RF5 O5 O5 O 0 1 N N N 3.884 -0.640 -4.506 -1.492 -0.247 0.313 O5 RF5 11 RF5 OP1 OP1 O 0 1 N N N 3.897 0.439 -6.738 -3.445 1.350 0.401 OP1 RF5 12 RF5 OP2 OP2 O 0 1 N N N 4.081 -2.091 -6.378 -3.279 -0.160 -1.614 OP2 RF5 13 RF5 OP3 OP3 O 0 1 N N N 5.950 -0.402 -5.639 -3.940 -1.101 0.750 OP3 RF5 14 RF5 H1 H1 H 0 1 N N N 3.432 -2.894 -1.013 3.107 -1.692 -1.111 H1 RF5 15 RF5 HO1 HO1 H 0 1 N Y N 1.476 -3.803 -0.118 2.673 -2.942 0.878 HO1 RF5 16 RF5 H2 H2 H 0 1 N N N 1.269 -1.009 -0.487 3.817 0.255 0.912 H2 RF5 17 RF5 H3 H3 H 0 1 N N N 3.742 -0.071 -2.031 1.857 1.539 -0.998 H3 RF5 18 RF5 HO3 HO3 H 0 1 N Y N 2.072 1.559 -2.383 2.913 2.713 0.836 HO3 RF5 19 RF5 H4 H4 H 0 1 N N N 0.979 -1.097 -2.952 0.872 -0.056 1.434 H4 RF5 20 RF5 H51 H5 H 0 1 N N N 1.995 -1.250 -5.208 -0.627 1.628 0.244 H51 RF5 21 RF5 H52 H5A H 0 1 N N N 2.080 0.442 -4.611 -0.453 0.649 -1.232 H52 RF5 22 RF5 HOP2 HOP2 H 0 0 N N N 3.473 -2.020 -7.104 -3.039 -1.029 -1.966 HOP2 RF5 23 RF5 HOP3 HOP3 H 0 0 N N N 6.180 0.443 -6.007 -4.890 -1.018 0.591 HOP3 RF5 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 RF5 OP1 P DOUB N N 1 RF5 OP2 P SING N N 2 RF5 P OP3 SING N N 3 RF5 P O5 SING N N 4 RF5 O4 C1 SING N N 5 RF5 C1 O1 SING N N 6 RF5 C1 C2 SING N N 7 RF5 C1 H1 SING N N 8 RF5 O1 HO1 SING N N 9 RF5 C3 C2 SING N N 10 RF5 C2 F2 SING N N 11 RF5 C2 H2 SING N N 12 RF5 C4 C3 SING N N 13 RF5 C3 O3 SING N N 14 RF5 C3 H3 SING N N 15 RF5 O3 HO3 SING N N 16 RF5 C5 C4 SING N N 17 RF5 C4 O4 SING N N 18 RF5 C4 H4 SING N N 19 RF5 O5 C5 SING N N 20 RF5 C5 H51 SING N N 21 RF5 C5 H52 SING N N 22 RF5 OP2 HOP2 SING N N 23 RF5 OP3 HOP3 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 RF5 SMILES ACDLabs 12.01 "FC1C(O)C(OC1O)COP(=O)(O)O" RF5 InChI InChI 1.03 "InChI=1S/C5H10FO7P/c6-3-4(7)2(13-5(3)8)1-12-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/t2-,3+,4-,5+/m1/s1" RF5 InChIKey InChI 1.03 NOTDWSJIOCLYHZ-LECHCGJUSA-N RF5 SMILES_CANONICAL CACTVS 3.370 "O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1F" RF5 SMILES CACTVS 3.370 "O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1F" RF5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C([C@@H]1[C@H]([C@@H]([C@H](O1)O)F)O)OP(=O)(O)O" RF5 SMILES "OpenEye OEToolkits" 1.7.6 "C(C1C(C(C(O1)O)F)O)OP(=O)(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 RF5 "SYSTEMATIC NAME" ACDLabs 12.01 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-arabinofuranose RF5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3R,4S,5S)-4-fluoranyl-3,5-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate" RF5 "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 a-D-Araf2fluoro5PO3 # # 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 RF5 "CARBOHYDRATE ISOMER" D PDB ? RF5 "CARBOHYDRATE RING" furanose PDB ? RF5 "CARBOHYDRATE ANOMER" alpha PDB ? RF5 "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 RF5 "Create component" 2008-07-30 RCSB RF5 "Modify descriptor" 2011-06-04 RCSB RF5 "Other modification" 2013-01-08 RCSB RF5 "Other modification" 2020-07-03 RCSB RF5 "Modify synonyms" 2020-07-17 RCSB RF5 "Modify linking type" 2020-07-17 RCSB RF5 "Modify atom id" 2020-07-17 RCSB RF5 "Modify component atom id" 2020-07-17 RCSB RF5 "Modify leaving atom flag" 2020-07-17 RCSB ##