data_50A # _chem_comp.id 50A _chem_comp.name 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose _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 CZ-50b arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form; 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribose; 2-deoxy-2-fluoro-5-O-phosphono-D-ribose; 2-deoxy-2-fluoro-5-O-phosphono-ribose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-24 _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 50A _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 3ROP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 50A "Inhibitor CZ-50b arabinosyl-2-fluoro-2-deoxynicotinamide mononucleotide, bound form" PDB ? 2 50A 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribose PDB ? 3 50A 2-deoxy-2-fluoro-5-O-phosphono-D-ribose PDB ? 4 50A 2-deoxy-2-fluoro-5-O-phosphono-ribose 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 50A O1 O1 O 0 1 N Y N -8.232 9.884 50.435 -3.309 2.197 0.048 O1 50A 1 50A P P P 0 1 N N N -5.636 10.558 55.982 3.022 0.103 0.006 P 50A 2 50A C1 C1 C 0 1 N N S -8.276 9.020 51.544 -2.483 1.185 -0.531 C1 50A 3 50A C2 C2 C 0 1 N N R -9.669 8.864 52.117 -3.195 -0.190 -0.472 C2 50A 4 50A F2 F2 F 0 1 N N N -10.576 9.131 51.133 -3.914 -0.334 0.719 F2 50A 5 50A C3 C3 C 0 1 N N R -9.780 9.853 53.280 -1.977 -1.153 -0.511 C3 50A 6 50A O3 O3 O 0 1 N N N -10.495 11.032 52.876 -2.282 -2.385 0.147 O3 50A 7 50A C4 C4 C 0 1 N N R -8.331 10.194 53.616 -0.908 -0.362 0.271 C4 50A 8 50A O4 O4 O 0 1 N N N -7.505 9.688 52.559 -1.283 1.020 0.240 O4 50A 9 50A C5 C5 C 0 1 N N N -7.898 9.532 54.923 0.460 -0.544 -0.391 C5 50A 10 50A O5 O5 O 0 1 N N N -6.465 9.554 55.020 1.462 0.095 0.403 O5 50A 11 50A OP1 OP1 O 0 1 N N N -5.883 11.985 55.503 3.180 0.652 -1.360 OP1 50A 12 50A OP2 OP2 O 0 1 N N N -4.188 10.204 55.859 3.837 1.019 1.049 OP2 50A 13 50A OP3 OP3 O 0 1 N N N -6.204 10.430 57.401 3.595 -1.401 0.049 OP3 50A 14 50A HO1 HO1 H 0 1 N Y N -7.339 9.946 50.116 -2.915 3.080 0.039 HO1 50A 15 50A H1 H1 H 0 1 N N N -7.852 8.033 51.308 -2.240 1.441 -1.563 H1 50A 16 50A H2 H2 H 0 1 N N N -9.788 7.842 52.505 -3.839 -0.336 -1.339 H2 50A 17 50A H3 H3 H 0 1 N N N -10.262 9.368 54.141 -1.656 -1.331 -1.538 H3 50A 18 50A HO3 HO3 H 0 1 N Y N -10.554 11.634 53.609 -3.010 -2.877 -0.256 HO3 50A 19 50A H4 H4 H 0 1 N N N -8.223 11.285 53.706 -0.868 -0.713 1.303 H4 50A 20 50A H51 H5 H 0 1 N N N -8.331 10.080 55.773 0.685 -1.607 -0.474 H51 50A 21 50A H52 H5A H 0 1 N N N -8.251 8.490 54.941 0.445 -0.097 -1.385 H52 50A 22 50A HOP2 HOP2 H 0 0 N N N -3.710 10.944 55.505 4.786 1.069 0.871 HOP2 50A 23 50A HOP3 HOP3 H 0 0 N N N -6.581 11.260 57.668 3.524 -1.824 0.916 HOP3 50A 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 50A O1 C1 SING N N 1 50A O1 HO1 SING N N 2 50A O5 P SING N N 3 50A OP1 P DOUB N N 4 50A OP2 P SING N N 5 50A P OP3 SING N N 6 50A C1 C2 SING N N 7 50A C1 O4 SING N N 8 50A C1 H1 SING N N 9 50A F2 C2 SING N N 10 50A C2 C3 SING N N 11 50A C2 H2 SING N N 12 50A O3 C3 SING N N 13 50A C3 C4 SING N N 14 50A C3 H3 SING N N 15 50A O3 HO3 SING N N 16 50A O4 C4 SING N N 17 50A C4 C5 SING N N 18 50A C4 H4 SING N N 19 50A C5 O5 SING N N 20 50A C5 H51 SING N N 21 50A C5 H52 SING N N 22 50A OP2 HOP2 SING N N 23 50A 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 50A SMILES ACDLabs 12.01 "FC1C(O)C(OC1O)COP(=O)(O)O" 50A 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" 50A InChIKey InChI 1.03 NOTDWSJIOCLYHZ-AIHAYLRMSA-N 50A SMILES_CANONICAL CACTVS 3.370 "O[C@H]1O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]1F" 50A SMILES CACTVS 3.370 "O[CH]1O[CH](CO[P](O)(O)=O)[CH](O)[CH]1F" 50A 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" 50A 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 50A "SYSTEMATIC NAME" ACDLabs 12.01 2-deoxy-2-fluoro-5-O-phosphono-alpha-D-ribofuranose 50A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,3R,4R,5S)-4-fluoranyl-3,5-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate" 50A "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 D-1-deoxy-Ribf2fluoro5PO3 # # 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 50A "CARBOHYDRATE ISOMER" D PDB ? 50A "CARBOHYDRATE RING" furanose PDB ? 50A "CARBOHYDRATE ANOMER" alpha PDB ? 50A "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 50A "Create component" 2011-05-24 PDBJ 50A "Modify descriptor" 2011-06-04 RCSB 50A "Other modification" 2013-01-08 RCSB 50A "Other modification" 2020-07-03 RCSB 50A "Modify synonyms" 2020-07-17 RCSB 50A "Modify linking type" 2020-07-17 RCSB 50A "Modify atom id" 2020-07-17 RCSB 50A "Modify component atom id" 2020-07-17 RCSB 50A "Modify leaving atom flag" 2020-07-17 RCSB ##