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                    2024-09-27 
_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 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 N N 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 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 N N N -8.276  9.020  51.544 -2.483 1.185  -0.531 C1   50A 3  
50A C2   C2   C 0 1 N N R N N N -9.669  8.864  52.117 -3.195 -0.190 -0.472 C2   50A 4  
50A F2   F2   F 0 1 N N N 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 N N N -9.780  9.853  53.280 -1.977 -1.153 -0.511 C3   50A 6  
50A O3   O3   O 0 1 N N N 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 N N N -8.331  10.194 53.616 -0.908 -0.362 0.271  C4   50A 8  
50A O4   O4   O 0 1 N N N 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 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 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 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 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 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 N N 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 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 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 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 N N 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 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 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 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 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 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 
50A "Modify PCM"               2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            50A 
_pdbx_chem_comp_pcm.modified_residue_id                GLU 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           Carbohydrate 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C1 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OE2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
