data_U7I
# 
_chem_comp.id                                    U7I 
_chem_comp.name                                  "2'-deoxy-2'-fluoro-2'-methyluridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 F N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         PSI-6206 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-30 
_chem_comp.pdbx_modified_date                    2024-03-08 
_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                        260.219 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U7I 
_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        8TZ6 
_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.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 
U7I C01  C1  C 0 1 N N N N N N 156.513 137.755 135.926 -0.162 -1.003 1.759  C01  U7I 1  
U7I C02  C2  C 0 1 N N R N N N 155.678 137.066 137.004 -0.935 -1.138 0.445  C02  U7I 2  
U7I C03  C3  C 0 1 N N R N N N 156.291 137.058 138.069 -2.398 -0.678 0.628  C03  U7I 3  
U7I C04  C4  C 0 1 N N R N N N 155.105 136.831 139.201 -2.542 0.512  -0.347 C04  U7I 4  
U7I C06  C5  C 0 1 N N R N N N 154.329 137.815 137.345 -0.367 -0.173 -0.618 C06  U7I 5  
U7I C08  C6  C 0 1 N N N N N N 154.724 140.078 138.048 1.314  1.295  0.395  C08  U7I 6  
U7I C09  C7  C 0 1 N N N N N N 154.774 141.534 137.724 2.598  1.598  0.681  C09  U7I 7  
U7I C10  C8  C 0 1 N N N N N N 154.449 141.995 136.344 3.625  0.732  0.234  C10  U7I 8  
U7I C13  C9  C 0 1 N N N N N N 154.037 139.582 135.657 2.012  -0.655 -0.732 C13  U7I 9  
U7I C15  C10 C 0 1 N N N N N N 155.677 137.148 140.567 -3.431 1.597  0.264  C15  U7I 10 
U7I F18  F1  F 0 1 N N N N N N 155.393 135.672 136.594 -0.888 -2.458 -0.016 F18  U7I 11 
U7I N07  N1  N 0 1 N N N N N N 154.367 139.113 137.030 1.026  0.160  -0.313 N07  U7I 12 
U7I N12  N2  N 0 1 N N N N N N 154.088 141.032 135.327 3.302  -0.374 -0.465 N12  U7I 13 
U7I O05  O1  O 0 1 N N N N N N 154.185 137.639 138.862 -1.197 1.006  -0.526 O05  U7I 14 
U7I O11  O2  O 0 1 N N N N N N 154.485 143.150 136.078 4.791  0.985  0.479  O11  U7I 15 
U7I O14  O3  O 0 1 N N N N N N 153.745 138.802 134.817 1.735  -1.658 -1.359 O14  U7I 16 
U7I O16  O4  O 0 1 N N N N N N 155.838 138.536 140.683 -3.646 2.633  -0.696 O16  U7I 17 
U7I O17  O5  O 0 1 N N N N N N 157.265 135.949 138.107 -3.302 -1.727 0.274  O17  U7I 18 
U7I H011 H1  H 0 0 N N N N N N 156.724 138.790 136.231 -0.174 0.038  2.082  H011 U7I 19 
U7I H012 H2  H 0 0 N N N N N N 157.460 137.212 135.793 -0.631 -1.625 2.522  H012 U7I 20 
U7I H013 H3  H 0 0 N N N N N N 155.956 137.759 134.977 0.868  -1.326 1.610  H013 U7I 21 
U7I H031 H4  H 0 0 N N N N N N 156.797 138.007 138.302 -2.572 -0.356 1.655  H031 U7I 22 
U7I H041 H5  H 0 0 N N N N N N 154.800 135.775 139.164 -2.954 0.176  -1.298 H041 U7I 23 
U7I H061 H6  H 0 0 N N N N N N 153.502 137.292 136.842 -0.445 -0.614 -1.612 H061 U7I 24 
U7I H081 H7  H 0 0 N N N N N N 154.956 139.742 139.048 0.516  1.943  0.727  H081 U7I 25 
U7I H091 H8  H 0 0 N N N N N N 155.044 142.250 138.486 2.838  2.489  1.242  H091 U7I 26 
U7I H152 H9  H 0 0 N N N N N N 154.989 136.790 141.347 -4.389 1.163  0.551  H152 U7I 27 
U7I H151 H10 H 0 0 N N N N N N 156.652 136.653 140.683 -2.943 2.013  1.145  H151 U7I 28 
U7I H121 H11 H 0 0 N N N N N N 153.872 141.341 134.401 4.000  -0.972 -0.775 H121 U7I 29 
U7I H161 H12 H 0 0 N N N N N N 156.197 138.743 141.538 -4.202 3.357  -0.376 H161 U7I 30 
U7I H171 H13 H 0 0 N N N N N N 157.727 135.961 138.937 -4.235 -1.492 0.370  H171 U7I 31 
# 
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 
U7I O14 C13  DOUB N N 1  
U7I N12 C13  SING N N 2  
U7I N12 C10  SING N N 3  
U7I C13 N07  SING N N 4  
U7I C01 C02  SING N N 5  
U7I O11 C10  DOUB N N 6  
U7I C10 C09  SING N N 7  
U7I F18 C02  SING N N 8  
U7I C02 C06  SING N N 9  
U7I C02 C03  SING N N 10 
U7I N07 C06  SING N N 11 
U7I N07 C08  SING N N 12 
U7I C06 O05  SING N N 13 
U7I C09 C08  DOUB N N 14 
U7I C03 O17  SING N N 15 
U7I C03 C04  SING N N 16 
U7I O05 C04  SING N N 17 
U7I C04 C15  SING N N 18 
U7I C15 O16  SING N N 19 
U7I C01 H011 SING N N 20 
U7I C01 H012 SING N N 21 
U7I C01 H013 SING N N 22 
U7I C03 H031 SING N N 23 
U7I C04 H041 SING N N 24 
U7I C06 H061 SING N N 25 
U7I C08 H081 SING N N 26 
U7I C09 H091 SING N N 27 
U7I C15 H152 SING N N 28 
U7I C15 H151 SING N N 29 
U7I N12 H121 SING N N 30 
U7I O16 H161 SING N N 31 
U7I O17 H171 SING N N 32 
# 
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 
U7I SMILES           ACDLabs              12.01 "O=C1NC(=O)N(C=C1)C1OC(CO)C(O)C1(C)F"                                                                                                 
U7I InChI            InChI                1.06  "InChI=1S/C10H13FN2O5/c1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/t5-,7-,8-,10-/m1/s1" 
U7I InChIKey         InChI                1.06  ARKKGZQTGXJVKW-VPCXQMTMSA-N                                                                                                           
U7I SMILES_CANONICAL CACTVS               3.385 "C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N2C=CC(=O)NC2=O"                                                                                  
U7I SMILES           CACTVS               3.385 "C[C]1(F)[CH](O)[CH](CO)O[CH]1N2C=CC(=O)NC2=O"                                                                                        
U7I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@]1([C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O)F"                                                                                   
U7I SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C(C(OC1N2C=CC(=O)NC2=O)CO)O)F"                                                                                                   
# 
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 
U7I "SYSTEMATIC NAME" ACDLabs              12.01 "2'-deoxy-2'-fluoro-2'-methyluridine"                                                                             
U7I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(2~{R},3~{R},4~{R},5~{R})-3-fluoranyl-5-(hydroxymethyl)-3-methyl-4-oxidanyl-oxolan-2-yl]pyrimidine-2,4-dione" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      U7I 
_pdbx_chem_comp_synonyms.name         PSI-6206 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
U7I "Create component" 2023-08-30 RCSB 
U7I "Initial release"  2024-03-13 RCSB 
# 
