data_Y7U
# 
_chem_comp.id                                    Y7U 
_chem_comp.name                                  "2',2'-Difluorodeoxyuridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 F2 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-[(2~{R},4~{R},5~{R})-3,3-bis(fluoranyl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidine-2,4-dione" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-11-27 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        264.183 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y7U 
_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        8X6U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
Y7U N1  N1  N 0 1 N N N N N N 27.678 -30.622 -20.120 -1.024 0.037  0.265  N1  Y7U 1  
Y7U C2  C1  C 0 1 N N N N N N 26.335 -30.571 -20.411 -1.303 0.940  -0.724 C2  Y7U 2  
Y7U O3  O1  O 0 1 N N N N N N 26.487 -33.414 -23.089 3.384  2.771  0.712  O3  Y7U 3  
Y7U C4  C2  C 0 1 N N N N N N 25.894 -29.357 -18.386 -3.622 0.643  -0.251 C4  Y7U 4  
Y7U C5  C3  C 0 1 N N R N N N 28.607 -31.393 -20.970 0.369  -0.301 0.567  C5  Y7U 5  
Y7U C6  C4  C 0 1 N N N N N N 28.490 -32.887 -20.681 1.027  -1.026 -0.636 C6  Y7U 6  
Y7U C7  C5  C 0 1 N N R N N N 29.020 -33.530 -21.960 2.529  -0.723 -0.414 C7  Y7U 7  
Y7U C9  C6  C 0 1 N N N N N N 27.552 -32.971 -23.921 3.284  1.664  -0.186 C9  Y7U 8  
Y7U C1  C7  C 0 1 N N N N N N 25.442 -29.972 -19.605 -2.587 1.257  -0.998 C1  Y7U 9  
Y7U C3  C8  C 0 1 N N N N N N 28.186 -30.067 -18.957 -2.017 -0.539 0.967  C3  Y7U 10 
Y7U C8  C9  C 0 1 N N R N N N 28.676 -32.491 -23.032 2.533  0.520  0.497  C8  Y7U 11 
Y7U F1  F1  F 0 1 N N N N N N 29.080 -33.309 -19.523 0.782  -2.402 -0.584 F1  Y7U 12 
Y7U F2  F2  F 0 1 N N N N N N 27.170 -33.205 -20.523 0.582  -0.487 -1.847 F2  Y7U 13 
Y7U N2  N2  N 0 1 N N N N N N 27.252 -29.446 -18.168 -3.306 -0.246 0.712  N2  Y7U 14 
Y7U O1  O2  O 0 1 N N N N N N 29.367 -30.091 -18.646 -1.746 -1.335 1.845  O1  Y7U 15 
Y7U O2  O3  O 0 1 N N N N N N 28.232 -31.298 -22.333 1.163  0.896  0.714  O2  Y7U 16 
Y7U O4  O4  O 0 1 N N N N N N 30.407 -33.741 -21.832 3.170  -1.822 0.235  O4  Y7U 17 
Y7U O5  O5  O 0 1 N N N N N N 25.196 -28.779 -17.549 -4.787 0.913  -0.480 O5  Y7U 18 
Y7U H2  H1  H 0 1 N N N N N N 25.984 -31.030 -21.323 -0.501 1.398  -1.283 H2  Y7U 19 
Y7U H10 H2  H 0 1 N N N N N N 25.769 -33.721 -23.630 3.850  3.535  0.344  H10 Y7U 20 
Y7U H5  H3  H 0 1 N N N N N N 29.644 -31.061 -20.812 0.428  -0.917 1.464  H5  Y7U 21 
Y7U H6  H4  H 0 1 N N N N N N 28.482 -34.468 -22.161 3.017  -0.501 -1.363 H6  Y7U 22 
Y7U H9  H5  H 0 1 N N N N N N 27.206 -32.147 -24.562 2.744  1.970  -1.082 H9  Y7U 23 
Y7U H8  H6  H 0 1 N N N N N N 27.904 -33.802 -24.550 4.284  1.328  -0.462 H8  Y7U 24 
Y7U H1  H7  H 0 1 N N N N N N 24.395 -29.953 -19.870 -2.822 1.968  -1.776 H1  Y7U 25 
Y7U H7  H8  H 0 1 N N N N N N 29.568 -32.277 -23.639 3.006  0.279  1.449  H7  Y7U 26 
Y7U HN2 H9  H 0 1 N N N N N N 27.596 -29.007 -17.338 -4.009 -0.670 1.227  HN2 Y7U 27 
Y7U H11 H10 H 0 1 N N N N N N 30.741 -34.141 -22.626 3.145  -2.646 -0.270 H11 Y7U 28 
# 
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 
Y7U C1 C2  DOUB N N 1  
Y7U C1 C4  SING N N 2  
Y7U C2 N1  SING N N 3  
Y7U N1 C3  SING N N 4  
Y7U N1 C5  SING N N 5  
Y7U C3 O1  DOUB N N 6  
Y7U C3 N2  SING N N 7  
Y7U N2 C4  SING N N 8  
Y7U C4 O5  DOUB N N 9  
Y7U C5 C6  SING N N 10 
Y7U C5 O2  SING N N 11 
Y7U C6 C7  SING N N 12 
Y7U C6 F1  SING N N 13 
Y7U C6 F2  SING N N 14 
Y7U C7 C8  SING N N 15 
Y7U C7 O4  SING N N 16 
Y7U C8 O2  SING N N 17 
Y7U C8 C9  SING N N 18 
Y7U C9 O3  SING N N 19 
Y7U C2 H2  SING N N 20 
Y7U O3 H10 SING N N 21 
Y7U C5 H5  SING N N 22 
Y7U C7 H6  SING N N 23 
Y7U C9 H9  SING N N 24 
Y7U C9 H8  SING N N 25 
Y7U C1 H1  SING N N 26 
Y7U C8 H7  SING N N 27 
Y7U N2 HN2 SING N N 28 
Y7U O4 H11 SING N N 29 
# 
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 
Y7U InChI            InChI                1.06  "InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)" 
Y7U InChIKey         InChI                1.06  FIRDBEQIJQERSE-UHFFFAOYSA-N                                                                                  
Y7U SMILES_CANONICAL CACTVS               3.385 "OC[C@H]1O[C@@H](N2C=CC(=O)NC2=O)C(F)(F)[C@@H]1O"                                                            
Y7U SMILES           CACTVS               3.385 "OC[CH]1O[CH](N2C=CC(=O)NC2=O)C(F)(F)[CH]1O"                                                                 
Y7U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1=CN(C(=O)NC1=O)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F"                                                         
Y7U SMILES           "OpenEye OEToolkits" 2.0.7 "C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           Y7U 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-[(2~{R},4~{R},5~{R})-3,3-bis(fluoranyl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y7U "Create component" 2023-11-27 PDBJ 
Y7U "Initial release"  2024-11-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      Y7U 
_pdbx_chem_comp_synonyms.name         "1-[(2~{R},4~{R},5~{R})-3,3-bis(fluoranyl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidine-2,4-dione" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
