data_A1BT7
# 
_chem_comp.id                                    A1BT7 
_chem_comp.name                                  
;2'-deoxy-5-fluoro-5-methyl-5,6-dihydrocytidine 5'-(dihydrogen phosphate)
;
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H17 F N3 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-22 
_chem_comp.pdbx_modified_date                    2025-10-17 
_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                        341.230 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BT7 
_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        9MYC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BT7 P     P1  P 0 1 N N N N N N 186.491 192.489 243.211 4.285  -1.174 0.000  P     A1BT7 1  
A1BT7 O1P   O1  O 0 1 N N N N N N 186.330 192.232 241.731 5.423  -0.299 0.360  O1P   A1BT7 2  
A1BT7 O2P   O2  O 0 1 N N N N N N 185.661 193.674 243.643 3.829  -2.020 1.292  O2P   A1BT7 3  
A1BT7 "O5'" O3  O 0 1 N N N N N N 188.082 192.681 243.590 3.055  -0.271 -0.512 "O5'" A1BT7 4  
A1BT7 "C5'" C1  C 0 1 N N N N N N 188.854 193.517 242.774 2.497  0.794  0.261  "C5'" A1BT7 5  
A1BT7 "C4'" C2  C 0 1 N N R N N N 188.468 194.991 243.027 1.348  1.440  -0.517 "C4'" A1BT7 6  
A1BT7 "O4'" O4  O 0 1 N N N N N N 189.106 195.475 244.380 0.250  0.515  -0.664 "O4'" A1BT7 7  
A1BT7 "C3'" C3  C 0 1 N N S N N N 188.946 195.760 242.105 0.731  2.609  0.293  "C3'" A1BT7 8  
A1BT7 "O3'" O5  O 0 1 N N N N N N 188.027 196.864 241.856 1.444  3.825  0.057  "O3'" A1BT7 9  
A1BT7 "C2'" C4  C 0 1 N N N N N N 190.360 196.348 242.682 -0.701 2.687  -0.290 "C2'" A1BT7 10 
A1BT7 "C1'" C5  C 0 1 N N R N N N 190.213 196.465 243.990 -0.927 1.299  -0.922 "C1'" A1BT7 11 
A1BT7 N1    N1  N 0 1 N N N N N N 191.463 196.166 244.721 -2.096 0.659  -0.312 N1    A1BT7 12 
A1BT7 C2    C6  C 0 1 N N N N N N 191.412 195.796 246.189 -2.072 0.325  0.990  C2    A1BT7 13 
A1BT7 O2    O6  O 0 1 N N N N N N 190.376 195.739 246.758 -1.112 0.641  1.668  O2    A1BT7 14 
A1BT7 N3    N2  N 0 1 N N N N N N 192.690 195.495 246.946 -3.084 -0.348 1.558  N3    A1BT7 15 
A1BT7 C4    C7  C 0 1 N N N N N N 193.974 195.558 246.268 -3.997 -0.946 0.839  C4    A1BT7 16 
A1BT7 N4    N3  N 0 1 N N N N N N 195.031 195.311 246.892 -5.020 -1.583 1.449  N4    A1BT7 17 
A1BT7 C5    C8  C 0 1 N N S N N N 194.029 195.941 244.803 -3.915 -0.931 -0.666 C5    A1BT7 18 
A1BT7 C6    C9  C 0 1 N N N N N N 192.746 196.224 244.045 -3.287 0.392  -1.123 C6    A1BT7 19 
A1BT7 CM5   C10 C 0 1 N N N N N N 194.920 197.291 244.715 -3.055 -2.102 -1.144 CM5   A1BT7 20 
A1BT7 F     F1  F 0 1 N N N N N N 194.718 194.961 244.151 -5.202 -1.045 -1.205 F     A1BT7 21 
A1BT7 O1    O7  O 0 1 N Y N N N N 186.024 191.198 244.048 4.734  -2.183 -1.171 O1    A1BT7 22 
A1BT7 H1    H1  H 0 1 N N N N N N 185.198 194.027 242.893 3.086  -2.617 1.129  H1    A1BT7 23 
A1BT7 H2    H2  H 0 1 N N N N N N 188.672 193.267 241.718 2.119  0.399  1.204  H2    A1BT7 24 
A1BT7 H3    H3  H 0 1 N N N N N N 189.919 193.373 243.007 3.266  1.540  0.460  H3    A1BT7 25 
A1BT7 H4    H4  H 0 1 N N N N N N 187.374 195.061 243.113 1.693  1.785  -1.492 H4    A1BT7 26 
A1BT7 H5    H5  H 0 1 N N N N N N 189.159 195.224 241.168 0.706  2.375  1.357  H5    A1BT7 27 
A1BT7 H6    H6  H 0 1 N N N N N N 187.206 196.524 241.521 1.044  4.602  0.470  H6    A1BT7 28 
A1BT7 H7    H7  H 0 1 N N N N N N 191.182 195.654 242.453 -1.426 2.868  0.503  H7    A1BT7 29 
A1BT7 H8    H8  H 0 1 N N N N N N 190.574 197.330 242.235 -0.762 3.466  -1.050 H8    A1BT7 30 
A1BT7 H9    H9  H 0 1 N N N N N N 189.877 197.477 244.262 -1.077 1.401  -1.996 H9    A1BT7 31 
A1BT7 H10   H10 H 0 1 N N N N N N 194.994 195.069 247.862 -5.076 -1.594 2.417  H10   A1BT7 32 
A1BT7 H11   H11 H 0 1 N N N N N N 195.912 195.356 246.421 -5.700 -2.028 0.918  H11   A1BT7 33 
A1BT7 H12   H12 H 0 1 N N N N N N 192.701 195.498 243.220 -4.004 1.203  -0.996 H12   A1BT7 34 
A1BT7 H13   H13 H 0 1 N N N N N N 192.840 197.240 243.634 -3.003 0.317  -2.173 H13   A1BT7 35 
A1BT7 H14   H14 H 0 1 N N N N N N 195.868 197.141 245.252 -3.503 -3.040 -0.814 H14   A1BT7 36 
A1BT7 H15   H15 H 0 1 N N N N N N 195.129 197.524 243.660 -2.997 -2.091 -2.232 H15   A1BT7 37 
A1BT7 H16   H16 H 0 1 N N N N N N 194.368 198.125 245.173 -2.053 -2.011 -0.725 H16   A1BT7 38 
A1BT7 H17   H17 H 0 1 N N N N N N 185.736 190.519 243.449 5.473  -2.759 -0.932 H17   A1BT7 39 
# 
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 
A1BT7 O1P   P     DOUB N N 1  
A1BT7 "O3'" "C3'" SING N N 2  
A1BT7 "C3'" "C2'" SING N N 3  
A1BT7 "C3'" "C4'" SING N N 4  
A1BT7 "C2'" "C1'" SING N N 5  
A1BT7 "C5'" "C4'" SING N N 6  
A1BT7 "C5'" "O5'" SING N N 7  
A1BT7 "C4'" "O4'" SING N N 8  
A1BT7 P     "O5'" SING N N 9  
A1BT7 P     O2P   SING N N 10 
A1BT7 "C1'" "O4'" SING N N 11 
A1BT7 "C1'" N1    SING N N 12 
A1BT7 C6    N1    SING N N 13 
A1BT7 C6    C5    SING N N 14 
A1BT7 F     C5    SING N N 15 
A1BT7 CM5   C5    SING N N 16 
A1BT7 N1    C2    SING N N 17 
A1BT7 C5    C4    SING N N 18 
A1BT7 C2    O2    DOUB N N 19 
A1BT7 C2    N3    SING N N 20 
A1BT7 C4    N4    SING N N 21 
A1BT7 C4    N3    DOUB N N 22 
A1BT7 P     O1    SING N N 23 
A1BT7 O2P   H1    SING N N 24 
A1BT7 "C5'" H2    SING N N 25 
A1BT7 "C5'" H3    SING N N 26 
A1BT7 "C4'" H4    SING N N 27 
A1BT7 "C3'" H5    SING N N 28 
A1BT7 "O3'" H6    SING N N 29 
A1BT7 "C2'" H7    SING N N 30 
A1BT7 "C2'" H8    SING N N 31 
A1BT7 "C1'" H9    SING N N 32 
A1BT7 N4    H10   SING N N 33 
A1BT7 N4    H11   SING N N 34 
A1BT7 C6    H12   SING N N 35 
A1BT7 C6    H13   SING N N 36 
A1BT7 CM5   H14   SING N N 37 
A1BT7 CM5   H15   SING N N 38 
A1BT7 CM5   H16   SING N N 39 
A1BT7 O1    H17   SING N N 40 
# 
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 
A1BT7 SMILES           ACDLabs              14.52   "O=P(O)(O)OCC1OC(CC1O)N1CC(C)(F)C(N)=NC1=O"                                                                                                              
A1BT7 InChI            InChI                1.06    "InChI=1S/C10H17FN3O7P/c1-10(11)4-14(9(16)13-8(10)12)7-2-5(15)6(21-7)3-20-22(17,18)19/h5-7,15H,2-4H2,1H3,(H2,12,13,16)(H2,17,18,19)/t5-,6+,7+,10-/m0/s1" 
A1BT7 InChIKey         InChI                1.06    TYRMCTVFDIPPHW-DHCFDGJBSA-N                                                                                                                              
A1BT7 SMILES_CANONICAL CACTVS               3.385   "C[C@]1(F)CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N"                                                                                          
A1BT7 SMILES           CACTVS               3.385   "C[C]1(F)CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N"                                                                                               
A1BT7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@]1(CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)F"                                                                                           
A1BT7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)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 
A1BT7 "SYSTEMATIC NAME" ACDLabs              14.52   
;2'-deoxy-5-fluoro-5-methyl-5,6-dihydrocytidine 5'-(dihydrogen phosphate)
;
A1BT7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{R},3~{S},5~{R})-5-[(5~{S})-6-azanyl-5-fluoranyl-5-methyl-2-oxidanylidene-4~{H}-pyrimidin-3-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BT7 "Create component" 2025-01-22 RCSB 
A1BT7 "Initial release"  2025-10-22 RCSB 
# 
