data_C37
# 
_chem_comp.id                                    C37 
_chem_comp.name                                  "5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE" 
_chem_comp.type                                  "DNA LINKING" 
_chem_comp.pdbx_type                             ATOMN 
_chem_comp.formula                               "C9 H13 F N3 O7 P" 
_chem_comp.mon_nstd_parent_comp_id               DC 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1995-06-03 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        325.188 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     C37 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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.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 
C37 O3P    O3P  O 0 1 N Y N -29.412 49.710 104.520 2.112  -1.067 -4.866 O3P    C37 1  
C37 P      P    P 0 1 N N N -28.571 49.348 105.690 1.067  -0.058 -4.173 P      C37 2  
C37 O1P    O1P  O 0 1 N N N -28.843 50.028 106.982 1.787  1.136  -3.678 O1P    C37 3  
C37 O2P    O2P  O 0 1 N N N -28.694 47.753 105.921 -0.040 0.391  -5.251 O2P    C37 4  
C37 "O5'"  O5*  O 0 1 N N N -27.024 49.448 105.254 0.344  -0.798 -2.939 "O5'"  C37 5  
C37 "C5'"  C5*  C 0 1 N N N -26.060 48.700 105.988 -0.565 0.143  -2.368 "C5'"  C37 6  
C37 "C4'"  C4*  C 0 1 N N R -24.897 48.141 105.087 -1.289 -0.499 -1.183 "C4'"  C37 7  
C37 "O4'"  O4*  O 0 1 N N N -25.362 47.786 103.852 -0.362 -0.788 -0.112 "O4'"  C37 8  
C37 "C3'"  C3*  C 0 1 N N S -23.971 49.152 104.468 -2.285 0.500  -0.543 "C3'"  C37 9  
C37 "O3'"  O3*  O 0 1 N N N -22.966 49.481 105.439 -3.547 0.462  -1.212 "O3'"  C37 10 
C37 "C2'"  C2*  C 0 1 N N N -23.373 48.425 103.269 -2.408 -0.043 0.900  "C2'"  C37 11 
C37 "C1'"  C1*  C 0 1 N N R -24.245 47.267 103.211 -1.138 -0.894 1.092  "C1'"  C37 12 
C37 N1     N1   N 0 1 N N N -24.716 46.866 101.874 -0.365 -0.385 2.228  N1     C37 13 
C37 C2     C2   C 0 1 N N N -23.871 46.204 101.063 0.088  0.881  2.215  C2     C37 14 
C37 O2     O2   O 0 1 N N N -22.681 46.054 101.430 -0.148 1.593  1.253  O2     C37 15 
C37 N3     N3   N 0 1 N N N -24.419 45.738 99.871  0.792  1.370  3.234  N3     C37 16 
C37 C4     C4   C 0 1 N N N -25.697 45.903 99.492  1.065  0.618  4.292  C4     C37 17 
C37 N4     N4   N 0 1 N N N -26.194 45.448 98.305  1.794  1.135  5.339  N4     C37 18 
C37 C5     C5   C 0 1 N N N -26.509 46.588 100.362 0.609  -0.716 4.336  C5     C37 19 
C37 C6     C6   C 0 1 N N N -26.007 47.042 101.491 -0.110 -1.198 3.295  C6     C37 20 
C37 F      F    F 0 1 N N N -27.922 46.681 100.229 0.877  -1.498 5.405  F      C37 21 
C37 H3P    H3P  H 0 1 N N N -29.238 49.275 103.693 2.522  -0.585 -5.598 H3P    C37 22 
C37 H2P    H2P  H 0 1 N N N -28.156 47.521 106.669 -0.485 -0.413 -5.547 H2P    C37 23 
C37 "H5'1" 1H5* H 0 0 N N N -26.548 47.878 106.563 -1.295 0.444  -3.120 "H5'1" C37 24 
C37 "H5'2" 2H5* H 0 0 N N N -25.653 49.299 106.836 -0.015 1.019  -2.025 "H5'2" C37 25 
C37 "H4'"  H4*  H 0 1 N N N -24.343 47.310 105.583 -1.805 -1.407 -1.497 "H4'"  C37 26 
C37 "H3'"  H3*  H 0 1 N N N -24.529 50.062 104.146 -1.876 1.511  -0.545 "H3'"  C37 27 
C37 HA     HA   H 0 1 N N N -22.381 50.119 105.048 -4.146 1.034  -0.712 HA     C37 28 
C37 "H2'1" 1H2* H 0 0 N N N -22.281 48.207 103.329 -3.300 -0.662 0.999  "H2'1" C37 29 
C37 "H2'2" 2H2* H 0 0 N N N -23.295 49.021 102.330 -2.430 0.777  1.616  "H2'2" C37 30 
C37 "H1'"  H1*  H 0 1 N N N -23.816 46.403 103.770 -1.412 -1.934 1.267  "H1'"  C37 31 
C37 H4N1   1H4N H 0 0 N N N -27.164 45.573 98.017  2.110  2.052  5.304  H4N1   C37 32 
C37 H4N2   2H4N H 0 0 N N N -25.591 44.939 97.659  1.989  0.584  6.113  H4N2   C37 33 
C37 H6     H6   H 0 1 N N N -26.676 47.600 102.168 -0.475 -2.214 3.306  H6     C37 34 
# 
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 
C37 O3P   P      SING N N 1  
C37 O3P   H3P    SING N N 2  
C37 P     O1P    DOUB N N 3  
C37 P     O2P    SING N N 4  
C37 P     "O5'"  SING N N 5  
C37 O2P   H2P    SING N N 6  
C37 "O5'" "C5'"  SING N N 7  
C37 "C5'" "C4'"  SING N N 8  
C37 "C5'" "H5'1" SING N N 9  
C37 "C5'" "H5'2" SING N N 10 
C37 "C4'" "O4'"  SING N N 11 
C37 "C4'" "C3'"  SING N N 12 
C37 "C4'" "H4'"  SING N N 13 
C37 "O4'" "C1'"  SING N N 14 
C37 "C3'" "O3'"  SING N N 15 
C37 "C3'" "C2'"  SING N N 16 
C37 "C3'" "H3'"  SING N N 17 
C37 "O3'" HA     SING N N 18 
C37 "C2'" "C1'"  SING N N 19 
C37 "C2'" "H2'1" SING N N 20 
C37 "C2'" "H2'2" SING N N 21 
C37 "C1'" N1     SING N N 22 
C37 "C1'" "H1'"  SING N N 23 
C37 N1    C2     SING N N 24 
C37 N1    C6     SING N N 25 
C37 C2    O2     DOUB N N 26 
C37 C2    N3     SING N N 27 
C37 N3    C4     DOUB N N 28 
C37 C4    N4     SING N N 29 
C37 C4    C5     SING N N 30 
C37 N4    H4N1   SING N N 31 
C37 N4    H4N2   SING N N 32 
C37 C5    C6     DOUB N N 33 
C37 C5    F      SING N N 34 
C37 C6    H6     SING N N 35 
# 
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 
C37 SMILES           ACDLabs              10.04 "FC=1C(=NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)O)N"                                                                                                              
C37 InChI            InChI                1.02b "InChI=1/C9H13FN3O7P/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(20-7)3-19-21(16,17)18/h2,5-7,14H,1,3H2,(H2,11,12,15)(H2,16,17,18)/t5-,6+,7+/m0/s1/f/h16-17H,11H2" 
C37 InChIKey         InChI                1.02b OPBLKWSMVCXQNV-PSXLHVPUDL                                                                                                                                   
C37 SMILES_CANONICAL CACTVS               3.341 "NC1=NC(=O)N(C=C1F)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2"                                                                                                  
C37 SMILES           CACTVS               3.341 "NC1=NC(=O)N(C=C1F)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2"                                                                                                      
C37 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)F)COP(=O)(O)O)O"                                                                                                    
C37 SMILES           "OpenEye OEToolkits" 1.5.0 "C1C(C(OC1N2C=C(C(=NC2=O)N)F)COP(=O)(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 
C37 "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxy-5-fluorocytidine 5'-(dihydrogen phosphate)
;
C37 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(4-amino-5-fluoro-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate" 
# 
