data_CDY
# 
_chem_comp.id                                    CDY 
_chem_comp.name                                  2-CHLORODIDEOXYADENOSINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 Cl N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-09-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        269.688 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CDY 
_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        1QYE 
_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 
CDY "O5'" O5*  O  0 1 N N N 16.375 -13.851 54.564 0.155  -1.423 -5.521 "O5'" CDY 1  
CDY "C5'" C5*  C  0 1 N N N 17.665 -13.401 54.185 0.072  -0.054 -5.118 "C5'" CDY 2  
CDY "C4'" C4*  C  0 1 N N S 18.542 -14.600 53.804 -0.773 0.052  -3.848 "C4'" CDY 3  
CDY "O4'" O4*  O  0 1 N N N 18.883 -15.483 54.916 -0.114 -0.599 -2.741 "O4'" CDY 4  
CDY "C3'" C3*  C  0 1 N N N 17.930 -15.510 52.772 -0.879 1.528  -3.387 "C3'" CDY 5  
CDY "C2'" C2*  C  0 1 N N N 18.825 -16.709 52.857 -1.164 1.375  -1.873 "C2'" CDY 6  
CDY "C1'" C1*  C  0 1 N N R 19.181 -16.807 54.352 -0.668 -0.043 -1.536 "C1'" CDY 7  
CDY N9    N9   N  0 1 Y N N 18.323 -17.820 55.009 0.363  0.022  -0.498 N9    CDY 8  
CDY C8    C8   C  0 1 Y N N 17.149 -17.610 55.633 1.705  0.146  -0.701 C8    CDY 9  
CDY N7    N7   N  0 1 Y N N 16.677 -18.783 56.078 2.327  0.173  0.441  N7    CDY 10 
CDY C5    C5   C  0 1 Y N N 17.545 -19.726 55.739 1.425  0.075  1.447  C5    CDY 11 
CDY C4    C4   C  0 1 Y N N 18.588 -19.114 55.066 0.155  -0.029 0.856  C4    CDY 12 
CDY N3    N3   N  0 1 Y N N 19.624 -19.843 54.610 -0.914 -0.142 1.638  N3    CDY 13 
CDY C2    C2   C  0 1 Y N N 19.664 -21.178 54.802 -0.787 -0.163 2.949  C2    CDY 14 
CDY CL    CL   CL 0 0 N N N 21.065 -22.096 54.219 -2.216 -0.313 3.924  CL    CDY 15 
CDY N1    N1   N  0 1 Y N N 18.655 -21.805 55.455 0.386  -0.073 3.550  N1    CDY 16 
CDY C6    C6   C  0 1 Y N N 17.591 -21.105 55.926 1.509  0.043  2.850  C6    CDY 17 
CDY N6    N6   N  0 1 N N N 16.584 -21.736 56.534 2.734  0.136  3.487  N6    CDY 18 
CDY HO5   HO5  H  0 1 N N N 15.832 -13.108 54.800 0.695  -1.446 -6.323 HO5   CDY 19 
CDY HC51  1HC5 H  0 0 N N N 18.137 -12.770 54.974 -0.388 0.530  -5.913 HC51  CDY 20 
CDY HC52  2HC5 H  0 0 N N N 17.621 -12.639 53.373 1.074  0.326  -4.921 HC52  CDY 21 
CDY "H4'" H4*  H  0 1 N N N 19.447 -14.081 53.410 -1.764 -0.370 -4.011 "H4'" CDY 22 
CDY HC31  1HC3 H  0 0 N N N 17.823 -15.069 51.754 -1.704 2.034  -3.889 HC31  CDY 23 
CDY HC32  2HC3 H  0 0 N N N 16.843 -15.718 52.908 0.058  2.057  -3.554 HC32  CDY 24 
CDY HC21  1HC2 H  0 0 N N N 19.708 -16.670 52.178 -2.233 1.462  -1.675 HC21  CDY 25 
CDY HC22  2HC2 H  0 0 N N N 18.385 -17.640 52.430 -0.608 2.119  -1.303 HC22  CDY 26 
CDY "H1'" H1*  H  0 1 N N N 20.246 -17.102 54.503 -1.501 -0.656 -1.192 "H1'" CDY 27 
CDY HC8   HC8  H  0 1 N N N 16.653 -16.633 55.760 2.182  0.211  -1.668 HC8   CDY 28 
CDY HN61  1HN6 H  0 0 N N N 15.719 -21.507 56.044 2.779  0.117  4.456  HN61  CDY 29 
CDY HN62  2HN6 H  0 0 N N N 16.618 -22.746 56.671 3.548  0.217  2.965  HN62  CDY 30 
# 
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 
CDY "O5'" "C5'" SING N N 1  
CDY "O5'" HO5   SING N N 2  
CDY "C5'" "C4'" SING N N 3  
CDY "C5'" HC51  SING N N 4  
CDY "C5'" HC52  SING N N 5  
CDY "C4'" "O4'" SING N N 6  
CDY "C4'" "C3'" SING N N 7  
CDY "C4'" "H4'" SING N N 8  
CDY "O4'" "C1'" SING N N 9  
CDY "C3'" "C2'" SING N N 10 
CDY "C3'" HC31  SING N N 11 
CDY "C3'" HC32  SING N N 12 
CDY "C2'" "C1'" SING N N 13 
CDY "C2'" HC21  SING N N 14 
CDY "C2'" HC22  SING N N 15 
CDY "C1'" N9    SING N N 16 
CDY "C1'" "H1'" SING N N 17 
CDY N9    C8    SING Y N 18 
CDY N9    C4    SING Y N 19 
CDY C8    N7    DOUB Y N 20 
CDY C8    HC8   SING N N 21 
CDY N7    C5    SING Y N 22 
CDY C5    C4    DOUB Y N 23 
CDY C5    C6    SING Y N 24 
CDY C4    N3    SING Y N 25 
CDY N3    C2    DOUB Y N 26 
CDY C2    CL    SING N N 27 
CDY C2    N1    SING Y N 28 
CDY N1    C6    DOUB Y N 29 
CDY C6    N6    SING N N 30 
CDY N6    HN61  SING N N 31 
CDY N6    HN62  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 
CDY SMILES           ACDLabs              10.04 Clc1nc(c2ncn(c2n1)C3OC(CC3)CO)N                                                                                             
CDY InChI            InChI                1.02b InChI=1/C10H12ClN5O2/c11-10-14-8(12)7-9(15-10)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H2,12,14,15)/t5-,6+/m0/s1/f/h12H2 
CDY InChIKey         InChI                1.02b FNLILOONPKMGST-YPJZTNNMDT                                                                                                   
CDY SMILES_CANONICAL CACTVS               3.341 Nc1nc(Cl)nc2n(cnc12)[C@H]3CC[C@@H](CO)O3                                                                                    
CDY SMILES           CACTVS               3.341 Nc1nc(Cl)nc2n(cnc12)[CH]3CC[CH](CO)O3                                                                                       
CDY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(nc(nc2n1[C@H]3CC[C@H](O3)CO)Cl)N                                                                                     
CDY SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(nc(nc2n1C3CCC(O3)CO)Cl)N                                                                                             
# 
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 
CDY "SYSTEMATIC NAME" ACDLabs              10.04 [(2S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)tetrahydrofuran-2-yl]methanol 
CDY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(2S,5R)-5-(6-amino-2-chloro-purin-9-yl)oxolan-2-yl]methanol             
# 
