data_PUR
# 
_chem_comp.id                                    PUR 
_chem_comp.name                                  "PURINE RIBOSIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        253.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PUR 
_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        1FKW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PUR N1     N1   N 0 1 Y N N 1.417  20.582 39.043 -4.596 -0.376 0.297  N1     PUR 1  
PUR C2     C2   C 0 1 Y N N 2.414  20.281 39.873 -3.743 -1.281 0.742  C2     PUR 2  
PUR N3     N3   N 0 1 Y N N 3.598  19.837 39.445 -2.439 -1.100 0.705  N3     PUR 3  
PUR C4     C4   C 0 1 Y N N 3.815  19.669 38.114 -1.930 0.017  0.205  C4     PUR 4  
PUR C5     C5   C 0 1 Y N N 2.843  19.951 37.215 -2.805 1.012  -0.277 C5     PUR 5  
PUR C6     C6   C 0 1 Y N N 1.572  20.433 37.671 -4.178 0.770  -0.214 C6     PUR 6  
PUR N7     N7   N 1 1 Y N N 3.333  19.699 35.988 -2.036 2.036  -0.720 N7     PUR 7  
PUR C8     C8   C 0 1 Y N N 4.584  19.263 36.124 -0.780 1.744  -0.542 C8     PUR 8  
PUR N9     N9   N 0 1 Y N N 4.896  19.238 37.414 -0.662 0.512  0.028  N9     PUR 9  
PUR "C1'"  C1*  C 0 1 N N R 6.119  18.740 37.956 0.589  -0.163 0.382  "C1'"  PUR 10 
PUR "C2'"  C2*  C 0 1 N N R 6.524  17.522 37.133 1.096  -1.032 -0.797 "C2'"  PUR 11 
PUR "O2'"  O2*  O 0 1 N N N 6.725  16.400 37.996 0.500  -2.331 -0.767 "O2'"  PUR 12 
PUR "C3'"  C3*  C 0 1 N N S 7.791  17.835 36.281 2.618  -1.116 -0.509 "C3'"  PUR 13 
PUR "O3'"  O3*  O 0 1 N N N 8.717  16.743 36.300 2.935  -2.340 0.155  "O3'"  PUR 14 
PUR "C4'"  C4*  C 0 1 N N R 8.237  19.017 37.267 2.890  0.091  0.410  "C4'"  PUR 15 
PUR "O4'"  O4*  O 0 1 N N N 7.141  19.688 37.768 1.649  0.798  0.572  "O4'"  PUR 16 
PUR "C5'"  C5*  C 0 1 N N N 9.207  20.029 36.595 3.932  1.009  -0.232 "C5'"  PUR 17 
PUR "O5'"  O5*  O 0 1 N N N 8.690  20.575 35.359 4.259  2.065  0.674  "O5'"  PUR 18 
PUR H2     H2   H 0 1 N N N 2.252  20.404 40.957 -4.129 -2.202 1.152  H2     PUR 19 
PUR H6     H6   H 0 1 N N N 0.741  20.680 36.989 -4.884 1.503  -0.575 H6     PUR 20 
PUR HN7    HN7  H 0 1 N N N 2.839  19.818 35.103 -2.369 2.859  -1.110 HN7    PUR 21 
PUR H8     H8   H 0 1 N N N 5.255  18.969 35.299 0.048  2.385  -0.806 H8     PUR 22 
PUR "H1'"  H1*  H 0 1 N N N 5.979  18.509 39.038 0.456  -0.771 1.277  "H1'"  PUR 23 
PUR "H2'"  H2*  H 0 1 N N N 5.704  17.266 36.421 0.906  -0.542 -1.752 "H2'"  PUR 24 
PUR "HO2'" *HO2 H 0 0 N N N 6.977  15.641 37.483 0.855  -2.819 -1.522 "HO2'" PUR 25 
PUR "H3'"  H3*  H 0 1 N N N 7.687  18.044 35.190 3.187  -1.026 -1.434 "H3'"  PUR 26 
PUR "HO3'" *HO3 H 0 0 N N N 9.489  16.933 35.780 3.890  -2.337 0.308  "HO3'" PUR 27 
PUR "H4'"  H4*  H 0 1 N N N 8.786  18.527 38.104 3.249  -0.255 1.380  "H4'"  PUR 28 
PUR "H5'1" 1H5* H 0 0 N N N 9.485  20.843 37.303 3.527  1.432  -1.151 "H5'1" PUR 29 
PUR "H5'2" 2H5* H 0 0 N N N 10.211 19.572 36.438 4.831  0.436  -0.460 "H5'2" PUR 30 
PUR "HO5'" *HO5 H 0 0 N N N 9.282  21.193 34.948 4.917  2.619  0.232  "HO5'" PUR 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 
PUR N1    C2     SING Y N 1  
PUR N1    C6     DOUB Y N 2  
PUR C2    N3     DOUB Y N 3  
PUR C2    H2     SING N N 4  
PUR N3    C4     SING Y N 5  
PUR C4    C5     DOUB Y N 6  
PUR C4    N9     SING Y N 7  
PUR C5    C6     SING Y N 8  
PUR C5    N7     SING Y N 9  
PUR C6    H6     SING N N 10 
PUR N7    C8     DOUB Y N 11 
PUR N7    HN7    SING N N 12 
PUR C8    N9     SING Y N 13 
PUR C8    H8     SING N N 14 
PUR N9    "C1'"  SING N N 15 
PUR "C1'" "C2'"  SING N N 16 
PUR "C1'" "O4'"  SING N N 17 
PUR "C1'" "H1'"  SING N N 18 
PUR "C2'" "O2'"  SING N N 19 
PUR "C2'" "C3'"  SING N N 20 
PUR "C2'" "H2'"  SING N N 21 
PUR "O2'" "HO2'" SING N N 22 
PUR "C3'" "O3'"  SING N N 23 
PUR "C3'" "C4'"  SING N N 24 
PUR "C3'" "H3'"  SING N N 25 
PUR "O3'" "HO3'" SING N N 26 
PUR "C4'" "O4'"  SING N N 27 
PUR "C4'" "C5'"  SING N N 28 
PUR "C4'" "H4'"  SING N N 29 
PUR "C5'" "O5'"  SING N N 30 
PUR "C5'" "H5'1" SING N N 31 
PUR "C5'" "H5'2" SING N N 32 
PUR "O5'" "HO5'" SING N N 33 
# 
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 
PUR SMILES           ACDLabs              10.04 OCC3OC(n2c[nH+]c1cncnc12)C(O)C3O                                                                                                              
PUR InChI            InChI                1.02b InChI=1/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/p+1/t6-,7-,8-,10-/m1/s1/fC10H13N4O4/h13H/q+1 
PUR InChIKey         InChI                1.02b MRWXACSTFXYYMV-AJJPNKSTDN                                                                                                                     
PUR SMILES_CANONICAL CACTVS               3.341 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c[nH+]c3cncnc23                                                                                             
PUR SMILES           CACTVS               3.341 OC[CH]1O[CH]([CH](O)[CH]1O)n2c[nH+]c3cncnc23                                                                                                  
PUR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c2c(ncn1)n(c[nH+]2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O                                                                                      
PUR SMILES           "OpenEye OEToolkits" 1.5.0 c1c2c(ncn1)n(c[nH+]2)C3C(C(C(O3)CO)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 
PUR "SYSTEMATIC NAME" ACDLabs              10.04 9-beta-D-ribofuranosyl-9H-purin-7-ium                               
PUR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,3S,4R,5R)-2-(hydroxymethyl)-5-purin-7-ium-9-yl-oxolane-3,4-diol 
# 
