data_PE2
# 
_chem_comp.id                                    PE2 
_chem_comp.name                                  9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-YL)GUANINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_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                        253.258 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PE2 
_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        1KI3 
_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 
PE2 C2     C2   C 0 1 N N N 23.573 95.245  44.659 1.740  -0.002 -2.398 C2     PE2 1  
PE2 C4     C4   C 0 1 Y N N 22.207 96.839  44.426 -0.245 0.297  -1.258 C4     PE2 2  
PE2 C5     C5   C 0 1 Y N N 23.181 97.819  44.452 -0.971 -0.047 -2.404 C5     PE2 3  
PE2 "C4'"  C4*  C 0 1 N N N 16.732 96.412  44.648 -0.357 -1.094 4.297  "C4'"  PE2 4  
PE2 "O4'"  O4*  O 0 1 N N N 16.643 95.531  45.760 -0.082 -0.698 5.642  "O4'"  PE2 5  
PE2 "C3'"  C3*  C 0 1 N N N 17.654 98.536  43.953 0.835  0.934  3.457  "C3'"  PE2 6  
PE2 "O3'"  O3*  O 0 1 N N N 18.610 99.532  44.213 1.899  0.110  2.977  "O3'"  PE2 7  
PE2 "C2'"  C2*  C 0 1 N N N 17.547 97.607  45.122 -0.477 0.149  3.414  "C2'"  PE2 8  
PE2 C12    C12  C 0 1 N N N 18.959 97.183  45.408 -0.771 -0.274 1.974  C12    PE2 9  
PE2 "C1'"  C1*  C 0 1 N N N 19.677 96.806  44.144 -0.891 0.969  1.091  "C1'"  PE2 10 
PE2 N9     N9   N 0 1 Y N N 20.992 97.456  44.273 -1.172 0.564  -0.288 N9     PE2 11 
PE2 N3     N3   N 0 1 N N N 22.314 95.541  44.527 1.092  0.306  -1.298 N3     PE2 12 
PE2 N2     N2   N 0 1 N N N 23.808 93.940  44.775 3.113  0.021  -2.392 N2     PE2 13 
PE2 N1     N1   N 0 1 N N N 24.627 96.130  44.723 1.090  -0.340 -3.547 N1     PE2 14 
PE2 C6     C6   C 0 1 N N N 24.575 97.490  44.634 -0.260 -0.377 -3.582 C6     PE2 15 
PE2 O6     O6   O 0 1 N N N 25.615 98.207  44.722 -0.851 -0.683 -4.603 O6     PE2 16 
PE2 N7     N7   N 0 1 Y N N 22.571 99.085  44.331 -2.286 0.025  -2.084 N7     PE2 17 
PE2 C8     C8   C 0 1 Y N N 21.314 98.782  44.230 -2.407 0.384  -0.840 C8     PE2 18 
PE2 "H4'1" 1H4* H 0 0 N N N 17.142 95.929  43.730 -1.292 -1.653 4.266  "H4'1" PE2 19 
PE2 "H4'2" 2H4* H 0 0 N N N 15.740 96.691  44.221 0.454  -1.723 3.930  "H4'2" PE2 20 
PE2 "HO4'" *HO4 H 0 0 N N N 16.134 94.785  45.464 -0.014 -1.510 6.164  "HO4'" PE2 21 
PE2 "H3'1" 1H3* H 0 0 N N N 16.665 98.969  43.673 0.749  1.820  2.828  "H3'1" PE2 22 
PE2 "H3'2" 2H3* H 0 0 N N N 17.867 97.990  43.004 1.044  1.235  4.483  "H3'2" PE2 23 
PE2 "HO3'" *HO3 H 0 0 N N N 18.677 100.121 43.471 2.706  0.641  3.020  "HO3'" PE2 24 
PE2 "H2'"  H2*  H 0 1 N N N 17.070 98.054  46.025 -1.288 0.778  3.781  "H2'"  PE2 25 
PE2 H121   1H12 H 0 0 N N N 19.514 97.963  45.978 -1.706 -0.833 1.943  H121   PE2 26 
PE2 H122   2H12 H 0 0 N N N 18.996 96.362  46.161 0.040  -0.902 1.607  H122   PE2 27 
PE2 "H1'1" 1H1* H 0 0 N N N 19.725 95.708  43.954 0.043  1.529  1.122  "H1'1" PE2 28 
PE2 "H1'2" 2H1* H 0 0 N N N 19.127 97.065  43.209 -1.702 1.598  1.457  "H1'2" PE2 29 
PE2 HN21   1HN2 H 0 0 N N N 24.795 93.707  44.878 3.590  0.263  -1.583 HN21   PE2 30 
PE2 HN22   2HN2 H 0 0 N N N 23.399 93.430  43.992 3.605  -0.208 -3.195 HN22   PE2 31 
PE2 HN1    HN1  H 0 1 N N N 25.556 95.730  44.851 1.599  -0.563 -4.343 HN1    PE2 32 
PE2 H8     H8   H 0 1 N N N 20.573 99.591  44.116 -3.345 0.520  -0.322 H8     PE2 33 
# 
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 
PE2 C2    N3     DOUB N N 1  
PE2 C2    N2     SING N N 2  
PE2 C2    N1     SING N N 3  
PE2 C4    C5     DOUB Y N 4  
PE2 C4    N9     SING Y N 5  
PE2 C4    N3     SING N N 6  
PE2 C5    C6     SING N N 7  
PE2 C5    N7     SING Y N 8  
PE2 "C4'" "O4'"  SING N N 9  
PE2 "C4'" "C2'"  SING N N 10 
PE2 "C4'" "H4'1" SING N N 11 
PE2 "C4'" "H4'2" SING N N 12 
PE2 "O4'" "HO4'" SING N N 13 
PE2 "C3'" "O3'"  SING N N 14 
PE2 "C3'" "C2'"  SING N N 15 
PE2 "C3'" "H3'1" SING N N 16 
PE2 "C3'" "H3'2" SING N N 17 
PE2 "O3'" "HO3'" SING N N 18 
PE2 "C2'" C12    SING N N 19 
PE2 "C2'" "H2'"  SING N N 20 
PE2 C12   "C1'"  SING N N 21 
PE2 C12   H121   SING N N 22 
PE2 C12   H122   SING N N 23 
PE2 "C1'" N9     SING N N 24 
PE2 "C1'" "H1'1" SING N N 25 
PE2 "C1'" "H1'2" SING N N 26 
PE2 N9    C8     SING Y N 27 
PE2 N2    HN21   SING N N 28 
PE2 N2    HN22   SING N N 29 
PE2 N1    C6     SING N N 30 
PE2 N1    HN1    SING N N 31 
PE2 C6    O6     DOUB N N 32 
PE2 N7    C8     DOUB Y N 33 
PE2 C8    H8     SING N N 34 
# 
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 
PE2 SMILES           ACDLabs              10.04 O=C1c2ncn(c2N=C(N1)N)CCC(CO)CO                                                                                       
PE2 InChI            InChI                1.02b InChI=1/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18)/f/h14H,11H2 
PE2 InChIKey         InChI                1.02b JNTOCHDNEULJHD-CBSFVCJOCV                                                                                            
PE2 SMILES_CANONICAL CACTVS               3.341 NC1=Nc2n(CCC(CO)CO)cnc2C(=O)N1                                                                                       
PE2 SMILES           CACTVS               3.341 NC1=Nc2n(CCC(CO)CO)cnc2C(=O)N1                                                                                       
PE2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1nc2c(n1CCC(CO)CO)N=C(NC2=O)N                                                                                       
PE2 SMILES           "OpenEye OEToolkits" 1.5.0 c1nc2c(n1CCC(CO)CO)N=C(NC2=O)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 
PE2 "SYSTEMATIC NAME" ACDLabs              10.04 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1,9-dihydro-6H-purin-6-one 
PE2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one             
# 
