data_ARP
# 
_chem_comp.id                                    ARP 
_chem_comp.name                                  "9-HYDROXYPROPYLADENINE, R-ISOMER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-05-24 
_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                        193.206 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ARP 
_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        1E2I 
_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 
ARP C7   C7   C 0 1 N N N 19.657 20.465 9.523  -0.194 -0.874 2.084  C7   ARP 1  
ARP C8   C8   C 0 1 N N R 18.274 20.950 10.017 -0.367 0.428  2.867  C8   ARP 2  
ARP O1   O1   O 0 1 N N N 17.438 19.807 10.026 0.901  1.067  3.014  O1   ARP 3  
ARP C9   C9   C 0 1 N N N 17.656 22.006 9.109  -0.947 0.119  4.249  C9   ARP 4  
ARP C4   C4   C 0 1 Y N N 20.683 22.802 9.866  -0.356 -0.313 -0.378 C4   ARP 5  
ARP C3   C3   C 0 1 Y N N 22.009 23.252 10.070 0.593  -0.090 -1.389 C3   ARP 6  
ARP C2   C2   C 0 1 Y N N 22.234 24.642 10.225 0.128  0.211  -2.680 C2   ARP 7  
ARP N2   N2   N 0 1 Y N N 21.158 25.479 10.170 -1.183 0.277  -2.882 N2   ARP 8  
ARP C1   C1   C 0 1 Y N N 19.901 24.964 9.967  -2.038 0.064  -1.899 C1   ARP 9  
ARP N5   N5   N 0 1 N N N 23.489 25.207 10.433 1.016  0.436  -3.718 N5   ARP 10 
ARP N4   N4   N 0 1 Y N N 20.762 21.402 9.747  0.359  -0.579 0.761  N4   ARP 11 
ARP N3   N3   N 0 1 Y N N 22.874 22.138 10.074 1.816  -0.237 -0.827 N3   ARP 12 
ARP C6   C6   C 0 1 Y N N 22.131 21.044 9.881  1.682  -0.524 0.434  C6   ARP 13 
ARP N1   N1   N 0 1 Y N N 19.603 23.659 9.810  -1.648 -0.221 -0.674 N1   ARP 14 
ARP H72  2H7  H 0 1 N N N 19.898 19.472 9.970  0.484  -1.535 2.623  H72  ARP 15 
ARP H71  1H7  H 0 1 N N N 19.603 20.185 8.445  -1.163 -1.362 1.972  H71  ARP 16 
ARP H8   H8   H 0 1 N N N 18.386 21.422 11.020 -1.046 1.088  2.328  H8   ARP 17 
ARP H1   H1   H 0 1 N N N 16.588 20.104 10.329 1.470  0.451  3.495  H1   ARP 18 
ARP H93  3H9  H 0 1 N N N 16.658 22.355 9.465  -1.070 1.048  4.807  H93  ARP 19 
ARP H92  2H9  H 0 1 N N N 18.351 22.865 8.966  -1.915 -0.368 4.137  H92  ARP 20 
ARP H91  1H9  H 0 1 N N N 17.598 21.642 8.056  -0.268 -0.540 4.788  H91  ARP 21 
ARP H1C1 1H1C H 0 0 N N N 19.050 25.664 9.926  -3.096 0.127  -2.106 H1C1 ARP 22 
ARP H52  2H5  H 0 1 N N N 23.651 26.207 10.544 0.683  0.643  -4.605 H52  ARP 23 
ARP H51  1H5  H 0 1 N N N 24.090 24.888 9.673  1.972  0.385  -3.558 H51  ARP 24 
ARP H6   H6   H 0 1 N N N 22.567 20.031 9.839  2.497  -0.693 1.122  H6   ARP 25 
# 
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 
ARP C7 C8   SING N N 1  
ARP C7 N4   SING N N 2  
ARP C7 H72  SING N N 3  
ARP C7 H71  SING N N 4  
ARP C8 O1   SING N N 5  
ARP C8 C9   SING N N 6  
ARP C8 H8   SING N N 7  
ARP O1 H1   SING N N 8  
ARP C9 H93  SING N N 9  
ARP C9 H92  SING N N 10 
ARP C9 H91  SING N N 11 
ARP C4 C3   DOUB Y N 12 
ARP C4 N4   SING Y N 13 
ARP C4 N1   SING Y N 14 
ARP C3 C2   SING Y N 15 
ARP C3 N3   SING Y N 16 
ARP C2 N2   DOUB Y N 17 
ARP C2 N5   SING N N 18 
ARP N2 C1   SING Y N 19 
ARP C1 N1   DOUB Y N 20 
ARP C1 H1C1 SING N N 21 
ARP N5 H52  SING N N 22 
ARP N5 H51  SING N N 23 
ARP N4 C6   SING Y N 24 
ARP N3 C6   DOUB Y N 25 
ARP C6 H6   SING N N 26 
# 
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 
ARP SMILES           ACDLabs              10.04 n1c(c2ncn(c2nc1)CC(O)C)N                                                                               
ARP InChI            InChI                1.02b InChI=1/C8H11N5O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-5,14H,2H2,1H3,(H2,9,10,11)/t5-/m1/s1/f/h9H2 
ARP InChIKey         InChI                1.02b MJZYTEBKXLVLMY-ZQLZEWFXDV                                                                              
ARP SMILES_CANONICAL CACTVS               3.341 C[C@@H](O)Cn1cnc2c(N)ncnc12                                                                            
ARP SMILES           CACTVS               3.341 C[CH](O)Cn1cnc2c(N)ncnc12                                                                              
ARP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H](Cn1cnc2c1ncnc2N)O                                                                               
ARP SMILES           "OpenEye OEToolkits" 1.5.0 CC(Cn1cnc2c1ncnc2N)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 
ARP "SYSTEMATIC NAME" ACDLabs              10.04 (2R)-1-(6-amino-9H-purin-9-yl)propan-2-ol 
ARP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R)-1-(6-aminopurin-9-yl)propan-2-ol     
# 
