data_PPZ
# 
_chem_comp.id                                    PPZ 
_chem_comp.name                                  2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 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                     2001-03-06 
_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                        229.238 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PPZ 
_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        1I5V 
_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 
PPZ C4  C4  C 0 1 Y N N -8.725  -3.934 0.769  1.007  -0.042 -1.030 C4  PPZ 1  
PPZ C5  C5  C 0 1 Y N N -9.737  -3.798 -0.188 0.075  0.072  0.016  C5  PPZ 2  
PPZ N7  N7  N 0 1 Y N N -9.160  -3.770 -1.459 -1.148 0.149  -0.534 N7  PPZ 3  
PPZ C8  C8  C 0 1 Y N N -7.819  -4.061 -1.301 -1.044 0.081  -1.853 C8  PPZ 4  
PPZ C13 C13 C 0 1 Y N N -6.787  -4.309 -2.220 -2.025 0.111  -2.868 C13 PPZ 5  
PPZ C12 C12 C 0 1 Y N N -5.557  -4.787 -1.752 -1.644 0.023  -4.169 C12 PPZ 6  
PPZ C11 C11 C 0 1 Y N N -5.370  -4.984 -0.376 -0.280 -0.098 -4.489 C11 PPZ 7  
PPZ C10 C10 C 0 1 Y N N -6.379  -4.645 0.540  0.647  -0.127 -3.511 C10 PPZ 8  
PPZ N9  N9  N 0 1 Y N N -7.591  -4.211 0.049  0.280  -0.038 -2.197 N9  PPZ 9  
PPZ C6  C6  C 0 1 Y N N -11.049 -3.764 0.311  0.562  0.099  1.338  C6  PPZ 10 
PPZ N6  N6  N 0 1 N N N -12.120 -3.975 -0.537 -0.305 0.216  2.411  N6  PPZ 11 
PPZ N1  N1  N 0 1 Y N N -11.239 -3.725 1.639  1.872  0.005  1.531  N1  PPZ 12 
PPZ C2  C2  C 0 1 Y N N -10.177 -3.788 2.441  2.708  -0.106 0.514  C2  PPZ 13 
PPZ N3  N3  N 0 1 Y N N -8.894  -3.919 2.115  2.301  -0.130 -0.736 N3  PPZ 14 
PPZ C61 C61 C 0 1 N N N -12.037 -4.339 -1.942 0.219  0.237  3.778  C61 PPZ 15 
PPZ C7  C7  C 0 1 N N N -11.069 -5.512 -2.134 -0.940 0.372  4.767  C7  PPZ 16 
PPZ O8  O8  O 0 1 N N N -11.695 -6.756 -1.901 -1.829 -0.735 4.614  O8  PPZ 17 
PPZ H13 H13 H 0 1 N N N -6.972  -4.214 -3.279 -3.071 0.206  -2.613 H13 PPZ 18 
PPZ H12 H12 H 0 1 N N N -4.768  -5.026 -2.452 -2.385 0.046  -4.954 H12 PPZ 19 
PPZ H11 H11 H 0 1 N N N -4.445  -5.416 -0.024 0.024  -0.169 -5.522 H11 PPZ 20 
PPZ H10 H10 H 0 1 N N N -6.237  -4.778 1.604  1.692  -0.220 -3.769 H10 PPZ 21 
PPZ H6  H6  H 0 1 N N N -13.035 -3.928 -0.115 -1.260 0.284  2.256  H6  PPZ 22 
PPZ H2  H2  H 0 1 N N N -10.389 -3.757 3.499  3.766  -0.179 0.717  H2  PPZ 23 
PPZ H61 1H6 H 0 1 N N N -11.385 -3.613 -2.431 0.896  1.082  3.895  H61 PPZ 24 
PPZ H62 2H6 H 0 1 N N N -13.015 -4.465 -2.407 0.757  -0.690 3.975  H62 PPZ 25 
PPZ H71 1H7 H 0 1 N N N -10.640 -5.501 -3.137 -1.479 1.300  4.570  H71 PPZ 26 
PPZ H72 2H7 H 0 1 N N N -10.213 -5.399 -1.452 -0.550 0.388  5.785  H72 PPZ 27 
PPZ H8  H8  H 0 1 N N N -12.094 -6.736 -1.026 -2.543 -0.611 5.254  H8  PPZ 28 
# 
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 
PPZ C4  C5  DOUB Y N 1  
PPZ C4  N9  SING Y N 2  
PPZ C4  N3  SING Y N 3  
PPZ C5  N7  SING Y N 4  
PPZ C5  C6  SING Y N 5  
PPZ N7  C8  DOUB Y N 6  
PPZ C8  C13 SING Y N 7  
PPZ C8  N9  SING Y N 8  
PPZ C13 C12 DOUB Y N 9  
PPZ C13 H13 SING N N 10 
PPZ C12 C11 SING Y N 11 
PPZ C12 H12 SING N N 12 
PPZ C11 C10 DOUB Y N 13 
PPZ C11 H11 SING N N 14 
PPZ C10 N9  SING Y N 15 
PPZ C10 H10 SING N N 16 
PPZ C6  N6  SING N N 17 
PPZ C6  N1  DOUB Y N 18 
PPZ N6  C61 SING N N 19 
PPZ N6  H6  SING N N 20 
PPZ N1  C2  SING Y N 21 
PPZ C2  N3  DOUB Y N 22 
PPZ C2  H2  SING N N 23 
PPZ C61 C7  SING N N 24 
PPZ C61 H61 SING N N 25 
PPZ C61 H62 SING N N 26 
PPZ C7  O8  SING N N 27 
PPZ C7  H71 SING N N 28 
PPZ C7  H72 SING N N 29 
PPZ O8  H8  SING N N 30 
# 
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 
PPZ SMILES           ACDLabs              10.04 OCCNc3ncnc2c3nc1ccccn12                                                                                     
PPZ InChI            InChI                1.02b InChI=1/C11H11N5O/c17-6-4-12-10-9-11(14-7-13-10)16-5-2-1-3-8(16)15-9/h1-3,5,7,17H,4,6H2,(H,12,13,14)/f/h12H 
PPZ InChIKey         InChI                1.02b QBILBVYKWQWDQJ-XWKXFZRBCD                                                                                   
PPZ SMILES_CANONICAL CACTVS               3.341 OCCNc1ncnc2n3ccccc3nc12                                                                                     
PPZ SMILES           CACTVS               3.341 OCCNc1ncnc2n3ccccc3nc12                                                                                     
PPZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccn2c(c1)nc3c2ncnc3NCCO                                                                                   
PPZ SMILES           "OpenEye OEToolkits" 1.5.0 c1ccn2c(c1)nc3c2ncnc3NCCO                                                                                   
# 
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 
PPZ "SYSTEMATIC NAME" ACDLabs              10.04 2-(pyrido[1,2-e]purin-4-ylamino)ethanol   
PPZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(purino[9,8-a]pyridin-4-ylamino)ethanol 
# 
