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 2011-06-04 _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 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" PPZ InChI InChI 1.03 "InChI=1S/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)" PPZ InChIKey InChI 1.03 QBILBVYKWQWDQJ-UHFFFAOYSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site PPZ "Create component" 2001-03-06 RCSB PPZ "Modify descriptor" 2011-06-04 RCSB #