data_2KU # _chem_comp.id 2KU _chem_comp.name "N-(3-METHOXYPROPYL)-9H-PURIN-6-AMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type ? _chem_comp.formula "C9 H13 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-25 _chem_comp.pdbx_modified_date 2011-06-10 _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 207.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2KU _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2YEH _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 2KU C15 C15 C 0 1 N N N 34.004 7.513 23.417 6.483 0.025 -0.000 C15 2KU 1 2KU C13 C13 C 0 1 N N N 34.856 9.692 23.411 4.097 0.253 -0.000 C13 2KU 2 2KU C12 C12 C 0 1 N N N 34.359 11.128 23.592 2.801 -0.559 0.000 C12 2KU 3 2KU C11 C11 C 0 1 N N N 32.855 11.155 23.874 1.603 0.393 -0.000 C11 2KU 4 2KU N1 N1 N 0 1 Y N N 31.205 9.698 26.721 -0.927 1.590 -0.000 N1 2KU 5 2KU C2 C2 C 0 1 Y N N 30.020 9.703 27.319 -2.089 2.218 -0.001 C2 2KU 6 2KU N3 N3 N 0 1 Y N N 28.929 10.125 26.692 -3.239 1.576 -0.001 N3 2KU 7 2KU C4 C4 C 0 1 Y N N 28.998 10.559 25.427 -3.273 0.247 -0.001 C4 2KU 8 2KU C5 C5 C 0 1 Y N N 30.211 10.567 24.779 -2.062 -0.467 -0.000 C5 2KU 9 2KU C6 C6 C 0 1 Y N N 31.333 10.122 25.455 -0.862 0.263 -0.000 C6 2KU 10 2KU N10 N10 N 0 1 N N N 32.521 10.116 24.858 0.361 -0.385 0.000 N10 2KU 11 2KU N7 N7 N 0 1 Y N N 30.011 11.037 23.554 -2.376 -1.785 0.001 N7 2KU 12 2KU C8 C8 C 0 1 Y N N 28.711 11.319 23.430 -3.671 -1.922 0.001 C8 2KU 13 2KU N9 N9 N 0 1 Y N N 28.091 11.026 24.577 -4.268 -0.697 0.001 N9 2KU 14 2KU O12 O12 O 0 1 N N N 33.768 8.857 22.989 5.216 -0.636 0.000 O12 2KU 15 2KU H151 H151 H 0 0 N N N 33.170 6.873 23.094 6.568 0.649 0.890 H151 2KU 16 2KU H152 H152 H 0 0 N N N 34.941 7.146 22.973 7.280 -0.719 0.000 H152 2KU 17 2KU H153 H153 H 0 0 N N N 34.083 7.486 24.514 6.568 0.648 -0.890 H153 2KU 18 2KU H131 H131 H 0 0 N N N 35.649 9.672 22.649 4.132 0.881 -0.890 H131 2KU 19 2KU H132 H132 H 0 0 N N N 35.255 9.319 24.366 4.132 0.882 0.890 H132 2KU 20 2KU H121 H121 H 0 0 N N N 34.890 11.586 24.439 2.766 -1.188 -0.890 H121 2KU 21 2KU H122 H122 H 0 0 N N N 34.561 11.695 22.671 2.766 -1.187 0.890 H122 2KU 22 2KU H111 H111 H 0 0 N N N 32.575 12.141 24.273 1.638 1.021 0.890 H111 2KU 23 2KU H112 H112 H 0 0 N N N 32.304 10.967 22.941 1.638 1.021 -0.890 H112 2KU 24 2KU H10 H10 H 0 1 N N N 32.583 9.244 24.372 0.396 -1.355 0.000 H10 2KU 25 2KU H2 H2 H 0 1 N N N 29.942 9.356 28.339 -2.097 3.297 -0.001 H2 2KU 26 2KU H9 H9 H 0 1 N N N 27.115 11.139 24.763 -5.223 -0.524 0.001 H9 2KU 27 2KU H8 H8 H 0 1 N N N 28.238 11.719 22.546 -4.194 -2.866 0.002 H8 2KU 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 2KU C15 O12 SING N N 1 2KU C13 C12 SING N N 2 2KU C13 O12 SING N N 3 2KU C12 C11 SING N N 4 2KU C11 N10 SING N N 5 2KU N1 C2 SING Y N 6 2KU N1 C6 DOUB Y N 7 2KU C2 N3 DOUB Y N 8 2KU N3 C4 SING Y N 9 2KU C4 C5 DOUB Y N 10 2KU C4 N9 SING Y N 11 2KU C5 C6 SING Y N 12 2KU C5 N7 SING Y N 13 2KU C6 N10 SING N N 14 2KU N7 C8 DOUB Y N 15 2KU C8 N9 SING Y N 16 2KU C15 H151 SING N N 17 2KU C15 H152 SING N N 18 2KU C15 H153 SING N N 19 2KU C13 H131 SING N N 20 2KU C13 H132 SING N N 21 2KU C12 H121 SING N N 22 2KU C12 H122 SING N N 23 2KU C11 H111 SING N N 24 2KU C11 H112 SING N N 25 2KU N10 H10 SING N N 26 2KU C2 H2 SING N N 27 2KU N9 H9 SING N N 28 2KU C8 H8 SING N N 29 # 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 2KU SMILES ACDLabs 12.01 "n2c1c(ncn1)c(nc2)NCCCOC" 2KU SMILES_CANONICAL CACTVS 3.370 "COCCCNc1ncnc2[nH]cnc12" 2KU SMILES CACTVS 3.370 "COCCCNc1ncnc2[nH]cnc12" 2KU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COCCCNc1c2c([nH]cn2)ncn1" 2KU SMILES "OpenEye OEToolkits" 1.7.0 "COCCCNc1c2c([nH]cn2)ncn1" 2KU InChI InChI 1.03 "InChI=1S/C9H13N5O/c1-15-4-2-3-10-8-7-9(12-5-11-7)14-6-13-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14)" 2KU InChIKey InChI 1.03 BUGJFSHIPBSLKT-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 2KU "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-methoxypropyl)-9H-purin-6-amine" 2KU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "N-(3-methoxypropyl)-9H-purin-6-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2KU "Create component" 2011-03-25 EBI 2KU "Modify aromatic_flag" 2011-06-04 RCSB 2KU "Modify descriptor" 2011-06-04 RCSB #