data_APS # _chem_comp.id APS _chem_comp.name "9-HYDROXYPROPYLADENINE, S-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 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 193.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code APS _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 APS C7 C7 C 0 1 N N N 19.674 20.420 9.523 0.420 -0.825 2.145 C7 APS 1 APS C8 C8 C 0 1 N N S 18.294 20.973 10.028 0.085 0.437 2.942 C8 APS 2 APS O1 O1 O 0 1 N N N 17.697 21.966 9.034 -1.033 1.094 2.344 O1 APS 3 APS C9 C9 C 0 1 N N N 17.455 19.840 10.112 -0.257 0.055 4.383 C9 APS 4 APS C4 C4 C 0 1 Y N N 20.660 22.796 9.864 -0.132 -0.367 -0.281 C4 APS 5 APS C3 C3 C 0 1 Y N N 21.973 23.247 10.066 0.631 0.012 -1.398 C3 APS 6 APS C2 C2 C 0 1 Y N N 22.229 24.642 10.225 -0.029 0.186 -2.625 C2 APS 7 APS N2 N2 N 0 1 Y N N 21.178 25.494 10.174 -1.343 -0.010 -2.671 N2 APS 8 APS C1 C1 C 0 1 Y N N 19.923 24.969 9.971 -2.020 -0.362 -1.593 C1 APS 9 APS N5 N5 N 0 1 N N N 23.541 25.005 10.420 0.670 0.554 -3.761 N5 APS 10 APS N4 N4 N 0 1 Y N N 20.758 21.402 9.748 0.748 -0.459 0.765 N4 APS 11 APS N3 N3 N 0 1 Y N N 22.872 22.165 10.077 1.916 0.121 -0.984 N3 APS 12 APS C6 C6 C 0 1 Y N N 22.132 21.049 9.883 1.987 -0.155 0.285 C6 APS 13 APS N1 N1 N 0 1 Y N N 19.597 23.669 9.812 -1.443 -0.536 -0.422 N1 APS 14 APS H72 2H7 H 0 1 N N N 19.913 19.432 9.982 1.273 -1.327 2.602 H72 APS 15 APS H71 1H7 H 0 1 N N N 19.622 20.103 8.455 -0.439 -1.495 2.149 H71 APS 16 APS H8 H8 H 0 1 N N N 18.406 21.508 10.999 0.945 1.107 2.938 H8 APS 17 APS H1 H1 H 0 1 N N N 16.862 22.300 9.339 -1.770 0.469 2.367 H1 APS 18 APS H93 3H9 H 0 1 N N N 16.475 20.232 10.470 -0.496 0.955 4.950 H93 APS 19 APS H92 2H9 H 0 1 N N N 17.388 19.256 9.164 -1.117 -0.614 4.386 H92 APS 20 APS H91 1H9 H 0 1 N N N 17.869 19.017 10.740 0.595 -0.446 4.839 H91 APS 21 APS H1C1 1H1C H 0 0 N N N 19.076 25.675 9.930 -3.086 -0.512 -1.674 H1C1 APS 22 APS H52 2H5 H 0 1 N N N 23.724 26.002 10.533 0.202 0.671 -4.602 H52 APS 23 APS H51 1H5 H 0 1 N N N 24.116 24.634 9.663 1.629 0.695 -3.715 H51 APS 24 APS H6 H6 H 0 1 N N N 22.568 20.037 9.842 2.894 -0.144 0.872 H6 APS 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 APS C7 C8 SING N N 1 APS C7 N4 SING N N 2 APS C7 H72 SING N N 3 APS C7 H71 SING N N 4 APS C8 O1 SING N N 5 APS C8 C9 SING N N 6 APS C8 H8 SING N N 7 APS O1 H1 SING N N 8 APS C9 H93 SING N N 9 APS C9 H92 SING N N 10 APS C9 H91 SING N N 11 APS C4 C3 DOUB Y N 12 APS C4 N4 SING Y N 13 APS C4 N1 SING Y N 14 APS C3 C2 SING Y N 15 APS C3 N3 SING Y N 16 APS C2 N2 DOUB Y N 17 APS C2 N5 SING N N 18 APS N2 C1 SING Y N 19 APS C1 N1 DOUB Y N 20 APS C1 H1C1 SING N N 21 APS N5 H52 SING N N 22 APS N5 H51 SING N N 23 APS N4 C6 SING Y N 24 APS N3 C6 DOUB Y N 25 APS 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 APS SMILES ACDLabs 10.04 "n1c(c2ncn(c2nc1)CC(O)C)N" APS SMILES_CANONICAL CACTVS 3.341 "C[C@H](O)Cn1cnc2c(N)ncnc12" APS SMILES CACTVS 3.341 "C[CH](O)Cn1cnc2c(N)ncnc12" APS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](Cn1cnc2c1ncnc2N)O" APS SMILES "OpenEye OEToolkits" 1.5.0 "CC(Cn1cnc2c1ncnc2N)O" APS InChI InChI 1.03 "InChI=1S/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-/m0/s1" APS InChIKey InChI 1.03 MJZYTEBKXLVLMY-YFKPBYRVSA-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 APS "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-1-(6-amino-9H-purin-9-yl)propan-2-ol" APS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-1-(6-aminopurin-9-yl)propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site APS "Create component" 2000-05-24 EBI APS "Modify descriptor" 2011-06-04 RCSB #