data_3P1 # _chem_comp.id 3P1 _chem_comp.name "8-[(quinolin-2-ylmethyl)amino]adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H21 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-25 _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 423.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3P1 _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 3LDP _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 3P1 N1 N1 N 0 1 Y N N -6.039 1.131 -35.958 -4.555 3.190 0.389 N1 3P1 1 3P1 C2 C2 C 0 1 Y N N -6.598 0.067 -36.541 -4.922 1.921 0.377 C2 3P1 2 3P1 N3 N3 N 0 1 Y N N -5.878 -0.769 -37.277 -4.056 0.937 0.244 N3 3P1 3 3P1 C4 C4 C 0 1 Y N N -4.744 1.373 -36.101 -3.278 3.538 0.266 C4 3P1 4 3P1 N5 N5 N 0 1 Y N N -3.619 -1.239 -38.117 -1.632 0.415 -0.036 N5 3P1 5 3P1 C6 C6 C 0 1 Y N N -2.461 -0.597 -37.956 -0.561 1.262 -0.117 C6 3P1 6 3P1 N7 N7 N 0 1 Y N N -2.678 0.481 -37.172 -0.969 2.503 -0.023 N7 3P1 7 3P1 C8 C8 C 0 1 Y N N -3.971 0.507 -36.855 -2.318 2.523 0.122 C8 3P1 8 3P1 C9 C9 C 0 1 Y N N -4.563 -0.565 -37.445 -2.759 1.189 0.116 C9 3P1 9 3P1 C10 C10 C 0 1 N N R -3.828 -2.473 -38.908 -1.587 -1.048 -0.100 C10 3P1 10 3P1 O11 O11 O 0 1 N N N -2.780 -3.419 -38.620 -2.646 -1.547 -0.946 O11 3P1 11 3P1 C12 C12 C 0 1 N N R -2.784 -4.360 -39.788 -2.826 -2.926 -0.556 C12 3P1 12 3P1 C13 C13 C 0 1 N N S -3.413 -3.568 -40.955 -2.707 -2.920 0.984 C13 3P1 13 3P1 C14 C14 C 0 1 N N R -3.629 -2.186 -40.381 -1.873 -1.656 1.291 C14 3P1 14 3P1 N15 N15 N 0 1 N N N -4.201 2.448 -35.529 -2.903 4.872 0.280 N15 3P1 15 3P1 N16 N16 N 0 1 N N N -1.308 -0.943 -38.492 0.753 0.868 -0.273 N16 3P1 16 3P1 C17 C17 C 0 1 N N N -0.130 -0.082 -38.310 1.816 1.874 -0.346 C17 3P1 17 3P1 C18 C18 C 0 1 Y N N 0.075 0.787 -39.548 3.146 1.188 -0.517 C18 3P1 18 3P1 N19 N19 N 0 1 Y N N 0.850 1.904 -39.467 3.786 0.762 0.546 N19 3P1 19 3P1 C20 C20 C 0 1 Y N N -0.328 1.206 -41.897 4.866 0.398 -1.974 C20 3P1 20 3P1 C21 C21 C 0 1 Y N N -0.521 0.421 -40.771 3.662 1.017 -1.800 C21 3P1 21 3P1 C22 C22 C 0 1 Y N N 0.459 2.341 -41.803 5.553 -0.053 -0.830 C22 3P1 22 3P1 C23 C23 C 0 1 Y N N 1.052 2.685 -40.565 4.968 0.148 0.445 C23 3P1 23 3P1 C24 C24 C 0 1 Y N N 1.849 3.838 -40.469 5.653 -0.301 1.589 C24 3P1 24 3P1 C25 C25 C 0 1 Y N N 2.061 4.638 -41.603 6.858 -0.918 1.455 C25 3P1 25 3P1 C26 C26 C 0 1 Y N N 1.471 4.289 -42.830 7.430 -1.115 0.200 C26 3P1 26 3P1 C27 C27 C 0 1 Y N N 0.667 3.143 -42.926 6.798 -0.693 -0.930 C27 3P1 27 3P1 C28 C28 C 0 1 N N N -1.373 -4.758 -40.131 -4.208 -3.424 -0.984 C28 3P1 28 3P1 O29 O29 O 0 1 N N N -0.528 -3.619 -40.040 -4.280 -3.462 -2.411 O29 3P1 29 3P1 O30 O30 O 0 1 N N N -4.678 -4.151 -41.294 -2.026 -4.091 1.438 O30 3P1 30 3P1 O31 O31 O 0 1 N N N -4.833 -1.581 -40.948 -0.651 -2.009 1.944 O31 3P1 31 3P1 H2 H2 H 0 1 N N N -7.654 -0.116 -36.411 -5.970 1.682 0.479 H2 3P1 32 3P1 H10 H10 H 0 1 N N N -4.836 -2.842 -38.667 -0.617 -1.381 -0.470 H10 3P1 33 3P1 H12 H12 H 0 1 N N N -3.344 -5.282 -39.572 -2.047 -3.549 -0.995 H12 3P1 34 3P1 H13 H13 H 0 1 N N N -2.790 -3.562 -41.861 -3.693 -2.848 1.443 H13 3P1 35 3P1 H14 H14 H 0 1 N N N -2.806 -1.487 -40.589 -2.446 -0.959 1.902 H14 3P1 36 3P1 HN15 HN15 H 0 0 N N N -4.907 2.956 -35.036 -3.575 5.563 0.380 HN15 3P1 37 3P1 HN1A HN1A H 0 0 N N N -3.488 2.161 -34.889 -1.967 5.113 0.190 HN1A 3P1 38 3P1 HN16 HN16 H 0 0 N N N -1.070 -1.828 -38.093 0.973 -0.075 -0.335 HN16 3P1 39 3P1 H17 H17 H 0 1 N N N -0.283 0.564 -37.433 1.635 2.533 -1.196 H17 3P1 40 3P1 H17A H17A H 0 0 N N N 0.760 -0.710 -38.155 1.824 2.461 0.572 H17A 3P1 41 3P1 H20 H20 H 0 1 N N N -0.786 0.935 -42.837 5.283 0.260 -2.961 H20 3P1 42 3P1 H21 H21 H 0 1 N N N -1.128 -0.470 -40.831 3.109 1.375 -2.656 H21 3P1 43 3P1 H24 H24 H 0 1 N N N 2.298 4.108 -39.525 5.223 -0.156 2.569 H24 3P1 44 3P1 H25 H25 H 0 1 N N N 2.678 5.522 -41.533 7.379 -1.261 2.337 H25 3P1 45 3P1 H26 H26 H 0 1 N N N 1.637 4.905 -43.702 8.388 -1.607 0.123 H26 3P1 46 3P1 H27 H27 H 0 1 N N N 0.209 2.882 -43.869 7.252 -0.851 -1.897 H27 3P1 47 3P1 H28 H28 H 0 1 N N N -1.027 -5.529 -39.427 -4.374 -4.424 -0.585 H28 3P1 48 3P1 H28A H28A H 0 0 N N N -1.342 -5.157 -41.155 -4.973 -2.748 -0.600 H28A 3P1 49 3P1 HO29 HO29 H 0 0 N N N 0.363 -3.867 -40.256 -5.131 -3.770 -2.753 HO29 3P1 50 3P1 HO30 HO30 H 0 0 N N N -5.068 -3.666 -42.012 -2.477 -4.918 1.217 HO30 3P1 51 3P1 HO31 HO31 H 0 0 N N N -4.695 -1.406 -41.872 -0.774 -2.450 2.796 HO31 3P1 52 # 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 3P1 C2 N1 DOUB Y N 1 3P1 C4 N1 SING Y N 2 3P1 N3 C2 SING Y N 3 3P1 C2 H2 SING N N 4 3P1 C9 N3 DOUB Y N 5 3P1 C8 C4 DOUB Y N 6 3P1 C4 N15 SING N N 7 3P1 C10 N5 SING N N 8 3P1 N5 C6 SING Y N 9 3P1 N5 C9 SING Y N 10 3P1 N16 C6 SING N N 11 3P1 C6 N7 DOUB Y N 12 3P1 N7 C8 SING Y N 13 3P1 C9 C8 SING Y N 14 3P1 C14 C10 SING N N 15 3P1 C10 O11 SING N N 16 3P1 C10 H10 SING N N 17 3P1 C12 O11 SING N N 18 3P1 C13 C12 SING N N 19 3P1 C28 C12 SING N N 20 3P1 C12 H12 SING N N 21 3P1 O30 C13 SING N N 22 3P1 C13 C14 SING N N 23 3P1 C13 H13 SING N N 24 3P1 O31 C14 SING N N 25 3P1 C14 H14 SING N N 26 3P1 N15 HN15 SING N N 27 3P1 N15 HN1A SING N N 28 3P1 N16 C17 SING N N 29 3P1 N16 HN16 SING N N 30 3P1 C18 C17 SING N N 31 3P1 C17 H17 SING N N 32 3P1 C17 H17A SING N N 33 3P1 C21 C18 DOUB Y N 34 3P1 C18 N19 SING Y N 35 3P1 C23 N19 DOUB Y N 36 3P1 C20 C22 DOUB Y N 37 3P1 C20 C21 SING Y N 38 3P1 C20 H20 SING N N 39 3P1 C21 H21 SING N N 40 3P1 C27 C22 SING Y N 41 3P1 C22 C23 SING Y N 42 3P1 C23 C24 SING Y N 43 3P1 C25 C24 DOUB Y N 44 3P1 C24 H24 SING N N 45 3P1 C26 C25 SING Y N 46 3P1 C25 H25 SING N N 47 3P1 C27 C26 DOUB Y N 48 3P1 C26 H26 SING N N 49 3P1 C27 H27 SING N N 50 3P1 C28 O29 SING N N 51 3P1 C28 H28 SING N N 52 3P1 C28 H28A SING N N 53 3P1 O29 HO29 SING N N 54 3P1 O30 HO30 SING N N 55 3P1 O31 HO31 SING N N 56 # 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 3P1 SMILES_CANONICAL CACTVS 3.352 "Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc5ccccc5n4)nc12" 3P1 SMILES CACTVS 3.352 "Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc5ccccc5n4)nc12" 3P1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)ccc(n2)CNc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)N" 3P1 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)ccc(n2)CNc3nc4c(ncnc4n3C5C(C(C(O5)CO)O)O)N" 3P1 InChI InChI 1.03 "InChI=1S/C20H21N7O4/c21-17-14-18(24-9-23-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)22-7-11-6-5-10-3-1-2-4-12(10)25-11/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,22,26)(H2,21,23,24)/t13-,15-,16-,19-/m1/s1" 3P1 InChIKey InChI 1.03 NAHSCHKAPXMNFP-NVQRDWNXSA-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 3P1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R,3R,4S,5R)-2-[6-azanyl-8-(quinolin-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3P1 "Create component" 2010-01-25 RCSB 3P1 "Modify aromatic_flag" 2011-06-04 RCSB 3P1 "Modify descriptor" 2011-06-04 RCSB #