data_1OR # _chem_comp.id 1OR _chem_comp.name "(2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 N5 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-04-12 _chem_comp.pdbx_modified_date 2013-09-13 _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 413.365 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1OR _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 4JVA _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 1OR P P P 0 1 N N N -7.439 12.682 8.071 5.719 -0.016 0.697 P 1OR 1 1OR O1P O1P O 0 1 N N N -8.642 12.872 8.902 6.989 0.910 0.349 O1P 1OR 2 1OR O2P O2P O 0 1 N N N -7.425 11.254 7.667 5.866 -0.587 2.055 O2P 1OR 3 1OR "C5'" "C5'" C 0 1 N N N -4.820 13.062 8.391 4.295 -1.804 -0.673 "C5'" 1OR 4 1OR "O5'" "O5'" O 0 1 N N N -6.145 13.110 8.893 5.586 -1.209 -0.395 "O5'" 1OR 5 1OR "C4'" "C4'" C 0 1 N N R -4.832 14.108 7.293 3.334 -0.659 -0.927 "C4'" 1OR 6 1OR "O4'" "O4'" O 0 1 N N N -3.587 14.266 6.550 1.998 -1.014 -1.274 "O4'" 1OR 7 1OR "C3'" "C3'" C 0 1 N N S -5.927 13.770 6.291 3.133 0.136 0.391 "C3'" 1OR 8 1OR "O3'" "O3'" O 0 1 N N N -7.243 13.697 6.839 4.347 0.863 0.606 "O3'" 1OR 9 1OR "C2'" "C2'" C 0 1 N N R -5.532 14.701 5.148 1.924 1.006 0.024 "C2'" 1OR 10 1OR "O2'" "O2'" O 0 1 N N N -5.973 16.040 5.185 2.352 2.266 -0.497 "O2'" 1OR 11 1OR "C1'" "C1'" C 0 1 N N R -4.004 14.687 5.210 1.213 0.185 -1.060 "C1'" 1OR 12 1OR N1 N1 N 0 1 Y N N -3.853 10.270 2.097 -3.762 1.622 -0.651 N1 1OR 13 1OR C2 C2 C 0 1 Y N N -4.680 10.462 3.156 -2.749 2.292 -1.170 C2 1OR 14 1OR N3 N3 N 0 1 Y N N -4.640 11.600 3.866 -1.526 1.806 -1.210 N3 1OR 15 1OR C4 C4 C 0 1 Y N N -3.770 12.645 3.578 -1.261 0.599 -0.720 C4 1OR 16 1OR C5 C5 C 0 1 Y N N -2.893 12.449 2.456 -2.305 -0.154 -0.157 C5 1OR 17 1OR C6 C6 C 0 1 Y N N -2.940 11.226 1.702 -3.593 0.408 -0.138 C6 1OR 18 1OR N7 N7 N 0 1 Y N N -2.137 13.608 2.369 -1.771 -1.328 0.259 N7 1OR 19 1OR C8 C8 C 0 1 Y N N -2.488 14.434 3.318 -0.497 -1.342 -0.005 C8 1OR 20 1OR N9 N9 N 0 1 Y N N -3.486 13.893 4.086 -0.134 -0.176 -0.610 N9 1OR 21 1OR N6 N6 N 0 1 N N N -2.116 10.996 0.635 -4.661 -0.286 0.404 N6 1OR 22 1OR C26 C26 C 0 1 N N N -0.820 11.702 0.455 -5.899 0.498 0.314 C26 1OR 23 1OR C27 C27 C 0 1 N N N -0.852 12.903 -0.470 -5.888 1.594 1.382 C27 1OR 24 1OR C28 C28 C 0 1 N N N 0.557 13.446 -0.468 -7.230 2.328 1.372 C28 1OR 25 1OR C23 C23 C 0 1 N N N -2.468 9.985 -0.355 -4.819 -1.596 -0.241 C23 1OR 26 1OR C24 C24 C 0 1 N N N -1.749 8.654 0.047 -5.714 -2.486 0.623 C24 1OR 27 1OR C25 C25 C 0 1 N N N -2.698 7.520 0.463 -5.901 -3.841 -0.062 C25 1OR 28 1OR H1 H1 H 0 1 N N N -9.109 12.048 8.977 7.832 0.436 0.347 H1 1OR 29 1OR H2 H2 H 0 1 N N N -4.587 12.066 7.986 4.360 -2.440 -1.555 H2 1OR 30 1OR H3 H3 H 0 1 N N N -4.091 13.319 9.174 3.962 -2.388 0.185 H3 1OR 31 1OR H4 H4 H 0 1 N N N -5.088 15.074 7.753 3.746 -0.000 -1.691 H4 1OR 32 1OR H5 H5 H 0 1 N N N -5.687 12.758 5.933 2.918 -0.527 1.228 H5 1OR 33 1OR H6 H6 H 0 1 N N N -5.841 14.234 4.201 1.273 1.149 0.887 H6 1OR 34 1OR H7 H7 H 0 1 N N N -6.922 16.062 5.147 1.630 2.827 -0.812 H7 1OR 35 1OR H8 H8 H 0 1 N N N -3.669 15.725 5.067 1.156 0.760 -1.985 H8 1OR 36 1OR H9 H9 H 0 1 N N N -5.381 9.687 3.431 -2.930 3.276 -1.576 H9 1OR 37 1OR H10 H10 H 0 1 N N N -2.052 15.409 3.476 0.174 -2.158 0.221 H10 1OR 38 1OR H11 H11 H 0 1 N N N -0.095 10.981 0.049 -5.969 0.954 -0.674 H11 1OR 39 1OR H12 H12 H 0 1 N N N -0.481 12.045 1.444 -6.756 -0.156 0.473 H12 1OR 40 1OR H13 H13 H 0 1 N N N -1.557 13.660 -0.095 -5.727 1.145 2.361 H13 1OR 41 1OR H14 H14 H 0 1 N N N -1.146 12.599 -1.485 -5.086 2.300 1.169 H14 1OR 42 1OR H15 H15 H 0 1 N N N 0.612 14.327 -1.124 -7.222 3.109 2.133 H15 1OR 43 1OR H16 H16 H 0 1 N N N 0.838 13.733 0.556 -7.392 2.778 0.393 H16 1OR 44 1OR H17 H17 H 0 1 N N N 1.248 12.673 -0.835 -8.033 1.622 1.585 H17 1OR 45 1OR H18 H18 H 0 1 N N N -2.133 10.305 -1.353 -5.275 -1.465 -1.222 H18 1OR 46 1OR H19 H19 H 0 1 N N N -3.558 9.834 -0.365 -3.841 -2.066 -0.355 H19 1OR 47 1OR H20 H20 H 0 1 N N N -1.158 8.309 -0.814 -5.248 -2.633 1.597 H20 1OR 48 1OR H21 H21 H 0 1 N N N -1.077 8.867 0.891 -6.685 -2.008 0.754 H21 1OR 49 1OR H22 H22 H 0 1 N N N -2.111 6.628 0.727 -6.539 -4.475 0.553 H22 1OR 50 1OR H23 H23 H 0 1 N N N -3.291 7.839 1.332 -6.367 -3.694 -1.037 H23 1OR 51 1OR H24 H24 H 0 1 N N N -3.372 7.281 -0.373 -4.930 -4.319 -0.193 H24 1OR 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 1OR C27 C28 SING N N 1 1OR C27 C26 SING N N 2 1OR C23 C24 SING N N 3 1OR C23 N6 SING N N 4 1OR C24 C25 SING N N 5 1OR C26 N6 SING N N 6 1OR N6 C6 SING N N 7 1OR C6 N1 DOUB Y N 8 1OR C6 C5 SING Y N 9 1OR N1 C2 SING Y N 10 1OR N7 C5 SING Y N 11 1OR N7 C8 DOUB Y N 12 1OR C5 C4 DOUB Y N 13 1OR C2 N3 DOUB Y N 14 1OR C8 N9 SING Y N 15 1OR C4 N3 SING Y N 16 1OR C4 N9 SING Y N 17 1OR N9 "C1'" SING N N 18 1OR "C2'" "O2'" SING N N 19 1OR "C2'" "C1'" SING N N 20 1OR "C2'" "C3'" SING N N 21 1OR "C1'" "O4'" SING N N 22 1OR "C3'" "O3'" SING N N 23 1OR "C3'" "C4'" SING N N 24 1OR "O4'" "C4'" SING N N 25 1OR "O3'" P SING N N 26 1OR "C4'" "C5'" SING N N 27 1OR O2P P DOUB N N 28 1OR P "O5'" SING N N 29 1OR P O1P SING N N 30 1OR "C5'" "O5'" SING N N 31 1OR O1P H1 SING N N 32 1OR "C5'" H2 SING N N 33 1OR "C5'" H3 SING N N 34 1OR "C4'" H4 SING N N 35 1OR "C3'" H5 SING N N 36 1OR "C2'" H6 SING N N 37 1OR "O2'" H7 SING N N 38 1OR "C1'" H8 SING N N 39 1OR C2 H9 SING N N 40 1OR C8 H10 SING N N 41 1OR C26 H11 SING N N 42 1OR C26 H12 SING N N 43 1OR C27 H13 SING N N 44 1OR C27 H14 SING N N 45 1OR C28 H15 SING N N 46 1OR C28 H16 SING N N 47 1OR C28 H17 SING N N 48 1OR C23 H18 SING N N 49 1OR C23 H19 SING N N 50 1OR C24 H20 SING N N 51 1OR C24 H21 SING N N 52 1OR C25 H22 SING N N 53 1OR C25 H23 SING N N 54 1OR C25 H24 SING N N 55 # 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 1OR SMILES ACDLabs 12.01 "O=P3(OCC4OC(n1c2ncnc(N(CCC)CCC)c2nc1)C(O)C4O3)O" 1OR InChI InChI 1.03 "InChI=1S/C16H24N5O6P/c1-3-5-20(6-4-2)14-11-15(18-8-17-14)21(9-19-11)16-12(22)13-10(26-16)7-25-28(23,24)27-13/h8-10,12-13,16,22H,3-7H2,1-2H3,(H,23,24)/t10-,12-,13-,16-/m1/s1" 1OR InChIKey InChI 1.03 QNRWJSITNIAJDB-XNIJJKJLSA-N 1OR SMILES_CANONICAL CACTVS 3.370 "CCCN(CCC)c1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]3O" 1OR SMILES CACTVS 3.370 "CCCN(CCC)c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O" 1OR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCN(CCC)c1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O" 1OR SMILES "OpenEye OEToolkits" 1.7.6 "CCCN(CCC)c1c2c(ncn1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O" # 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 1OR "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide" 1OR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4aR,6R,7R,7aS)-6-[6-(dipropylamino)purin-9-yl]-2-oxidanyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-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 1OR "Create component" 2013-04-12 RCSB 1OR "Other modification" 2013-04-17 RCSB 1OR "Initial release" 2013-09-18 RCSB #