data_J2J # _chem_comp.id J2J _chem_comp.name "5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N5 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-03 _chem_comp.pdbx_modified_date 2019-08-16 _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 483.326 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J2J _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 6E97 _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 J2J C2 C1 C 0 1 Y N N -37.545 -6.372 90.002 7.168 -1.555 1.443 C2 J2J 1 J2J N3 N1 N 0 1 Y N N -37.645 -7.187 91.062 6.082 -0.823 1.316 N3 J2J 2 J2J C4 C2 C 0 1 Y N N -36.769 -8.199 91.250 5.276 -0.982 0.271 C4 J2J 3 J2J C6 C3 C 0 1 Y N N -35.643 -7.471 89.144 6.770 -2.701 -0.521 C6 J2J 4 J2J C8 C4 C 0 1 Y N N -35.551 -9.903 91.870 3.750 -0.998 -1.320 C8 J2J 5 J2J C9 C5 C 0 1 Y N N -31.036 -13.594 90.291 -7.037 -2.768 1.443 C9 J2J 6 J2J C12 C6 C 0 1 Y N N -31.473 -12.274 90.431 -5.752 -2.596 1.931 C12 J2J 7 J2J C15 C7 C 0 1 Y N N -32.140 -11.833 91.579 -4.924 -1.639 1.387 C15 J2J 8 J2J C18 C8 C 0 1 Y N N -32.407 -12.697 92.639 -5.378 -0.836 0.336 C18 J2J 9 J2J C21 C9 C 0 1 N N N -33.132 -12.239 93.875 -4.494 0.188 -0.249 C21 J2J 10 J2J C3 C10 C 0 1 Y N N -31.977 -14.107 92.526 -6.677 -1.010 -0.157 C3 J2J 11 J2J C5 C11 C 0 1 Y N N -35.693 -8.410 90.281 5.600 -1.944 -0.701 C5 J2J 12 J2J N1 N2 N 0 1 Y N N -36.586 -6.505 89.073 7.516 -2.468 0.554 N1 J2J 13 J2J N6 N3 N 0 1 N N N -34.691 -7.585 88.200 7.137 -3.668 -1.441 N6 J2J 14 J2J O3 O1 O 0 1 N N N -32.226 -14.972 93.542 -7.129 -0.237 -1.177 O3 J2J 15 J2J O6 O2 O 0 1 N N N -30.844 -15.815 91.149 -8.765 -2.156 -0.071 O6 J2J 16 J2J "C1'" C12 C 0 1 N N R -37.487 -9.282 93.357 3.373 0.664 0.541 "C1'" J2J 17 J2J "C2'" C13 C 0 1 N N R -38.825 -9.945 93.045 3.890 2.050 0.097 "C2'" J2J 18 J2J "C3'" C14 C 0 1 N N S -38.486 -11.400 93.323 2.619 2.927 0.048 "C3'" J2J 19 J2J "C4'" C15 C 0 1 N N R -37.639 -11.276 94.577 1.484 1.967 0.468 "C4'" J2J 20 J2J "C5'" C16 C 0 1 N N N -36.754 -12.447 94.919 0.214 2.262 -0.333 "C5'" J2J 21 J2J C61 C17 C 0 1 Y N N -31.270 -14.530 91.292 -7.502 -1.981 0.403 C61 J2J 22 J2J N7 N4 N 0 1 Y N N -34.981 -9.474 90.711 4.626 -1.905 -1.641 N7 J2J 23 J2J N9 N5 N 0 1 Y N N -36.621 -9.143 92.176 4.106 -0.401 -0.147 N9 J2J 24 J2J O17 O3 O 0 1 N N N -33.268 -11.041 94.040 -4.892 0.884 -1.162 O17 J2J 25 J2J O1P O4 O 0 1 N N N -35.148 -14.233 96.835 -2.280 1.253 -1.924 O1P J2J 26 J2J "O2'" O5 O 0 1 N N N -39.764 -9.444 93.983 4.818 2.568 1.053 "O2'" J2J 27 J2J O2P O6 O 0 1 N N N -33.642 -13.234 94.839 -3.244 0.352 0.228 O2P J2J 28 J2J "O3'" O7 O 0 1 N N N -39.610 -12.247 93.470 2.723 4.013 0.971 "O3'" J2J 29 J2J O3P O8 O 0 1 N N N -33.649 -12.166 97.114 -2.993 2.937 -0.184 O3P J2J 30 J2J "O4'" O9 O 0 1 N N N -36.836 -10.093 94.317 1.981 0.648 0.154 "O4'" J2J 31 J2J "O5'" O10 O 0 1 N N N -35.793 -12.089 95.902 -0.854 1.444 0.150 "O5'" J2J 32 J2J P P1 P 0 1 N N N -34.521 -13.007 96.202 -2.342 1.491 -0.464 P J2J 33 J2J H2 H1 H 0 1 N N N -38.266 -5.576 89.891 7.802 -1.401 2.304 H2 J2J 34 J2J H8 H2 H 0 1 N N N -35.196 -10.735 92.461 2.869 -0.755 -1.897 H8 J2J 35 J2J HC9 H3 H 0 1 N N N -30.511 -13.890 89.395 -7.679 -3.523 1.873 HC9 J2J 36 J2J HC12 H4 H 0 0 N N N -31.290 -11.574 89.629 -5.399 -3.214 2.743 HC12 J2J 37 J2J HC15 H5 H 0 0 N N N -32.454 -10.802 91.645 -3.923 -1.509 1.772 HC15 J2J 38 J2J HN61 H6 H 0 0 N N N -34.820 -6.874 87.508 6.583 -3.829 -2.221 HN61 J2J 39 J2J HN62 H7 H 0 0 N N N -33.790 -7.480 88.621 7.947 -4.184 -1.306 HN62 J2J 40 J2J HO3 H8 H 0 1 N N N -32.685 -14.518 94.239 -6.959 -0.605 -2.055 HO3 J2J 41 J2J HO6 H9 H 0 1 N N N -31.085 -16.316 91.919 -9.431 -1.615 0.374 HO6 J2J 42 J2J "H1'" H10 H 0 1 N N N -37.683 -8.285 93.779 3.467 0.552 1.621 "H1'" J2J 43 J2J "H2'" H11 H 0 1 N N N -39.124 -9.787 91.998 4.350 1.988 -0.889 "H2'" J2J 44 J2J "H3'" H12 H 0 1 N N N -37.846 -11.769 92.508 2.452 3.301 -0.962 "H3'" J2J 45 J2J "H4'" H13 H 0 1 N N N -38.307 -11.081 95.429 1.287 2.056 1.536 "H4'" J2J 46 J2J "H5'2" H14 H 0 0 N N N -37.376 -13.267 95.306 -0.053 3.312 -0.218 "H5'2" J2J 47 J2J "H5'1" H15 H 0 0 N N N -36.232 -12.781 94.010 0.390 2.045 -1.386 "H5'1" J2J 48 J2J "HO2'" H16 H 0 0 N N N -39.956 -8.535 93.785 5.130 3.461 0.855 "HO2'" J2J 49 J2J "HO3'" H17 H 0 0 N N N -39.318 -13.135 93.641 3.458 4.614 0.790 "HO3'" J2J 50 J2J H1 H18 H 0 1 N N N -33.629 -12.555 97.981 -3.064 3.160 0.755 H1 J2J 51 # # 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 J2J N6 C6 SING N N 1 J2J N1 C6 DOUB Y N 2 J2J N1 C2 SING Y N 3 J2J C6 C5 SING Y N 4 J2J C2 N3 DOUB Y N 5 J2J C5 N7 SING Y N 6 J2J C5 C4 DOUB Y N 7 J2J C9 C12 DOUB Y N 8 J2J C9 C61 SING Y N 9 J2J C12 C15 SING Y N 10 J2J N7 C8 DOUB Y N 11 J2J N3 C4 SING Y N 12 J2J O6 C61 SING N N 13 J2J C4 N9 SING Y N 14 J2J C61 C3 DOUB Y N 15 J2J C15 C18 DOUB Y N 16 J2J C8 N9 SING Y N 17 J2J N9 "C1'" SING N N 18 J2J C3 C18 SING Y N 19 J2J C3 O3 SING N N 20 J2J C18 C21 SING N N 21 J2J "C2'" "C3'" SING N N 22 J2J "C2'" "C1'" SING N N 23 J2J "C2'" "O2'" SING N N 24 J2J "C3'" "O3'" SING N N 25 J2J "C3'" "C4'" SING N N 26 J2J "C1'" "O4'" SING N N 27 J2J C21 O17 DOUB N N 28 J2J C21 O2P SING N N 29 J2J "O4'" "C4'" SING N N 30 J2J "C4'" "C5'" SING N N 31 J2J O2P P SING N N 32 J2J "C5'" "O5'" SING N N 33 J2J "O5'" P SING N N 34 J2J P O1P DOUB N N 35 J2J P O3P SING N N 36 J2J C2 H2 SING N N 37 J2J C8 H8 SING N N 38 J2J C9 HC9 SING N N 39 J2J C12 HC12 SING N N 40 J2J C15 HC15 SING N N 41 J2J N6 HN61 SING N N 42 J2J N6 HN62 SING N N 43 J2J O3 HO3 SING N N 44 J2J O6 HO6 SING N N 45 J2J "C1'" "H1'" SING N N 46 J2J "C2'" "H2'" SING N N 47 J2J "C3'" "H3'" SING N N 48 J2J "C4'" "H4'" SING N N 49 J2J "C5'" "H5'2" SING N N 50 J2J "C5'" "H5'1" SING N N 51 J2J "O2'" "HO2'" SING N N 52 J2J "O3'" "HO3'" SING N N 53 J2J O3P H1 SING N N 54 # # 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 J2J SMILES ACDLabs 12.01 "c2nc1n(cnc1c(n2)N)C3OC(C(C3O)O)COP(=O)(OC(c4cccc(c4O)O)=O)O" J2J InChI InChI 1.03 "InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1" J2J InChIKey InChI 1.03 ULPVJDOMCRTJSN-RVXWVPLUSA-N J2J SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)OC(=O)c4cccc(O)c4O)[C@@H](O)[C@H]3O" J2J SMILES CACTVS 3.385 "Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)c4cccc(O)c4O)[CH](O)[CH]3O" J2J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)O)O)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O" J2J SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)O)O)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)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 J2J "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine" J2J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2,3-bis(oxidanyl)benzoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J2J "Create component" 2018-08-03 RCSB J2J "Initial release" 2019-08-21 RCSB ##