data_Y # _chem_comp.id Y _chem_comp.name ;2'-DEOXY-N6-(S)STYRENE OXIDE ADENOSINE MONOPHOSPHATE ; _chem_comp.type "DNA LINKING" _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H22 N5 O7 P" _chem_comp.mon_nstd_parent_comp_id DA _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 451.370 _chem_comp.one_letter_code A _chem_comp.three_letter_code Y _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 1AGO _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 Y P P P 0 1 N N N -5.676 7.708 17.796 -1.903 -0.105 6.488 P Y 1 Y OP1 O1P O 0 1 N N N -7.016 8.321 17.637 -2.694 0.919 5.771 OP1 Y 2 Y OP2 O2P O 0 1 N N N -4.679 8.357 18.680 -2.880 -1.283 6.989 OP2 Y 3 Y OP3 O3P O 0 1 N Y N -5.023 7.540 16.316 -1.178 0.566 7.758 OP3 Y 4 Y "O5'" O5* O 0 1 N N N -5.879 6.182 18.307 -0.792 -0.716 5.496 "O5'" Y 5 Y "C5'" C5* C 0 1 N N N -6.892 5.336 17.749 0.039 0.372 5.088 "C5'" Y 6 Y "C4'" C4* C 0 1 N N R -6.904 3.948 18.398 1.123 -0.142 4.139 "C4'" Y 7 Y "O4'" O4* O 0 1 N N N -5.614 3.309 18.271 0.539 -0.622 2.906 "O4'" Y 8 Y "C3'" C3* C 0 1 N N S -7.244 4.022 19.888 2.041 1.018 3.679 "C3'" Y 9 Y "O3'" O3* O 0 1 N N N -8.527 3.409 20.130 3.099 1.234 4.615 "O3'" Y 10 Y "C2'" C2* C 0 1 N N N -6.116 3.293 20.593 2.594 0.482 2.336 "C2'" Y 11 Y "C1'" C1* C 0 1 N N R -5.287 2.639 19.503 1.580 -0.599 1.915 "C1'" Y 12 Y N9 N9 N 0 1 Y N N -3.838 2.723 19.787 1.013 -0.268 0.605 N9 Y 13 Y C8 C8 C 0 1 Y N N -3.056 3.814 20.002 -0.100 0.483 0.375 C8 Y 14 Y N7 N7 N 0 1 Y N N -1.793 3.617 20.163 -0.316 0.576 -0.904 N7 Y 15 Y C5 C5 C 0 1 Y N N -1.696 2.225 20.046 0.645 -0.102 -1.575 C5 Y 16 Y C6 C6 C 0 1 Y N N -0.612 1.336 20.118 0.915 -0.352 -2.931 C6 Y 17 Y N6 N6 N 0 1 N N N 0.671 1.757 20.316 0.098 0.163 -3.922 N6 Y 18 Y N1 N1 N 0 1 Y N N -0.896 0.006 19.960 1.976 -1.090 -3.240 N1 Y 19 Y C2 C2 C 0 1 Y N N -2.150 -0.397 19.750 2.761 -1.586 -2.301 C2 Y 20 Y N3 N3 N 0 1 Y N N -3.236 0.368 19.666 2.544 -1.383 -1.018 N3 Y 21 Y C4 C4 C 0 1 Y N N -2.938 1.670 19.823 1.507 -0.657 -0.614 C4 Y 22 Y CA CA C 0 1 N N S 0.976 3.216 20.451 0.398 -0.102 -5.331 CA Y 23 Y CB CB C 0 1 N N N 0.895 3.888 19.078 1.316 0.994 -5.873 CB Y 24 Y OB OB O 0 1 N N N 1.866 3.318 18.213 0.665 2.261 -5.756 OB Y 25 Y CJ CJ C 0 1 Y N N 2.370 3.407 21.004 -0.882 -0.122 -6.123 CJ Y 26 Y CO CO C 0 1 Y N N 3.469 2.754 20.424 -0.986 -0.914 -7.252 CO Y 27 Y "CO'" "CO'" C 0 1 Y N N 2.563 4.272 22.093 -1.957 0.647 -5.718 "CO'" Y 28 Y CM CM C 0 1 Y N N 4.756 2.963 20.949 -2.161 -0.931 -7.978 CM Y 29 Y "CM'" "CM'" C 0 1 Y N N 3.858 4.480 22.607 -3.131 0.633 -6.447 "CM'" Y 30 Y CP CP C 0 1 Y N N 4.949 3.821 22.034 -3.234 -0.158 -7.576 CP Y 31 Y HOP2 2HOP H 0 0 N N N -3.820 7.964 18.781 -3.529 -0.876 7.579 HOP2 Y 32 Y HOP3 3HOP H 0 0 N N N -4.164 7.147 16.417 -0.675 -0.133 8.196 HOP3 Y 33 Y "H5'" 1H5* H 0 1 N N N -6.704 5.222 16.681 0.507 0.820 5.965 "H5'" Y 34 Y "H5''" 2H5* H 0 0 N N N -7.869 5.802 17.890 -0.566 1.120 4.577 "H5''" Y 35 Y "H4'" H4* H 0 1 N N N -7.652 3.329 17.900 1.708 -0.928 4.616 "H4'" Y 36 Y "H3'" H3* H 0 1 N N N -7.258 5.064 20.210 1.467 1.931 3.526 "H3'" Y 37 Y "HO3'" *HO3 H 0 0 N Y N -8.738 3.454 21.055 3.683 1.900 4.228 "HO3'" Y 38 Y "H2'" 1H2* H 0 1 N N N -5.503 4.011 21.143 3.582 0.043 2.478 "H2'" Y 39 Y "H2''" 2H2* H 0 0 N N N -6.505 2.538 21.274 2.632 1.279 1.593 "H2''" Y 40 Y "H1'" H1* H 0 1 N N N -5.573 1.589 19.420 2.071 -1.571 1.871 "H1'" Y 41 Y H8 H8 H 0 1 N N N -3.481 4.812 20.040 -0.712 0.934 1.141 H8 Y 42 Y H6 H6 H 0 1 N N N 1.425 1.080 20.362 -0.673 0.700 -3.684 H6 Y 43 Y H2 H2 H 0 1 N N N -2.301 -1.471 19.638 3.613 -2.180 -2.596 H2 Y 44 Y HA HA H 0 1 N N N 0.267 3.671 21.119 0.895 -1.069 -5.420 HA Y 45 Y HB1 1HB H 0 1 N N N 1.080 4.954 19.188 1.540 0.796 -6.921 HB1 Y 46 Y HB2 2HB H 0 1 N N N -0.082 3.740 18.661 2.243 1.008 -5.300 HB2 Y 47 Y HB HB H 0 1 N N N 1.818 3.777 17.371 1.276 2.923 -6.107 HB Y 48 Y HO HO H 0 1 N N N 3.322 2.110 19.573 -0.148 -1.518 -7.566 HO Y 49 Y "HO'" "HO'" H 0 1 N N N 1.720 4.771 22.531 -1.877 1.265 -4.836 "HO'" Y 50 Y HM HM H 0 1 N N N 5.600 2.460 20.512 -2.242 -1.550 -8.860 HM Y 51 Y "HM'" "HM'" H 0 1 N N N 4.009 5.125 23.451 -3.969 1.237 -6.134 "HM'" Y 52 Y HP HP H 0 1 N N N 5.933 3.975 22.427 -4.153 -0.171 -8.145 HP Y 53 # 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 Y P OP1 DOUB N N 1 Y P OP2 SING N N 2 Y P OP3 SING N N 3 Y P "O5'" SING N N 4 Y OP2 HOP2 SING N N 5 Y OP3 HOP3 SING N N 6 Y "O5'" "C5'" SING N N 7 Y "C5'" "C4'" SING N N 8 Y "C5'" "H5'" SING N N 9 Y "C5'" "H5''" SING N N 10 Y "C4'" "O4'" SING N N 11 Y "C4'" "C3'" SING N N 12 Y "C4'" "H4'" SING N N 13 Y "O4'" "C1'" SING N N 14 Y "C3'" "O3'" SING N N 15 Y "C3'" "C2'" SING N N 16 Y "C3'" "H3'" SING N N 17 Y "O3'" "HO3'" SING N N 18 Y "C2'" "C1'" SING N N 19 Y "C2'" "H2'" SING N N 20 Y "C2'" "H2''" SING N N 21 Y "C1'" N9 SING N N 22 Y "C1'" "H1'" SING N N 23 Y N9 C8 SING Y N 24 Y N9 C4 SING Y N 25 Y C8 N7 DOUB Y N 26 Y C8 H8 SING N N 27 Y N7 C5 SING Y N 28 Y C5 C6 SING Y N 29 Y C5 C4 DOUB Y N 30 Y C6 N6 SING N N 31 Y C6 N1 DOUB Y N 32 Y N6 CA SING N N 33 Y N6 H6 SING N N 34 Y N1 C2 SING Y N 35 Y C2 N3 DOUB Y N 36 Y C2 H2 SING N N 37 Y N3 C4 SING Y N 38 Y CA CB SING N N 39 Y CA CJ SING N N 40 Y CA HA SING N N 41 Y CB OB SING N N 42 Y CB HB1 SING N N 43 Y CB HB2 SING N N 44 Y OB HB SING N N 45 Y CJ CO DOUB Y N 46 Y CJ "CO'" SING Y N 47 Y CO CM SING Y N 48 Y CO HO SING N N 49 Y "CO'" "CM'" DOUB Y N 50 Y "CO'" "HO'" SING N N 51 Y CM CP DOUB Y N 52 Y CM HM SING N N 53 Y "CM'" CP SING Y N 54 Y "CM'" "HM'" SING N N 55 Y CP HP 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 Y SMILES ACDLabs 10.04 "O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NC(c3ccccc3)CO)CC4O" Y SMILES_CANONICAL CACTVS 3.341 "OC[C@@H](Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c4ccccc4" Y SMILES CACTVS 3.341 "OC[CH](Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c4ccccc4" Y SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@@H](CO)Nc2c3c(ncn2)n(cn3)[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O" Y SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(CO)Nc2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)O" Y InChI InChI 1.03 "InChI=1S/C18H22N5O7P/c24-7-12(11-4-2-1-3-5-11)22-17-16-18(20-9-19-17)23(10-21-16)15-6-13(25)14(30-15)8-29-31(26,27)28/h1-5,9-10,12-15,24-25H,6-8H2,(H,19,20,22)(H2,26,27,28)/t12-,13+,14-,15-/m1/s1" Y InChIKey InChI 1.03 GPBCZRLFTIFYIP-LXTVHRRPSA-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 Y "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-N-[(1S)-2-hydroxy-1-phenylethyl]adenosine 5'-(dihydrogen phosphate) ; Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-[6-[[(1S)-2-hydroxy-1-phenyl-ethyl]amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Y "Create component" 1999-07-08 RCSB Y "Modify descriptor" 2011-06-04 RCSB #