data_R # _chem_comp.id R _chem_comp.name ;2'-DEOXY-N6-(R)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 R _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 1AGZ _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 R P P P 0 1 N N N -7.385 6.222 17.887 1.704 -0.285 -6.588 P R 1 R OP1 O1P O 0 1 N N N -8.825 6.378 17.576 2.750 0.448 -5.841 OP1 R 2 R OP2 O2P O 0 1 N N N -6.757 7.083 18.913 2.333 -1.629 -7.212 OP2 R 3 R OP3 O3P O 0 1 N Y N -6.552 6.371 16.520 1.139 0.644 -7.775 OP3 R 4 R "O5'" O5* O 0 1 N N N -7.116 4.688 18.282 0.501 -0.669 -5.589 "O5'" R 5 R "C5'" C5* C 0 1 N N N -7.734 3.631 17.542 -0.012 0.558 -5.070 "C5'" R 6 R "C4'" C4* C 0 1 N N R -7.417 2.271 18.150 -1.165 0.262 -4.108 "C4'" R 7 R "O4'" O4* O 0 1 N N N -6.021 1.922 18.011 -0.689 -0.442 -2.939 "O4'" R 8 R "C3'" C3* C 0 1 N N S -7.737 2.270 19.634 -1.743 1.578 -3.528 "C3'" R 9 R "O3'" O3* O 0 1 N N N -8.956 1.555 19.878 -2.736 2.126 -4.398 "O3'" R 10 R "C2'" C2* C 0 1 N N N -6.536 1.623 20.300 -2.377 1.097 -2.200 "C2'" R 11 R "C1'" C1* C 0 1 N N R -5.633 1.163 19.170 -1.661 -0.234 -1.901 "C1'" R 12 R N9 N9 N 0 1 Y N N -4.201 1.350 19.496 -0.992 -0.159 -0.600 N9 R 13 R C8 C8 C 0 1 Y N N -3.475 2.485 19.633 0.281 0.266 -0.371 C8 R 14 R N7 N7 N 0 1 Y N N -2.219 2.359 19.901 0.550 0.203 0.899 N7 R 15 R C5 C5 C 0 1 Y N N -2.072 0.968 19.954 -0.533 -0.260 1.567 C5 R 16 R C6 C6 C 0 1 Y N N -0.968 0.130 20.202 -0.820 -0.537 2.914 C6 R 17 R N6 N6 N 0 1 N N N 0.299 0.594 20.434 0.128 -0.323 3.899 N6 R 18 R N1 N1 N 0 1 Y N N -1.208 -1.219 20.179 -2.025 -1.005 3.222 N1 R 19 R C2 C2 C 0 1 Y N N -2.431 -1.685 19.929 -2.936 -1.213 2.289 C2 R 20 R N3 N3 N 0 1 Y N N -3.525 -0.979 19.685 -2.710 -0.973 1.015 N3 R 21 R C4 C4 C 0 1 Y N N -3.277 0.348 19.710 -1.534 -0.503 0.612 C4 R 22 R CA CA C 0 1 N N R 0.605 2.062 20.404 -0.190 -0.613 5.299 CA R 23 R CB CB C 0 1 N N N 1.164 2.511 21.753 0.179 -2.063 5.617 CB R 24 R OB OB O 0 1 N N N 1.790 1.414 22.395 1.577 -2.258 5.397 OB R 25 R CJ CJ C 0 1 Y N N 1.624 2.338 19.321 0.592 0.312 6.194 CJ R 26 R CO CO C 0 1 Y N N 2.850 1.661 19.309 0.074 0.691 7.418 CO R 27 R "CO'" "CO'" C 0 1 Y N N 1.339 3.281 18.331 1.830 0.777 5.794 "CO'" R 28 R CM CM C 0 1 Y N N 3.786 1.927 18.301 0.792 1.540 8.240 CM R 29 R "CM'" "CM'" C 0 1 Y N N 2.273 3.546 17.324 2.546 1.630 6.613 "CM'" R 30 R CP CP C 0 1 Y N N 3.495 2.867 17.307 2.028 2.010 7.837 CP R 31 R HOP2 2HOP H 0 0 N N N -5.833 6.983 19.112 3.047 -1.355 -7.803 HOP2 R 32 R HOP3 3HOP H 0 0 N N N -5.628 6.271 16.719 0.462 0.130 -8.235 HOP3 R 33 R "H5'" 1H5* H 0 1 N N N -7.381 3.656 16.510 -0.374 1.176 -5.891 "H5'" R 34 R "H5''" 2H5* H 0 0 N N N -8.815 3.778 17.552 0.777 1.087 -4.538 "H5''" R 35 R "H4'" H4* H 0 1 N N N -8.023 1.513 17.656 -1.944 -0.311 -4.609 "H4'" R 36 R "H3'" H3* H 0 1 N N N -7.830 3.302 19.987 -0.950 2.302 -3.341 "H3'" R 37 R "HO3'" *HO3 H 0 0 N Y N -9.156 1.554 20.806 -3.120 2.886 -3.940 "HO3'" R 38 R "H2'" 1H2* H 0 1 N N N -6.017 2.358 20.917 -3.448 0.935 -2.325 "H2'" R 39 R "H2''" 2H2* H 0 0 N N N -6.844 0.774 20.910 -2.189 1.818 -1.405 "H2''" R 40 R "H1'" H1* H 0 1 N N N -5.822 0.105 18.981 -2.383 -1.051 -1.900 "H1'" R 41 R H8 H8 H 0 1 N N N -3.936 3.466 19.527 0.967 0.605 -1.134 H8 R 42 R H6 H6 H 0 1 N N N 1.044 -0.063 20.610 1.005 0.018 3.662 H6 R 43 R H2 H2 H 0 1 N N N -2.544 -2.769 19.925 -3.903 -1.594 2.583 H2 R 44 R HA HA H 0 1 N N N -0.295 2.614 20.192 -1.257 -0.465 5.467 HA R 45 R HB1 1HB H 0 1 N N N 0.357 2.891 22.366 -0.387 -2.733 4.969 HB1 R 46 R HB2 2HB H 0 1 N N N 1.891 3.290 21.600 -0.058 -2.279 6.659 HB2 R 47 R HB HB H 0 1 N N N 1.296 0.618 22.167 1.767 -3.182 5.608 HB R 48 R HO HO H 0 1 N N N 3.073 0.932 20.075 -0.891 0.325 7.733 HO R 49 R "HO'" "HO'" H 0 1 N N N 0.395 3.805 18.343 2.236 0.480 4.838 "HO'" R 50 R HM HM H 0 1 N N N 4.731 1.403 18.290 0.386 1.837 9.196 HM R 51 R "HM'" "HM'" H 0 1 N N N 2.047 4.271 16.556 3.512 1.997 6.299 "HM'" R 52 R HP HP H 0 1 N N N 4.217 3.072 16.530 2.588 2.674 8.478 HP R 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 R P OP1 DOUB N N 1 R P OP2 SING N N 2 R P OP3 SING N N 3 R P "O5'" SING N N 4 R OP2 HOP2 SING N N 5 R OP3 HOP3 SING N N 6 R "O5'" "C5'" SING N N 7 R "C5'" "C4'" SING N N 8 R "C5'" "H5'" SING N N 9 R "C5'" "H5''" SING N N 10 R "C4'" "O4'" SING N N 11 R "C4'" "C3'" SING N N 12 R "C4'" "H4'" SING N N 13 R "O4'" "C1'" SING N N 14 R "C3'" "O3'" SING N N 15 R "C3'" "C2'" SING N N 16 R "C3'" "H3'" SING N N 17 R "O3'" "HO3'" SING N N 18 R "C2'" "C1'" SING N N 19 R "C2'" "H2'" SING N N 20 R "C2'" "H2''" SING N N 21 R "C1'" N9 SING N N 22 R "C1'" "H1'" SING N N 23 R N9 C8 SING Y N 24 R N9 C4 SING Y N 25 R C8 N7 DOUB Y N 26 R C8 H8 SING N N 27 R N7 C5 SING Y N 28 R C5 C6 SING Y N 29 R C5 C4 DOUB Y N 30 R C6 N6 SING N N 31 R C6 N1 DOUB Y N 32 R N6 CA SING N N 33 R N6 H6 SING N N 34 R N1 C2 SING Y N 35 R C2 N3 DOUB Y N 36 R C2 H2 SING N N 37 R N3 C4 SING Y N 38 R CA CB SING N N 39 R CA CJ SING N N 40 R CA HA SING N N 41 R CB OB SING N N 42 R CB HB1 SING N N 43 R CB HB2 SING N N 44 R OB HB SING N N 45 R CJ CO DOUB Y N 46 R CJ "CO'" SING Y N 47 R CO CM SING Y N 48 R CO HO SING N N 49 R "CO'" "CM'" DOUB Y N 50 R "CO'" "HO'" SING N N 51 R CM CP DOUB Y N 52 R CM HM SING N N 53 R "CM'" CP SING Y N 54 R "CM'" "HM'" SING N N 55 R 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 R SMILES ACDLabs 10.04 "O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NC(c3ccccc3)CO)CC4O" R 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" R SMILES CACTVS 3.341 "OC[CH](Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c4ccccc4" R 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" R SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(CO)Nc2c3c(ncn2)n(cn3)C4CC(C(O4)COP(=O)(O)O)O" R 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+/m0/s1" R InChIKey InChI 1.03 GPBCZRLFTIFYIP-BYNSBNAKSA-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 R "SYSTEMATIC NAME" ACDLabs 10.04 ;2'-deoxy-N-[(1R)-2-hydroxy-1-phenylethyl]adenosine 5'-(dihydrogen phosphate) ; R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-3-hydroxy-5-[6-[[(1R)-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 R "Create component" 1999-07-08 RCSB R "Modify descriptor" 2011-06-04 RCSB #