data_705 # _chem_comp.id 705 _chem_comp.name "N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H29 F N6 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-22 _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 564.565 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 705 _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 3HVJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 705 F30 F30 F 0 1 N N N -3.193 12.216 -37.156 1.327 -5.926 1.472 F30 705 1 705 C29 C29 C 0 1 Y N N -4.289 11.967 -36.411 2.150 -4.905 1.149 C29 705 2 705 C26 C26 C 0 1 Y N N -5.542 12.280 -36.954 3.519 -5.111 1.099 C26 705 3 705 C25 C25 C 0 1 Y N N -6.722 12.020 -36.206 4.364 -4.071 0.770 C25 705 4 705 C28 C28 C 0 1 Y N N -4.120 11.412 -35.138 1.623 -3.656 0.864 C28 705 5 705 C27 C27 C 0 1 Y N N -5.280 11.182 -34.401 2.461 -2.611 0.533 C27 705 6 705 C24 C24 C 0 1 Y N N -6.585 11.480 -34.912 3.839 -2.812 0.488 C24 705 7 705 C22 C22 C 0 1 Y N N -7.744 11.168 -34.081 4.743 -1.691 0.133 C22 705 8 705 C21 C21 C 0 1 Y N N -8.852 12.019 -34.052 4.216 -0.437 -0.147 C21 705 9 705 C23 C23 C 0 1 Y N N -7.734 9.982 -33.279 6.124 -1.896 0.088 C23 705 10 705 C33 C33 C 0 1 Y N N -8.844 9.704 -32.476 6.971 -0.855 -0.240 C33 705 11 705 O34 O34 O 0 1 N N N -8.894 8.547 -31.709 8.315 -1.061 -0.282 O34 705 12 705 C31 C31 C 0 1 Y N N -9.939 10.577 -32.462 6.452 0.405 -0.529 C31 705 13 705 O32 O32 O 0 1 N N N -10.968 10.261 -31.637 7.286 1.426 -0.851 O32 705 14 705 C20 C20 C 0 1 Y N N -9.936 11.751 -33.226 5.069 0.618 -0.480 C20 705 15 705 C18 C18 C 0 1 N N N -11.043 12.715 -33.299 4.514 1.952 -0.779 C18 705 16 705 O19 O19 O 0 1 N N N -10.942 13.849 -33.798 5.258 2.869 -1.068 O19 705 17 705 N17 N17 N 0 1 N N N -12.263 12.346 -32.847 3.182 2.155 -0.731 N17 705 18 705 C16 C16 C 0 1 N N N -13.419 13.269 -32.891 2.632 3.479 -1.027 C16 705 19 705 C15 C15 C 0 1 N N N -14.631 12.395 -32.780 1.130 3.438 -0.904 C15 705 20 705 C14 C14 C 0 1 N N N -15.818 12.737 -33.304 0.515 4.280 -0.111 C14 705 21 705 C6 C6 C 0 1 N N R -17.009 11.837 -33.208 -0.986 4.239 0.012 C6 705 22 705 C4 C4 C 0 1 N N S -17.777 11.909 -34.535 -1.401 4.080 1.491 C4 705 23 705 O5 O5 O 0 1 N N N -18.605 10.743 -34.653 -1.751 5.347 2.052 O5 705 24 705 C2 C2 C 0 1 N N R -18.553 13.232 -34.333 -2.634 3.151 1.438 C2 705 25 705 O3 O3 O 0 1 N N N -19.730 13.262 -35.095 -3.785 3.816 1.964 O3 705 26 705 O13 O13 O 0 1 N N N -17.893 12.377 -32.225 -1.513 3.067 -0.647 O13 705 27 705 C1 C1 C 0 1 N N R -18.955 13.115 -32.889 -2.819 2.859 -0.067 C1 705 28 705 N10 N10 N 0 1 Y N N -19.065 14.367 -32.138 -3.253 1.474 -0.269 N10 705 29 705 C9 C9 C 0 1 Y N N -18.110 15.398 -32.064 -2.447 0.409 -0.541 C9 705 30 705 C11 C11 C 0 1 Y N N -20.058 14.734 -31.231 -4.543 1.011 -0.212 C11 705 31 705 N40 N40 N 0 1 Y N N -21.192 14.057 -30.922 -5.729 1.564 0.016 N40 705 32 705 C39 C39 C 0 1 Y N N -21.982 14.642 -30.020 -6.824 0.832 0.004 C39 705 33 705 N38 N38 N 0 1 Y N N -21.704 15.823 -29.432 -6.805 -0.467 -0.230 N38 705 34 705 C35 C35 C 0 1 Y N N -20.576 16.476 -29.742 -5.665 -1.108 -0.468 C35 705 35 705 C12 C12 C 0 1 Y N N -19.687 15.936 -30.707 -4.470 -0.369 -0.467 C12 705 36 705 N8 N8 N 0 1 Y N N -18.496 16.333 -31.232 -3.163 -0.672 -0.658 N8 705 37 705 N7 N7 N 0 1 N N N -20.408 17.687 -29.105 -5.656 -2.470 -0.712 N7 705 38 705 C36 C36 C 0 1 N N N -19.309 18.588 -29.483 -6.912 -3.223 -0.709 C36 705 39 705 C37 C37 C 0 1 N N N -19.965 19.449 -30.589 -6.624 -4.697 -1.003 C37 705 40 705 C41 C41 C 0 1 N N N -19.231 20.809 -30.663 -7.936 -5.484 -1.000 C41 705 41 705 H26 H26 H 0 1 N N N -5.611 12.718 -37.939 3.926 -6.088 1.318 H26 705 42 705 H25 H25 H 0 1 N N N -7.698 12.231 -36.618 5.431 -4.233 0.731 H25 705 43 705 H28 H28 H 0 1 N N N -3.142 11.174 -34.747 0.555 -3.501 0.899 H28 705 44 705 H27 H27 H 0 1 N N N -5.192 10.764 -33.409 2.049 -1.638 0.310 H27 705 45 705 H21 H21 H 0 1 N N N -8.866 12.897 -34.681 3.149 -0.277 -0.109 H21 705 46 705 H23 H23 H 0 1 N N N -6.885 9.315 -33.294 6.530 -2.871 0.311 H23 705 47 705 HO34 HO34 H 0 0 N N N -8.905 7.788 -32.280 8.643 -1.341 -1.148 HO34 705 48 705 HO32 HO32 H 0 0 N N N -10.648 10.187 -30.745 7.467 1.502 -1.798 HO32 705 49 705 HN17 HN17 H 0 0 N N N -12.387 11.427 -32.474 2.589 1.423 -0.500 HN17 705 50 705 H16 H16 H 0 1 N N N -13.378 13.988 -32.060 3.035 4.206 -0.322 H16 705 51 705 H16A H16A H 0 0 N N N -13.430 13.864 -33.816 2.906 3.768 -2.042 H16A 705 52 705 H15 H15 H 0 1 N N N -14.546 11.453 -32.258 0.562 2.715 -1.470 H15 705 53 705 H14 H14 H 0 1 N N N -15.916 13.687 -33.808 1.084 5.003 0.454 H14 705 54 705 H6 H6 H 0 1 N N N -16.687 10.813 -32.968 -1.426 5.143 -0.410 H6 705 55 705 H4 H4 H 0 1 N N N -17.188 11.913 -35.464 -0.597 3.619 2.066 H4 705 56 705 HO5 HO5 H 0 1 N N N -18.788 10.575 -35.570 -1.029 5.990 2.055 HO5 705 57 705 H2 H2 H 0 1 N N N -17.965 14.119 -34.612 -2.443 2.230 1.987 H2 705 58 705 HO3 HO3 H 0 1 N N N -20.483 13.269 -34.516 -3.698 4.077 2.891 HO3 705 59 705 H1 H1 H 0 1 N N N -19.954 12.655 -32.899 -3.542 3.550 -0.502 H1 705 60 705 H9 H9 H 0 1 N N N -17.183 15.416 -32.619 -1.373 0.454 -0.644 H9 705 61 705 H39 H39 H 0 1 N N N -22.898 14.140 -29.745 -7.772 1.313 0.193 H39 705 62 705 HN7 HN7 H 0 1 N N N -21.251 18.200 -29.266 -4.817 -2.926 -0.885 HN7 705 63 705 H36 H36 H 0 1 N N N -18.965 19.198 -28.635 -7.387 -3.134 0.268 H36 705 64 705 H36A H36A H 0 0 N N N -18.402 18.062 -29.814 -7.577 -2.823 -1.474 H36A 705 65 705 H37 H37 H 0 1 N N N -19.886 18.932 -31.557 -6.149 -4.786 -1.980 H37 705 66 705 H37A H37A H 0 0 N N N -21.028 19.610 -30.356 -5.959 -5.097 -0.237 H37A 705 67 705 H41 H41 H 0 1 N N N -19.057 21.188 -29.645 -7.731 -6.534 -1.209 H41 705 68 705 H41A H41A H 0 0 N N N -18.266 20.677 -31.175 -8.411 -5.394 -0.023 H41A 705 69 705 H41B H41B H 0 0 N N N -19.848 21.528 -31.221 -8.601 -5.084 -1.765 H41B 705 70 # 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 705 F30 C29 SING N N 1 705 C29 C26 DOUB Y N 2 705 C29 C28 SING Y N 3 705 C26 C25 SING Y N 4 705 C25 C24 DOUB Y N 5 705 C28 C27 DOUB Y N 6 705 C27 C24 SING Y N 7 705 C24 C22 SING Y N 8 705 C22 C21 DOUB Y N 9 705 C22 C23 SING Y N 10 705 C21 C20 SING Y N 11 705 C23 C33 DOUB Y N 12 705 C33 O34 SING N N 13 705 C33 C31 SING Y N 14 705 C31 O32 SING N N 15 705 C31 C20 DOUB Y N 16 705 C20 C18 SING N N 17 705 C18 O19 DOUB N N 18 705 C18 N17 SING N N 19 705 N17 C16 SING N N 20 705 C16 C15 SING N N 21 705 C15 C14 DOUB N N 22 705 C14 C6 SING N N 23 705 C6 C4 SING N N 24 705 C6 O13 SING N N 25 705 C4 O5 SING N N 26 705 C4 C2 SING N N 27 705 C2 O3 SING N N 28 705 C2 C1 SING N N 29 705 O13 C1 SING N N 30 705 C1 N10 SING N N 31 705 N10 C9 SING Y N 32 705 N10 C11 SING Y E 33 705 C9 N8 DOUB Y N 34 705 C11 N40 DOUB Y N 35 705 C11 C12 SING Y N 36 705 N40 C39 SING Y N 37 705 C39 N38 DOUB Y N 38 705 N38 C35 SING Y N 39 705 C35 C12 DOUB Y N 40 705 C35 N7 SING N N 41 705 C12 N8 SING Y N 42 705 N7 C36 SING N N 43 705 C36 C37 SING N N 44 705 C37 C41 SING N N 45 705 C26 H26 SING N N 46 705 C25 H25 SING N N 47 705 C28 H28 SING N N 48 705 C27 H27 SING N N 49 705 C21 H21 SING N N 50 705 C23 H23 SING N N 51 705 O34 HO34 SING N N 52 705 O32 HO32 SING N N 53 705 N17 HN17 SING N N 54 705 C16 H16 SING N N 55 705 C16 H16A SING N N 56 705 C15 H15 SING N N 57 705 C14 H14 SING N N 58 705 C6 H6 SING N N 59 705 C4 H4 SING N N 60 705 O5 HO5 SING N N 61 705 C2 H2 SING N N 62 705 O3 HO3 SING N N 63 705 C1 H1 SING N N 64 705 C9 H9 SING N N 65 705 C39 H39 SING N N 66 705 N7 HN7 SING N N 67 705 C36 H36 SING N N 68 705 C36 H36A SING N N 69 705 C37 H37 SING N N 70 705 C37 H37A SING N N 71 705 C41 H41 SING N N 72 705 C41 H41A SING N N 73 705 C41 H41B SING N N 74 # 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 705 SMILES ACDLabs 10.04 "Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NCCC)C(O)C5O" 705 SMILES_CANONICAL CACTVS 3.341 "CCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](/C=C/CNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[C@@H](O)[C@H]3O" 705 SMILES CACTVS 3.341 "CCCNc1ncnc2n(cnc12)[CH]3O[CH](C=CCNC(=O)c4cc(cc(O)c4O)c5ccc(F)cc5)[CH](O)[CH]3O" 705 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)\C=C\CNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O" 705 SMILES "OpenEye OEToolkits" 1.5.0 "CCCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)C=CCNC(=O)c4cc(cc(c4O)O)c5ccc(cc5)F)O)O" 705 InChI InChI 1.03 "InChI=1S/C28H29FN6O6/c1-2-9-30-25-21-26(33-13-32-25)35(14-34-21)28-24(39)23(38)20(41-28)4-3-10-31-27(40)18-11-16(12-19(36)22(18)37)15-5-7-17(29)8-6-15/h3-8,11-14,20,23-24,28,36-39H,2,9-10H2,1H3,(H,31,40)(H,30,32,33)/b4-3+/t20-,23-,24-,28-/m1/s1" 705 InChIKey InChI 1.03 ZTSZMLSDNBUFMA-WIRSHZJASA-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 705 "SYSTEMATIC NAME" ACDLabs 10.04 "N-propyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine" 705 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-propylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 705 "Create component" 2009-06-22 PDBJ 705 "Modify aromatic_flag" 2011-06-04 RCSB 705 "Modify descriptor" 2011-06-04 RCSB #