data_77G # _chem_comp.id 77G _chem_comp.name "N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H23 F N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-08 _chem_comp.pdbx_modified_date 2017-08-25 _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 450.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 77G _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 5P95 _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 77G N3 N1 N 0 1 Y N N -8.353 13.721 15.179 7.463 0.517 -1.701 N3 77G 1 77G C4 C1 C 0 1 Y N N -8.925 15.816 14.791 6.596 -0.095 0.250 C4 77G 2 77G C6 C2 C 0 1 Y N N -7.280 14.528 15.417 6.548 -0.377 -1.936 C6 77G 3 77G C7 C3 C 0 1 Y N N 0.834 14.506 14.054 -4.928 -2.541 0.225 C7 77G 4 77G C8 C4 C 0 1 Y N N -0.469 12.849 15.212 -3.816 -0.404 -0.000 C8 77G 5 77G C10 C5 C 0 1 Y N N -10.691 14.311 14.415 8.328 1.571 0.451 C10 77G 6 77G C13 C6 C 0 1 Y N N 1.984 13.773 14.349 -6.158 -1.892 0.283 C13 77G 7 77G C15 C7 C 0 1 Y N N 1.913 12.574 15.017 -6.219 -0.513 0.200 C15 77G 8 77G C17 C8 C 0 1 Y N N 0.581 10.816 16.199 -5.121 1.714 -0.029 C17 77G 9 77G C20 C9 C 0 1 Y N N -0.340 10.650 17.204 -6.355 2.358 0.030 C20 77G 10 77G C21 C10 C 0 1 Y N N 1.426 9.773 15.877 -3.954 2.464 -0.164 C21 77G 11 77G C26 C11 C 0 1 N N N -6.855 17.056 15.311 4.918 -1.780 -0.615 C26 77G 12 77G C28 C12 C 0 1 Y N N -0.379 9.463 17.898 -6.417 3.734 -0.046 C28 77G 13 77G O18 O1 O 0 1 N N N -2.771 14.260 14.568 -2.388 -3.692 0.094 O18 77G 14 77G C9 C13 C 0 1 N N N -1.699 14.791 14.289 -2.444 -2.480 0.021 C9 77G 15 77G C2 C14 C 0 1 Y N N -0.413 14.046 14.503 -3.750 -1.796 0.083 C2 77G 16 77G O23 O2 O 0 1 N N N 0.999 15.656 13.321 -4.869 -3.895 0.311 O23 77G 17 77G O24 O3 O 0 1 N N N 3.174 14.235 13.887 -7.301 -2.615 0.421 O24 77G 18 77G C12 C15 C 0 1 Y N N 0.678 12.102 15.459 -5.049 0.235 0.059 C12 77G 19 77G C27 C16 C 0 1 Y N N 1.369 8.568 16.554 -4.025 3.840 -0.240 C27 77G 20 77G C25 C17 C 0 1 Y N N 0.462 8.424 17.579 -5.255 4.476 -0.181 C25 77G 21 77G F29 F1 F 0 1 N N N 0.408 7.243 18.247 -5.320 5.823 -0.256 F29 77G 22 77G N19 N2 N 0 1 N N N -1.629 16.034 13.839 -1.312 -1.760 -0.116 N19 77G 23 77G C30 C18 C 0 1 N N N -2.822 16.875 13.671 -0.016 -2.439 -0.177 C30 77G 24 77G C32 C19 C 0 1 N N N -3.206 17.527 15.022 1.097 -1.401 -0.332 C32 77G 25 77G C33 C20 C 0 1 N N N -4.572 18.223 14.960 2.451 -2.110 -0.396 C33 77G 26 77G C31 C21 C 0 1 N N N -5.620 17.240 14.436 3.564 -1.071 -0.552 C31 77G 27 77G N5 N3 N 0 1 Y N N -7.642 15.809 15.160 5.984 -0.786 -0.764 N5 77G 28 77G C1 C22 C 0 1 Y N N -9.379 14.524 14.797 7.545 0.739 -0.367 C1 77G 29 77G N22 N4 N 0 1 N N N -11.184 12.926 14.410 9.278 2.413 -0.100 N22 77G 30 77G N14 N5 N 0 1 Y N N -11.520 15.328 14.070 8.136 1.530 1.765 N14 77G 31 77G C16 C23 C 0 1 Y N N -11.034 16.570 14.071 7.232 0.730 2.299 C16 77G 32 77G N11 N6 N 0 1 Y N N -9.772 16.806 14.429 6.476 -0.067 1.573 N11 77G 33 77G H1 H1 H 0 1 N N N -6.307 14.202 15.753 6.274 -0.742 -2.915 H1 77G 34 77G H2 H2 H 0 1 N N N -1.421 12.494 15.577 -2.911 0.175 -0.109 H2 77G 35 77G H3 H3 H 0 1 N N N 2.810 12.000 15.199 -7.175 -0.013 0.245 H3 77G 36 77G H4 H4 H 0 1 N N N -1.029 11.446 17.448 -7.262 1.781 0.135 H4 77G 37 77G H5 H5 H 0 1 N N N 2.145 9.900 15.081 -2.995 1.969 -0.210 H5 77G 38 77G H6 H6 H 0 1 N N N -6.523 17.107 16.358 5.075 -2.347 0.303 H6 77G 39 77G H7 H7 H 0 1 N N N -7.532 17.897 15.100 4.933 -2.459 -1.468 H7 77G 40 77G H8 H8 H 0 1 N N N -1.083 9.345 18.708 -7.374 4.234 -0.001 H8 77G 41 77G H9 H9 H 0 1 N N N 0.154 16.068 13.183 -4.925 -4.346 -0.542 H9 77G 42 77G H10 H10 H 0 1 N N N 3.869 13.646 14.157 -7.561 -2.768 1.339 H10 77G 43 77G H11 H11 H 0 1 N N N 2.025 7.754 16.283 -3.122 4.422 -0.345 H11 77G 44 77G H12 H12 H 0 1 N N N -0.734 16.413 13.605 -1.357 -0.793 -0.174 H12 77G 45 77G H13 H13 H 0 1 N N N -2.611 17.663 12.933 0.141 -3.006 0.741 H13 77G 46 77G H14 H14 H 0 1 N N N -3.658 16.254 13.316 -0.001 -3.118 -1.030 H14 77G 47 77G H15 H15 H 0 1 N N N -3.241 16.746 15.796 0.940 -0.835 -1.250 H15 77G 48 77G H16 H16 H 0 1 N N N -2.441 18.271 15.287 1.082 -0.722 0.520 H16 77G 49 77G H17 H17 H 0 1 N N N -4.512 19.090 14.285 2.609 -2.676 0.522 H17 77G 50 77G H18 H18 H 0 1 N N N -4.857 18.561 15.967 2.466 -2.789 -1.249 H18 77G 51 77G H19 H19 H 0 1 N N N -5.955 17.597 13.451 3.549 -0.393 0.301 H19 77G 52 77G H20 H20 H 0 1 N N N -5.136 16.258 14.325 3.407 -0.505 -1.470 H20 77G 53 77G H21 H21 H 0 1 N N N -12.144 12.914 14.130 9.409 2.434 -1.061 H21 77G 54 77G H22 H22 H 0 1 N N N -10.643 12.382 13.768 9.813 2.983 0.475 H22 77G 55 77G H23 H23 H 0 1 N N N -11.669 17.393 13.779 7.108 0.728 3.372 H23 77G 56 # 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 77G O23 C7 SING N N 1 77G C30 N19 SING N N 2 77G C30 C32 SING N N 3 77G N19 C9 SING N N 4 77G O24 C13 SING N N 5 77G C7 C13 DOUB Y N 6 77G C7 C2 SING Y N 7 77G N14 C16 DOUB Y N 8 77G N14 C10 SING Y N 9 77G C16 N11 SING Y N 10 77G C9 C2 SING N N 11 77G C9 O18 DOUB N N 12 77G C13 C15 SING Y N 13 77G N22 C10 SING N N 14 77G C10 C1 DOUB Y N 15 77G N11 C4 DOUB Y N 16 77G C31 C33 SING N N 17 77G C31 C26 SING N N 18 77G C2 C8 DOUB Y N 19 77G C4 C1 SING Y N 20 77G C4 N5 SING Y N 21 77G C1 N3 SING Y N 22 77G C33 C32 SING N N 23 77G C15 C12 DOUB Y N 24 77G N5 C26 SING N N 25 77G N5 C6 SING Y N 26 77G N3 C6 DOUB Y N 27 77G C8 C12 SING Y N 28 77G C12 C17 SING N N 29 77G C21 C17 DOUB Y N 30 77G C21 C27 SING Y N 31 77G C17 C20 SING Y N 32 77G C27 C25 DOUB Y N 33 77G C20 C28 DOUB Y N 34 77G C25 C28 SING Y N 35 77G C25 F29 SING N N 36 77G C6 H1 SING N N 37 77G C8 H2 SING N N 38 77G C15 H3 SING N N 39 77G C20 H4 SING N N 40 77G C21 H5 SING N N 41 77G C26 H6 SING N N 42 77G C26 H7 SING N N 43 77G C28 H8 SING N N 44 77G O23 H9 SING N N 45 77G O24 H10 SING N N 46 77G C27 H11 SING N N 47 77G N19 H12 SING N N 48 77G C30 H13 SING N N 49 77G C30 H14 SING N N 50 77G C32 H15 SING N N 51 77G C32 H16 SING N N 52 77G C33 H17 SING N N 53 77G C33 H18 SING N N 54 77G C31 H19 SING N N 55 77G C31 H20 SING N N 56 77G N22 H21 SING N N 57 77G N22 H22 SING N N 58 77G C16 H23 SING N N 59 # 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 77G SMILES ACDLabs 12.01 "n1cn(c2c1c(N)ncn2)CCCCCNC(=O)c3c(c(cc(c3)c4ccc(cc4)F)O)O" 77G InChI InChI 1.03 "InChI=1S/C23H23FN6O3/c24-16-6-4-14(5-7-16)15-10-17(20(32)18(31)11-15)23(33)26-8-2-1-3-9-30-13-29-19-21(25)27-12-28-22(19)30/h4-7,10-13,31-32H,1-3,8-9H2,(H,26,33)(H2,25,27,28)" 77G InChIKey InChI 1.03 CEYCKYPNLWYIGO-UHFFFAOYSA-N 77G SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)cnc12" 77G SMILES CACTVS 3.385 "Nc1ncnc2n(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)cnc12" 77G SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3ncnc4N)F" 77G SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3ncnc4N)F" # 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 77G "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(6-amino-9H-purin-9-yl)pentyl]-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide" 77G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[5-(6-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)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 77G "Create component" 2016-09-08 RCSB 77G "Initial release" 2017-08-30 RCSB #