data_77H # _chem_comp.id 77H _chem_comp.name "N-[5-(2-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 77H _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 5P96 _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 77H N3 N1 N 0 1 Y N N -5.218 23.387 12.744 -7.460 0.706 2.089 N3 77H 1 77H C4 C1 C 0 1 Y N N -6.640 23.745 10.683 -8.367 1.830 0.001 C4 77H 2 77H C5 C2 C 0 1 Y N N -6.520 21.733 11.965 -6.671 0.123 0.093 C5 77H 3 77H C7 C3 C 0 1 Y N N -5.087 22.328 13.526 -6.559 -0.215 2.270 C7 77H 4 77H C8 C4 C 0 1 Y N N 0.749 14.503 14.076 4.785 -2.594 -0.317 C8 77H 5 77H C13 C5 C 0 1 Y N N 1.893 13.755 14.347 6.028 -1.972 -0.399 C13 77H 6 77H C17 C6 C 0 1 Y N N 0.556 10.778 16.243 5.090 1.648 0.029 C17 77H 7 77H C20 C7 C 0 1 Y N N 1.399 9.711 15.897 3.948 2.421 0.232 C20 77H 8 77H C21 C8 C 0 1 Y N N -0.361 10.616 17.266 6.337 2.264 -0.055 C21 77H 9 77H C24 C9 C 0 1 Y N N 0.457 8.417 17.657 5.298 4.400 0.264 C24 77H 10 77H C26 C10 C 0 1 Y N N 1.367 8.530 16.623 4.056 3.791 0.348 C26 77H 11 77H C28 C11 C 0 1 N N N -6.085 19.969 13.710 -5.007 -1.622 0.864 C28 77H 12 77H C1 C12 C 0 1 Y N N -6.116 23.073 11.765 -7.581 0.965 0.763 C1 77H 13 77H C2 C13 C 0 1 Y N N -0.509 14.020 14.533 3.631 -1.825 -0.119 C2 77H 14 77H N6 N2 N 0 1 Y N N -5.878 21.284 13.077 -6.043 -0.607 1.071 N6 77H 15 77H C9 C14 C 0 1 Y N N -0.512 12.800 15.218 3.734 -0.438 -0.006 C9 77H 16 77H N10 N3 N 0 1 Y N N -7.565 23.134 9.940 -8.226 1.825 -1.314 N10 77H 17 77H C11 C15 C 0 1 N N N -1.787 14.744 14.298 2.312 -2.479 -0.030 C11 77H 18 77H C12 C16 C 0 1 Y N N 0.627 12.071 15.485 4.979 0.173 -0.090 C12 77H 19 77H C14 C17 C 0 1 Y N N -7.949 21.852 10.148 -7.358 1.017 -1.910 C14 77H 20 77H N15 N4 N 0 1 Y N N -7.429 21.151 11.169 -6.592 0.180 -1.229 N15 77H 21 77H C16 C18 C 0 1 Y N N 1.845 12.573 15.046 6.125 -0.598 -0.287 C16 77H 22 77H O18 O1 O 0 1 N N N -2.868 14.191 14.635 2.224 -3.688 -0.129 O18 77H 23 77H N19 N5 N 0 1 N N N -1.762 15.992 13.801 1.203 -1.737 0.160 N19 77H 24 77H O22 O2 O 0 1 N N N 0.897 15.644 13.353 4.691 -3.943 -0.432 O22 77H 25 77H O23 O3 O 0 1 N N N 3.087 14.252 13.901 7.149 -2.719 -0.592 O23 77H 26 77H C25 C19 C 0 1 Y N N -0.415 9.444 17.971 6.436 3.635 0.062 C25 77H 27 77H F27 F1 F 0 1 N N N 0.420 7.269 18.360 5.400 5.742 0.378 F27 77H 28 77H C29 C20 C 0 1 N N N -3.015 16.753 13.639 -0.107 -2.387 0.248 C29 77H 29 77H C30 C21 C 0 1 N N N -4.701 19.299 13.913 -3.639 -0.944 0.772 C30 77H 30 77H C31 C22 C 0 1 N N N -3.499 17.380 14.972 -1.189 -1.326 0.464 C31 77H 31 77H C32 C23 C 0 1 N N N -4.872 18.077 14.795 -2.557 -2.005 0.556 C32 77H 32 77H N33 N6 N 0 1 N N N -8.926 21.288 9.353 -7.250 1.052 -3.291 N33 77H 33 77H H1 H1 H 0 1 N N N -6.310 24.744 10.441 -9.078 2.491 0.475 H1 77H 34 77H H2 H2 H 0 1 N N N -4.449 22.284 14.397 -6.263 -0.610 3.231 H2 77H 35 77H H3 H3 H 0 1 N N N 2.076 9.810 15.061 2.979 1.947 0.297 H3 77H 36 77H H4 H4 H 0 1 N N N -1.039 11.420 17.510 7.224 1.669 -0.211 H4 77H 37 77H H5 H5 H 0 1 N N N 2.038 7.717 16.386 3.171 4.391 0.504 H5 77H 38 77H H6 H6 H 0 1 N N N -6.581 20.099 14.683 -5.011 -2.321 1.701 H6 77H 39 77H H7 H7 H 0 1 N N N -6.711 19.339 13.061 -5.207 -2.163 -0.061 H7 77H 40 77H H8 H8 H 0 1 N N N -1.460 12.408 15.556 2.847 0.160 0.147 H8 77H 41 77H H9 H9 H 0 1 N N N 2.757 12.033 15.254 7.091 -0.120 -0.352 H9 77H 42 77H H10 H10 H 0 1 N N N -0.890 16.407 13.540 1.272 -0.773 0.239 H10 77H 43 77H H11 H11 H 0 1 N N N 0.050 16.058 13.238 4.763 -4.416 0.409 H11 77H 44 77H H12 H12 H 0 1 N N N 3.788 13.659 14.144 7.375 -2.856 -1.522 H12 77H 45 77H H13 H13 H 0 1 N N N -1.134 9.322 18.768 7.402 4.114 -0.003 H13 77H 46 77H H14 H14 H 0 1 N N N -2.848 17.559 12.909 -0.308 -2.927 -0.677 H14 77H 47 77H H15 H15 H 0 1 N N N -3.795 16.074 13.263 -0.111 -3.085 1.085 H15 77H 48 77H H16 H16 H 0 1 N N N -4.291 18.996 12.938 -3.635 -0.245 -0.064 H16 77H 49 77H H17 H17 H 0 1 N N N -4.014 20.010 14.396 -3.438 -0.404 1.698 H17 77H 50 77H H18 H18 H 0 1 N N N -3.594 16.587 15.728 -0.988 -0.786 1.390 H18 77H 51 77H H19 H19 H 0 1 N N N -2.760 18.122 15.309 -1.185 -0.627 -0.372 H19 77H 52 77H H20 H20 H 0 1 N N N -5.258 18.384 15.778 -2.561 -2.703 1.393 H20 77H 53 77H H21 H21 H 0 1 N N N -5.581 17.380 14.324 -2.758 -2.545 -0.369 H21 77H 54 77H H22 H22 H 0 1 N N N -9.238 21.959 8.681 -7.804 1.659 -3.805 H22 77H 55 77H H23 H23 H 0 1 N N N -8.551 20.491 8.879 -6.621 0.469 -3.743 H23 77H 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 77H N33 C14 SING N N 1 77H N10 C14 DOUB Y N 2 77H N10 C4 SING Y N 3 77H C14 N15 SING Y N 4 77H C4 C1 DOUB Y N 5 77H N15 C5 DOUB Y N 6 77H C1 C5 SING Y N 7 77H C1 N3 SING Y N 8 77H C5 N6 SING Y N 9 77H N3 C7 DOUB Y N 10 77H N6 C7 SING Y N 11 77H N6 C28 SING N N 12 77H O22 C8 SING N N 13 77H C29 N19 SING N N 14 77H C29 C31 SING N N 15 77H C28 C30 SING N N 16 77H N19 C11 SING N N 17 77H O23 C13 SING N N 18 77H C30 C32 SING N N 19 77H C8 C13 DOUB Y N 20 77H C8 C2 SING Y N 21 77H C11 C2 SING N N 22 77H C11 O18 DOUB N N 23 77H C13 C16 SING Y N 24 77H C2 C9 DOUB Y N 25 77H C32 C31 SING N N 26 77H C16 C12 DOUB Y N 27 77H C9 C12 SING Y N 28 77H C12 C17 SING N N 29 77H C20 C17 DOUB Y N 30 77H C20 C26 SING Y N 31 77H C17 C21 SING Y N 32 77H C26 C24 DOUB Y N 33 77H C21 C25 DOUB Y N 34 77H C24 C25 SING Y N 35 77H C24 F27 SING N N 36 77H C4 H1 SING N N 37 77H C7 H2 SING N N 38 77H C20 H3 SING N N 39 77H C21 H4 SING N N 40 77H C26 H5 SING N N 41 77H C28 H6 SING N N 42 77H C28 H7 SING N N 43 77H C9 H8 SING N N 44 77H C16 H9 SING N N 45 77H N19 H10 SING N N 46 77H O22 H11 SING N N 47 77H O23 H12 SING N N 48 77H C25 H13 SING N N 49 77H C29 H14 SING N N 50 77H C29 H15 SING N N 51 77H C30 H16 SING N N 52 77H C30 H17 SING N N 53 77H C31 H18 SING N N 54 77H C31 H19 SING N N 55 77H C32 H20 SING N N 56 77H C32 H21 SING N N 57 77H N33 H22 SING N N 58 77H N33 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 77H SMILES ACDLabs 12.01 "n1cn(c2c1cnc(n2)N)CCCCCNC(c4c(c(cc(c3ccc(F)cc3)c4)O)O)=O" 77H InChI InChI 1.03 "InChI=1S/C23H23FN6O3/c24-16-6-4-14(5-7-16)15-10-17(20(32)19(31)11-15)22(33)26-8-2-1-3-9-30-13-28-18-12-27-23(25)29-21(18)30/h4-7,10-13,31-32H,1-3,8-9H2,(H,26,33)(H2,25,27,29)" 77H InChIKey InChI 1.03 KUZQYEZWVYHXLQ-UHFFFAOYSA-N 77H SMILES_CANONICAL CACTVS 3.385 "Nc1ncc2ncn(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)c2n1" 77H SMILES CACTVS 3.385 "Nc1ncc2ncn(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)c2n1" 77H SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3nc(nc4)N)F" 77H SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3nc(nc4)N)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 77H "SYSTEMATIC NAME" ACDLabs 12.01 "N-[5-(2-amino-9H-purin-9-yl)pentyl]-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide" 77H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[5-(2-azanylpurin-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 77H "Create component" 2016-09-08 RCSB 77H "Initial release" 2017-08-30 RCSB #