data_77P # _chem_comp.id 77P _chem_comp.name "N-[2-[[5-(4-fluorophenyl)-2,3-dihydroxybenzoyl]amino]ethyl]-6-hydroxypyrimidine-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 F N4 O5" _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 412.371 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 77P _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 5P9B _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 77P C4 C1 C 0 1 Y N N 1.395 9.696 15.848 6.060 1.410 0.002 C4 77P 1 77P C5 C2 C 0 1 Y N N 0.557 10.710 16.222 4.691 1.148 -0.000 C5 77P 2 77P C6 C3 C 0 1 Y N N -0.375 10.589 17.239 3.783 2.205 -0.002 C6 77P 3 77P C7 C4 C 0 1 Y N N 0.675 12.028 15.500 4.202 -0.253 -0.002 C7 77P 4 77P C8 C5 C 0 1 Y N N 1.942 12.431 14.968 5.114 -1.310 -0.001 C8 77P 5 77P C10 C6 C 0 1 Y N N 0.825 14.405 14.024 3.298 -2.886 -0.003 C10 77P 6 77P C20 C7 C 0 1 Y N N -6.502 19.713 16.343 -6.866 1.453 0.010 C20 77P 7 77P C21 C8 C 0 1 N N N -4.791 19.048 14.621 -4.488 0.692 0.008 C21 77P 8 77P C26 C9 C 0 1 Y N N -8.102 20.526 14.331 -7.682 -1.103 -0.002 C26 77P 9 77P C1 C10 C 0 1 Y N N -0.445 9.378 17.910 4.243 3.506 -0.001 C1 77P 10 77P C2 C11 C 0 1 Y N N 0.408 8.383 17.545 5.604 3.762 0.002 C2 77P 11 77P C3 C12 C 0 1 Y N N 1.335 8.499 16.529 6.510 2.714 0.003 C3 77P 12 77P C9 C13 C 0 1 Y N N 1.982 13.653 14.283 4.664 -2.617 -0.001 C9 77P 13 77P C11 C14 C 0 1 Y N N -0.416 14.007 14.568 2.378 -1.829 0.001 C11 77P 14 77P C12 C15 C 0 1 Y N N -0.446 12.792 15.264 2.837 -0.511 0.002 C12 77P 15 77P F13 F1 F 0 1 N N N 0.337 7.159 18.191 6.050 5.038 0.002 F13 77P 16 77P C14 C16 C 0 1 N N N -1.614 14.820 14.383 0.929 -2.109 -0.001 C14 77P 17 77P N15 N1 N 0 1 N N N -1.562 16.036 13.851 0.047 -1.091 0.003 N15 77P 18 77P O16 O1 O 0 1 N N N -2.664 14.339 14.837 0.532 -3.258 -0.007 O16 77P 19 77P O17 O2 O 0 1 N N N 1.011 15.521 13.306 2.858 -4.170 -0.004 O17 77P 20 77P O18 O3 O 0 1 N N N 3.205 14.057 13.815 5.558 -3.642 -0.001 O18 77P 21 77P C19 C17 C 0 1 Y N N -6.142 19.567 14.989 -5.945 0.410 0.006 C19 77P 22 77P N22 N2 N 0 1 Y N N -6.923 20.030 13.997 -6.392 -0.845 -0.000 N22 77P 23 77P C23 C18 C 0 1 Y N N -7.768 20.286 16.603 -8.225 1.133 0.008 C23 77P 24 77P N24 N3 N 0 1 N N N -4.305 18.019 15.371 -3.605 -0.327 0.004 N24 77P 25 77P O25 O4 O 0 1 N N N -4.211 19.621 13.674 -4.091 1.840 0.014 O25 77P 26 77P N27 N4 N 0 1 Y N N -8.535 20.657 15.589 -8.586 -0.143 -0.004 N27 77P 27 77P O28 O5 O 0 1 N N N -8.188 20.383 17.868 -9.162 2.112 0.018 O28 77P 28 77P C29 C19 C 0 1 N N N -2.973 17.515 15.128 -2.166 -0.049 0.006 C29 77P 29 77P C30 C20 C 0 1 N N N -2.806 16.874 13.738 -1.392 -1.368 0.001 C30 77P 30 77P H1 H1 H 0 1 N N N 2.091 9.831 15.034 6.767 0.594 0.008 H1 77P 31 77P H2 H2 H 0 1 N N N -1.025 11.410 17.501 2.722 2.006 -0.004 H2 77P 32 77P H3 H3 H 0 1 N N N 2.825 11.822 15.089 6.174 -1.105 0.001 H3 77P 33 77P H4 H4 H 0 1 N N N -5.844 19.403 17.142 -6.538 2.482 0.019 H4 77P 34 77P H5 H5 H 0 1 N N N -8.758 20.846 13.535 -8.010 -2.132 -0.012 H5 77P 35 77P H6 H6 H 0 1 N N N -1.161 9.228 18.705 3.540 4.326 -0.002 H6 77P 36 77P H7 H7 H 0 1 N N N 1.991 7.679 16.276 7.571 2.918 0.005 H7 77P 37 77P H8 H8 H 0 1 N N N -1.396 12.436 15.634 2.132 0.307 0.006 H8 77P 38 77P H9 H9 H 0 1 N N N -0.689 16.397 13.523 0.363 -0.174 0.007 H9 77P 39 77P H10 H10 H 0 1 N N N 0.178 15.961 13.182 2.730 -4.542 0.879 H10 77P 40 77P H11 H11 H 0 1 N N N 3.869 13.433 14.083 5.817 -3.938 -0.884 H11 77P 41 77P H12 H12 H 0 1 N N N -4.870 17.613 16.089 -3.921 -1.243 -0.001 H12 77P 42 77P H14 H14 H 0 1 N N N -2.742 16.757 15.891 -1.906 0.529 -0.881 H14 77P 43 77P H15 H15 H 0 1 N N N -2.263 18.351 15.214 -1.907 0.520 0.899 H15 77P 44 77P H16 H16 H 0 1 N N N -2.684 17.648 12.966 -1.651 -1.938 -0.892 H16 77P 45 77P H17 H17 H 0 1 N N N -3.676 16.246 13.493 -1.652 -1.946 0.888 H17 77P 46 77P H13 H13 H 0 1 N N N -9.068 20.740 17.883 -9.435 2.405 -0.863 H13 77P 47 # 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 77P O17 C10 SING N N 1 77P O25 C21 DOUB N N 2 77P C30 N15 SING N N 3 77P C30 C29 SING N N 4 77P O18 C9 SING N N 5 77P N15 C14 SING N N 6 77P N22 C26 DOUB Y N 7 77P N22 C19 SING Y N 8 77P C10 C9 DOUB Y N 9 77P C10 C11 SING Y N 10 77P C9 C8 SING Y N 11 77P C26 N27 SING Y N 12 77P C14 C11 SING N N 13 77P C14 O16 DOUB N N 14 77P C11 C12 DOUB Y N 15 77P C21 C19 SING N N 16 77P C21 N24 SING N N 17 77P C8 C7 DOUB Y N 18 77P C19 C20 DOUB Y N 19 77P C29 N24 SING N N 20 77P C12 C7 SING Y N 21 77P C7 C5 SING N N 22 77P N27 C23 DOUB Y N 23 77P C4 C5 DOUB Y N 24 77P C4 C3 SING Y N 25 77P C5 C6 SING Y N 26 77P C20 C23 SING Y N 27 77P C3 C2 DOUB Y N 28 77P C23 O28 SING N N 29 77P C6 C1 DOUB Y N 30 77P C2 C1 SING Y N 31 77P C2 F13 SING N N 32 77P C4 H1 SING N N 33 77P C6 H2 SING N N 34 77P C8 H3 SING N N 35 77P C20 H4 SING N N 36 77P C26 H5 SING N N 37 77P C1 H6 SING N N 38 77P C3 H7 SING N N 39 77P C12 H8 SING N N 40 77P N15 H9 SING N N 41 77P O17 H10 SING N N 42 77P O18 H11 SING N N 43 77P N24 H12 SING N N 44 77P C29 H14 SING N N 45 77P C29 H15 SING N N 46 77P C30 H16 SING N N 47 77P C30 H17 SING N N 48 77P O28 H13 SING N N 49 # 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 77P SMILES ACDLabs 12.01 "c1c(ccc(F)c1)c2cc(c(c(c2)C(=O)NCCNC(c3cc(O)ncn3)=O)O)O" 77P InChI InChI 1.03 "InChI=1S/C20H17FN4O5/c21-13-3-1-11(2-4-13)12-7-14(18(28)16(26)8-12)19(29)22-5-6-23-20(30)15-9-17(27)25-10-24-15/h1-4,7-10,26,28H,5-6H2,(H,22,29)(H,23,30)(H,24,25,27)" 77P InChIKey InChI 1.03 OVOPZHOSJPXQEE-UHFFFAOYSA-N 77P SMILES_CANONICAL CACTVS 3.385 "Oc1cc(ncn1)C(=O)NCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3" 77P SMILES CACTVS 3.385 "Oc1cc(ncn1)C(=O)NCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3" 77P SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCNC(=O)c3cc(ncn3)O)F" 77P SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCNC(=O)c3cc(ncn3)O)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 77P "SYSTEMATIC NAME" ACDLabs 12.01 "N-{2-[(4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carbonyl)amino]ethyl}-6-hydroxypyrimidine-4-carboxamide" 77P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-[[5-(4-fluorophenyl)-2,3-bis(oxidanyl)phenyl]carbonylamino]ethyl]-6-oxidanyl-pyrimidine-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 77P "Create component" 2016-09-08 RCSB 77P "Initial release" 2017-08-30 RCSB #