data_77M # _chem_comp.id 77M _chem_comp.name "N-[2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanylethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 F N O6 S" _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 457.471 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 77M _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 5P99 _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 77M C4 C1 C 0 1 Y N N -0.449 12.837 15.331 -3.907 -0.373 -0.005 C4 77M 1 77M C5 C2 C 0 1 Y N N -0.380 14.057 14.626 -3.779 -1.763 0.000 C5 77M 2 77M C6 C3 C 0 1 Y N N 0.863 14.499 14.103 -4.926 -2.567 0.003 C6 77M 3 77M C7 C4 C 0 1 Y N N 0.576 10.794 16.290 -5.308 1.683 -0.007 C7 77M 4 77M C8 C5 C 0 1 Y N N 1.425 9.748 15.958 -4.173 2.491 0.001 C8 77M 5 77M C10 C6 C 0 1 Y N N 0.447 8.418 17.652 -5.566 4.440 0.004 C10 77M 6 77M C20 C7 C 0 1 Y N N -9.442 21.374 17.314 7.099 2.328 -0.039 C20 77M 7 77M C21 C8 C 0 1 Y N N -9.220 20.765 18.526 8.417 1.892 -0.026 C21 77M 8 77M C22 C9 C 0 1 Y N N -8.104 19.948 18.724 8.704 0.527 -0.009 C22 77M 9 77M C24 C10 C 0 1 Y N N -7.435 20.334 16.486 6.347 0.044 -0.007 C24 77M 10 77M C1 C11 C 0 1 Y N N 1.990 13.692 14.342 -6.187 -1.978 0.000 C1 77M 11 77M C2 C12 C 0 1 Y N N 1.893 12.535 15.063 -6.309 -0.601 -0.005 C2 77M 12 77M C3 C13 C 0 1 Y N N 0.668 12.053 15.526 -5.170 0.206 -0.008 C3 77M 13 77M C9 C14 C 0 1 Y N N 1.394 8.546 16.632 -4.306 3.864 0.007 C9 77M 14 77M C11 C15 C 0 1 Y N N -0.429 9.426 17.985 -6.698 3.641 -0.004 C11 77M 15 77M C12 C16 C 0 1 Y N N -0.373 10.588 17.295 -6.574 2.266 -0.010 C12 77M 16 77M F13 F1 F 0 1 N N N 0.402 7.227 18.338 -5.692 5.785 0.010 F13 77M 17 77M O14 O1 O 0 1 N N N 3.187 14.169 13.890 -7.301 -2.758 0.003 O14 77M 18 77M O15 O2 O 0 1 N N N 1.044 15.595 13.339 -4.807 -3.919 0.008 O15 77M 19 77M C16 C17 C 0 1 N N N -1.611 14.840 14.419 -2.440 -2.382 0.003 C16 77M 20 77M N17 N1 N 0 1 N N N -1.574 16.052 13.900 -1.338 -1.606 -0.000 N17 77M 21 77M O18 O3 O 0 1 N N N -2.698 14.361 14.813 -2.330 -3.593 0.007 O18 77M 22 77M C19 C18 C 0 1 Y N N -8.564 21.151 16.283 6.067 1.416 -0.030 C19 77M 23 77M C23 C19 C 0 1 Y N N -7.202 19.746 17.726 7.677 -0.395 -0.005 C23 77M 24 77M C25 C20 C 0 1 N N N -6.496 20.063 15.385 5.250 -0.931 -0.003 C25 77M 25 77M O26 O4 O 0 1 N N N -6.698 20.500 14.244 5.494 -2.119 0.001 O26 77M 26 77M C27 C21 C 0 1 N N N -5.455 18.984 15.635 3.819 -0.456 -0.005 C27 77M 27 77M S28 S1 S 0 1 N N N -4.386 18.866 14.206 2.707 -1.889 0.001 S28 77M 28 77M C29 C22 C 0 1 N N N -3.182 17.681 14.901 1.060 -1.127 -0.002 C29 77M 29 77M C30 C23 C 0 1 N N N -2.776 16.806 13.731 -0.008 -2.222 0.002 C30 77M 30 77M O31 O5 O 0 1 N N N -7.838 19.340 19.915 9.997 0.104 0.003 O31 77M 31 77M O32 O6 O 0 1 N N N -10.088 20.992 19.558 9.429 2.797 -0.030 O32 77M 32 77M H1 H1 H 0 1 N N N -1.399 12.510 15.727 -3.026 0.252 -0.003 H1 77M 33 77M H2 H2 H 0 1 N N N 2.129 9.879 15.150 -3.190 2.043 0.004 H2 77M 34 77M H3 H3 H 0 1 N N N -10.296 22.020 17.175 6.881 3.386 -0.052 H3 77M 35 77M H4 H4 H 0 1 N N N 2.792 11.977 15.281 -7.290 -0.148 -0.008 H4 77M 36 77M H5 H5 H 0 1 N N N 2.070 7.741 16.384 -3.427 4.491 0.014 H5 77M 37 77M H6 H6 H 0 1 N N N -1.146 9.292 18.781 -7.678 4.094 -0.006 H6 77M 38 77M H7 H7 H 0 1 N N N -1.077 11.374 17.526 -7.456 1.644 -0.017 H7 77M 39 77M H8 H8 H 0 1 N N N 3.876 13.550 14.103 -7.623 -2.981 0.887 H8 77M 40 77M H9 H9 H 0 1 N N N 0.219 16.058 13.248 -4.772 -4.314 -0.874 H9 77M 41 77M H10 H10 H 0 1 N N N -0.698 16.446 13.623 -1.425 -0.640 -0.004 H10 77M 42 77M H11 H11 H 0 1 N N N -8.739 21.602 15.317 5.043 1.758 -0.031 H11 77M 43 77M H12 H12 H 0 1 N N N -6.323 19.141 17.892 7.899 -1.452 0.012 H12 77M 44 77M H13 H13 H 0 1 N N N -5.956 18.019 15.802 3.636 0.149 0.883 H13 77M 45 77M H14 H14 H 0 1 N N N -4.858 19.245 16.522 3.636 0.142 -0.897 H14 77M 46 77M H15 H15 H 0 1 N N N -3.647 17.076 15.693 0.947 -0.505 0.885 H15 77M 47 77M H16 H16 H 0 1 N N N -2.309 18.211 15.309 0.947 -0.511 -0.895 H16 77M 48 77M H17 H17 H 0 1 N N N -2.645 17.457 12.854 0.105 -2.837 0.894 H17 77M 49 77M H18 H18 H 0 1 N N N -3.595 16.096 13.542 0.105 -2.844 -0.886 H18 77M 50 77M H19 H19 H 0 1 N N N -8.526 19.546 20.537 10.366 -0.008 0.890 H19 77M 51 77M H20 H20 H 0 1 N N N -9.804 20.506 20.324 9.717 3.069 0.853 H20 77M 52 # 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 77M O15 C6 SING N N 1 77M C30 N17 SING N N 2 77M C30 C29 SING N N 3 77M O14 C1 SING N N 4 77M N17 C16 SING N N 5 77M C6 C1 DOUB Y N 6 77M C6 C5 SING Y N 7 77M S28 C29 SING N N 8 77M S28 C27 SING N N 9 77M O26 C25 DOUB N N 10 77M C1 C2 SING Y N 11 77M C16 C5 SING N N 12 77M C16 O18 DOUB N N 13 77M C5 C4 DOUB Y N 14 77M C2 C3 DOUB Y N 15 77M C4 C3 SING Y N 16 77M C25 C27 SING N N 17 77M C25 C24 SING N N 18 77M C3 C7 SING N N 19 77M C8 C7 DOUB Y N 20 77M C8 C9 SING Y N 21 77M C19 C24 DOUB Y N 22 77M C19 C20 SING Y N 23 77M C7 C12 SING Y N 24 77M C24 C23 SING Y N 25 77M C9 C10 DOUB Y N 26 77M C12 C11 DOUB Y N 27 77M C20 C21 DOUB Y N 28 77M C10 C11 SING Y N 29 77M C10 F13 SING N N 30 77M C23 C22 DOUB Y N 31 77M C21 C22 SING Y N 32 77M C21 O32 SING N N 33 77M C22 O31 SING N N 34 77M C4 H1 SING N N 35 77M C8 H2 SING N N 36 77M C20 H3 SING N N 37 77M C2 H4 SING N N 38 77M C9 H5 SING N N 39 77M C11 H6 SING N N 40 77M C12 H7 SING N N 41 77M O14 H8 SING N N 42 77M O15 H9 SING N N 43 77M N17 H10 SING N N 44 77M C19 H11 SING N N 45 77M C23 H12 SING N N 46 77M C27 H13 SING N N 47 77M C27 H14 SING N N 48 77M C29 H15 SING N N 49 77M C29 H16 SING N N 50 77M C30 H17 SING N N 51 77M C30 H18 SING N N 52 77M O31 H19 SING N N 53 77M O32 H20 SING N N 54 # 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 77M SMILES ACDLabs 12.01 "c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCCSCC(c3cc(c(cc3)O)O)=O)O)O" 77M InChI InChI 1.03 "InChI=1S/C23H20FNO6S/c24-16-4-1-13(2-5-16)15-9-17(22(30)20(28)11-15)23(31)25-7-8-32-12-21(29)14-3-6-18(26)19(27)10-14/h1-6,9-11,26-28,30H,7-8,12H2,(H,25,31)" 77M InChIKey InChI 1.03 HAURVZGCSFOKBL-UHFFFAOYSA-N 77M SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(cc1O)C(=O)CSCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3" 77M SMILES CACTVS 3.385 "Oc1ccc(cc1O)C(=O)CSCCNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3" 77M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCSCC(=O)c3ccc(c(c3)O)O)F" 77M SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCSCC(=O)c3ccc(c(c3)O)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 77M "SYSTEMATIC NAME" ACDLabs 12.01 "N-(2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl}ethyl)-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide" 77M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[2-[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanylidene-ethyl]sulfanylethyl]-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 77M "Create component" 2016-09-08 RCSB 77M "Initial release" 2017-08-30 RCSB #