data_64O # _chem_comp.id 64O _chem_comp.name "N-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlorophenyl)propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H19 Cl2 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-25 _chem_comp.pdbx_modified_date 2016-05-13 _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 460.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 64O _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 5HK9 _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 64O O4 O1 O 0 1 N N N -24.307 21.214 25.008 7.485 -0.895 -2.077 O4 64O 1 64O N3 N1 N 0 1 N N N -24.186 18.968 24.715 9.582 -0.422 -1.519 N3 64O 2 64O C15 C1 C 0 1 Y N N -21.993 22.008 29.524 4.448 1.478 0.822 C15 64O 3 64O C16 C2 C 0 1 Y N N -22.454 20.980 28.714 5.799 1.480 0.550 C16 64O 4 64O C14 C3 C 0 1 Y N N -21.575 23.212 28.973 3.687 0.339 0.562 C14 64O 5 64O C13 C4 C 0 1 Y N N -21.714 25.535 30.059 1.325 -0.088 -0.108 C13 64O 6 64O C12 C5 C 0 1 Y N N -21.049 24.323 29.837 2.234 0.333 0.859 C12 64O 7 64O N2 N2 N 0 1 N N N -22.964 20.058 26.530 7.774 0.354 -0.264 N2 64O 8 64O C4 C6 C 0 1 Y N N -22.919 29.355 34.791 -4.934 -0.463 0.201 C4 64O 9 64O C5 C7 C 0 1 Y N N -22.742 30.122 33.652 -4.347 0.660 -0.365 C5 64O 10 64O O1 O2 O 0 1 N N N -25.461 29.088 35.857 -6.772 0.869 -1.187 O1 64O 11 64O N1 N3 N 0 1 N N N -23.305 29.886 36.072 -6.296 -0.451 0.531 N1 64O 12 64O C6 C8 C 0 1 Y N N -22.377 29.535 32.444 -3.004 0.649 -0.689 C6 64O 13 64O C3 C9 C 0 1 N N N -24.652 29.689 36.544 -7.172 0.213 -0.249 C3 64O 14 64O C2 C10 C 0 1 N N N -25.067 30.211 37.878 -8.648 0.139 0.045 C2 64O 15 64O C1 C11 C 0 1 N N N -25.487 29.197 38.890 -9.415 0.975 -0.982 C1 64O 16 64O C7 C12 C 0 1 Y N N -22.176 28.164 32.351 -2.242 -0.487 -0.451 C7 64O 17 64O O3 O3 O 0 1 N N N -19.125 22.932 30.212 2.654 1.161 3.060 O3 64O 18 64O O2 O4 O 0 1 N N N -21.844 27.712 31.067 -0.920 -0.498 -0.771 O2 64O 19 64O C8 C13 C 0 1 Y N N -21.161 26.525 30.878 -0.031 -0.093 0.175 C8 64O 20 64O C11 C14 C 0 1 Y N N -19.812 24.117 30.416 1.772 0.748 2.112 C11 64O 21 64O C19 C15 C 0 1 Y N N -22.057 22.342 26.785 5.646 -0.785 -0.253 C19 64O 22 64O C9 C16 C 0 1 Y N N -19.919 26.319 31.451 -0.484 0.316 1.422 C9 64O 23 64O C18 C17 C 0 1 N N N -23.843 20.160 25.404 8.253 -0.341 -1.314 C18 64O 24 64O C10 C18 C 0 1 Y N N -19.274 25.114 31.212 0.414 0.740 2.384 C10 64O 25 64O C17 C19 C 0 1 Y N N -22.496 21.143 27.339 6.403 0.350 0.012 C17 64O 26 64O CL2 CL1 CL 0 0 N N N -22.202 25.671 33.669 -1.875 -3.030 0.415 CL2 64O 27 64O C21 C20 C 0 1 Y N N -22.373 27.387 33.516 -2.828 -1.610 0.116 C21 64O 28 64O C22 C21 C 0 1 Y N N -22.734 28.002 34.695 -4.173 -1.600 0.436 C22 64O 29 64O CL1 CL2 CL 0 0 N N N -22.131 30.479 31.007 -2.270 2.053 -1.398 CL1 64O 30 64O C20 C22 C 0 1 Y N N -21.599 23.366 27.595 4.295 -0.794 0.023 C20 64O 31 64O H1 H1 H 0 1 N N N -24.796 19.006 23.923 9.927 -0.923 -2.276 H1 64O 32 64O H2 H2 H 0 1 N N N -23.818 18.090 25.021 10.195 0.023 -0.913 H2 64O 33 64O H3 H3 H 0 1 N N N -21.959 21.870 30.595 3.980 2.357 1.241 H3 64O 34 64O H4 H4 H 0 1 N N N -22.781 20.051 29.157 6.390 2.361 0.756 H4 64O 35 64O H5 H5 H 0 1 N N N -22.671 25.709 29.590 1.676 -0.407 -1.079 H5 64O 36 64O H6 H6 H 0 1 N N N -22.647 19.142 26.775 8.381 0.858 0.302 H6 64O 37 64O H7 H7 H 0 1 N N N -22.889 31.191 33.702 -4.940 1.543 -0.552 H7 64O 38 64O H8 H8 H 0 1 N N N -22.644 30.388 36.630 -6.608 -0.921 1.320 H8 64O 39 64O H9 H9 H 0 1 N N N -24.217 30.769 38.297 -8.979 -0.898 -0.012 H9 64O 40 64O H10 H10 H 0 1 N N N -25.913 30.896 37.720 -8.839 0.527 1.045 H10 64O 41 64O H11 H11 H 0 1 N N N -25.767 29.705 39.825 -10.482 0.922 -0.769 H11 64O 42 64O H12 H12 H 0 1 N N N -26.350 28.632 38.507 -9.084 2.013 -0.925 H12 64O 43 64O H13 H13 H 0 1 N N N -24.654 28.506 39.084 -9.224 0.587 -1.982 H13 64O 44 64O H14 H14 H 0 1 N N N -18.299 22.960 30.680 2.844 2.109 3.035 H14 64O 45 64O H15 H15 H 0 1 N N N -22.074 22.474 25.713 6.116 -1.662 -0.672 H15 64O 46 64O H16 H16 H 0 1 N N N -19.462 27.078 32.069 -1.542 0.311 1.638 H16 64O 47 64O H17 H17 H 0 1 N N N -18.309 24.946 31.667 0.056 1.061 3.351 H17 64O 48 64O H18 H18 H 0 1 N N N -22.876 27.394 35.576 -4.629 -2.474 0.876 H18 64O 49 64O H19 H19 H 0 1 N N N -21.258 24.290 27.152 3.707 -1.676 -0.183 H19 64O 50 # 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 64O N3 C18 SING N N 1 64O O4 C18 DOUB N N 2 64O C18 N2 SING N N 3 64O N2 C17 SING N N 4 64O C19 C17 DOUB Y N 5 64O C19 C20 SING Y N 6 64O C17 C16 SING Y N 7 64O C20 C14 DOUB Y N 8 64O C16 C15 DOUB Y N 9 64O C14 C15 SING Y N 10 64O C14 C12 SING N N 11 64O C12 C13 DOUB Y N 12 64O C12 C11 SING Y N 13 64O C13 C8 SING Y N 14 64O O3 C11 SING N N 15 64O C11 C10 DOUB Y N 16 64O C8 O2 SING N N 17 64O C8 C9 DOUB Y N 18 64O CL1 C6 SING N N 19 64O O2 C7 SING N N 20 64O C10 C9 SING Y N 21 64O C7 C6 DOUB Y N 22 64O C7 C21 SING Y N 23 64O C6 C5 SING Y N 24 64O C21 CL2 SING N N 25 64O C21 C22 DOUB Y N 26 64O C5 C4 DOUB Y N 27 64O C22 C4 SING Y N 28 64O C4 N1 SING N N 29 64O O1 C3 DOUB N N 30 64O N1 C3 SING N N 31 64O C3 C2 SING N N 32 64O C2 C1 SING N N 33 64O N3 H1 SING N N 34 64O N3 H2 SING N N 35 64O C15 H3 SING N N 36 64O C16 H4 SING N N 37 64O C13 H5 SING N N 38 64O N2 H6 SING N N 39 64O C5 H7 SING N N 40 64O N1 H8 SING N N 41 64O C2 H9 SING N N 42 64O C2 H10 SING N N 43 64O C1 H11 SING N N 44 64O C1 H12 SING N N 45 64O C1 H13 SING N N 46 64O O3 H14 SING N N 47 64O C19 H15 SING N N 48 64O C9 H16 SING N N 49 64O C10 H17 SING N N 50 64O C22 H18 SING N N 51 64O C20 H19 SING N N 52 # 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 64O SMILES ACDLabs 12.01 "O=C(N)Nc3ccc(c2cc(Oc1c(cc(NC(=O)CC)cc1Cl)Cl)ccc2O)cc3" 64O InChI InChI 1.03 "InChI=1S/C22H19Cl2N3O4/c1-2-20(29)26-14-9-17(23)21(18(24)10-14)31-15-7-8-19(28)16(11-15)12-3-5-13(6-4-12)27-22(25)30/h3-11,28H,2H2,1H3,(H,26,29)(H3,25,27,30)" 64O InChIKey InChI 1.03 ULXKYEOCXYPCJV-UHFFFAOYSA-N 64O SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(NC(N)=O)cc3)c(Cl)c1" 64O SMILES CACTVS 3.385 "CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(NC(N)=O)cc3)c(Cl)c1" 64O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCC(=O)Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)NC(=O)N)O)Cl" 64O SMILES "OpenEye OEToolkits" 2.0.4 "CCC(=O)Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)NC(=O)N)O)Cl" # 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 64O "SYSTEMATIC NAME" ACDLabs 12.01 "N-(4-{[4'-(carbamoylamino)-6-hydroxybiphenyl-3-yl]oxy}-3,5-dichlorophenyl)propanamide" 64O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[4-[3-[4-(aminocarbonylamino)phenyl]-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 64O "Create component" 2016-01-25 RCSB 64O "Initial release" 2016-05-18 RCSB #