data_64N # _chem_comp.id 64N _chem_comp.name "5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H18 Cl2 N2 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 445.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 64N _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 5HKA _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 64N C18 C1 C 0 1 Y N N -22.249 22.285 26.337 -5.864 0.911 -0.869 C18 64N 1 64N C14 C2 C 0 1 Y N N -21.861 23.011 28.614 -3.987 -0.082 0.250 C14 64N 2 64N C13 C3 C 0 1 Y N N -22.019 24.990 30.160 -1.583 0.158 -0.366 C13 64N 3 64N C12 C4 C 0 1 Y N N -21.217 23.971 29.607 -2.551 -0.050 0.616 C12 64N 4 64N C17 C5 C 0 1 Y N N -23.107 21.271 26.776 -6.673 -0.143 -0.435 C17 64N 5 64N C16 C6 C 0 1 Y N N -23.344 21.140 28.148 -6.127 -1.166 0.344 C16 64N 6 64N C15 C7 C 0 1 Y N N -22.728 22.006 29.048 -4.793 -1.135 0.683 C15 64N 7 64N C11 C8 C 0 1 Y N N -19.894 23.913 29.997 -2.162 -0.227 1.947 C11 64N 8 64N C10 C9 C 0 1 Y N N -19.417 24.870 30.926 -0.818 -0.195 2.283 C10 64N 9 64N C8 C10 C 0 1 Y N N -21.559 25.942 31.098 -0.244 0.188 -0.018 C8 64N 10 64N N2 N1 N 0 1 N N N -24.439 19.158 26.243 -8.883 -1.191 -0.381 N2 64N 11 64N C7 C11 C 0 1 Y N N -22.344 27.779 32.628 2.005 0.408 -0.589 C7 64N 12 64N O4 O1 O 0 1 N N N -23.848 20.609 24.586 -8.578 0.716 -1.477 O4 64N 13 64N C5 C12 C 0 1 Y N N -22.297 28.101 35.051 4.068 -0.745 -0.174 C5 64N 14 64N C6 C13 C 0 1 Y N N -22.385 27.271 33.939 2.743 -0.768 -0.566 C6 64N 15 64N O3 O2 O 0 1 N N N -19.051 22.942 29.495 -3.100 -0.430 2.909 O3 64N 16 64N N1 N2 N 0 1 N N N -22.089 30.292 36.100 5.998 0.474 0.615 N1 64N 17 64N O1 O3 O 0 1 N N N -22.417 32.174 37.389 6.523 -1.169 -0.781 O1 64N 18 64N O2 O4 O 0 1 N N N -22.491 26.900 31.531 0.701 0.386 -0.975 O2 64N 19 64N C1 C14 C 0 1 N N N -22.423 33.401 34.436 9.144 -1.295 -0.397 C1 64N 20 64N C4 C15 C 0 1 Y N N -22.182 29.474 34.903 4.658 0.452 0.208 C4 64N 21 64N C19 C16 C 0 1 Y N N -21.634 23.144 27.247 -4.531 0.941 -0.528 C19 64N 22 64N C20 C17 C 0 1 N N N -23.789 20.348 25.785 -8.104 -0.175 -0.799 C20 64N 23 64N C21 C18 C 0 1 Y N N -22.248 29.189 32.478 2.597 1.606 -0.213 C21 64N 24 64N C2 C19 C 0 1 N N N -23.268 32.455 35.241 8.352 -0.256 0.399 C2 64N 25 64N C3 C20 C 0 1 N N N -22.576 31.642 36.309 6.893 -0.351 0.035 C3 64N 26 64N C22 C21 C 0 1 Y N N -22.151 29.986 33.609 3.921 1.628 0.185 C22 64N 27 64N CL2 CL1 CL 0 0 N N N -22.190 30.108 30.985 1.675 3.077 -0.242 CL2 64N 28 64N CL1 CL2 CL 0 0 N N N -22.523 25.590 34.256 2.000 -2.267 -1.029 CL1 64N 29 64N C9 C22 C 0 1 Y N N -20.227 25.876 31.481 0.137 0.012 1.306 C9 64N 30 64N H1 H1 H 0 1 N N N -22.061 22.404 25.280 -6.285 1.701 -1.475 H1 64N 31 64N H2 H2 H 0 1 N N N -23.051 25.047 29.847 -1.878 0.291 -1.396 H2 64N 32 64N H3 H3 H 0 1 N N N -24.005 20.367 28.510 -6.751 -1.981 0.680 H3 64N 33 64N H4 H4 H 0 1 N N N -22.925 21.898 30.104 -4.371 -1.926 1.285 H4 64N 34 64N H5 H5 H 0 1 N N N -18.380 24.825 31.223 -0.516 -0.332 3.311 H5 64N 35 64N H6 H6 H 0 1 N N N -24.921 18.570 25.593 -9.823 -1.212 -0.620 H6 64N 36 64N H7 H7 H 0 1 N N N -24.411 18.915 27.213 -8.504 -1.902 0.160 H7 64N 37 64N H8 H8 H 0 1 N N N -22.319 27.671 36.041 4.641 -1.660 -0.156 H8 64N 38 64N H9 H9 H 0 1 N N N -18.184 23.051 29.868 -3.318 -1.360 3.056 H9 64N 39 64N H10 H10 H 0 1 N N N -21.630 29.869 36.881 6.282 1.082 1.316 H10 64N 40 64N H11 H11 H 0 1 N N N -23.054 33.923 33.701 9.023 -1.106 -1.463 H11 64N 41 64N H12 H12 H 0 1 N N N -21.957 34.137 35.107 10.200 -1.226 -0.133 H12 64N 42 64N H13 H13 H 0 1 N N N -21.639 32.836 33.910 8.775 -2.293 -0.160 H13 64N 43 64N H14 H14 H 0 1 N N N -20.975 23.920 26.888 -3.906 1.755 -0.864 H14 64N 44 64N H15 H15 H 0 1 N N N -24.051 33.050 35.734 8.473 -0.445 1.465 H15 64N 45 64N H16 H16 H 0 1 N N N -23.733 31.748 34.538 8.721 0.742 0.162 H16 64N 46 64N H17 H17 H 0 1 N N N -22.047 31.053 33.480 4.381 2.560 0.478 H17 64N 47 64N H18 H18 H 0 1 N N N -19.821 26.582 32.190 1.183 0.036 1.573 H18 64N 48 # 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 64N O4 C20 DOUB N N 1 64N C20 N2 SING N N 2 64N C20 C17 SING N N 3 64N C18 C17 DOUB Y N 4 64N C18 C19 SING Y N 5 64N C17 C16 SING Y N 6 64N C19 C14 DOUB Y N 7 64N C16 C15 DOUB Y N 8 64N C14 C15 SING Y N 9 64N C14 C12 SING N N 10 64N O3 C11 SING N N 11 64N C12 C11 DOUB Y N 12 64N C12 C13 SING Y N 13 64N C11 C10 SING Y N 14 64N C13 C8 DOUB Y N 15 64N C10 C9 DOUB Y N 16 64N CL2 C21 SING N N 17 64N C8 C9 SING Y N 18 64N C8 O2 SING N N 19 64N O2 C7 SING N N 20 64N C21 C7 DOUB Y N 21 64N C21 C22 SING Y N 22 64N C7 C6 SING Y N 23 64N C22 C4 DOUB Y N 24 64N C6 CL1 SING N N 25 64N C6 C5 DOUB Y N 26 64N C1 C2 SING N N 27 64N C4 C5 SING Y N 28 64N C4 N1 SING N N 29 64N C2 C3 SING N N 30 64N N1 C3 SING N N 31 64N C3 O1 DOUB N N 32 64N C18 H1 SING N N 33 64N C13 H2 SING N N 34 64N C16 H3 SING N N 35 64N C15 H4 SING N N 36 64N C10 H5 SING N N 37 64N N2 H6 SING N N 38 64N N2 H7 SING N N 39 64N C5 H8 SING N N 40 64N O3 H9 SING N N 41 64N N1 H10 SING N N 42 64N C1 H11 SING N N 43 64N C1 H12 SING N N 44 64N C1 H13 SING N N 45 64N C19 H14 SING N N 46 64N C2 H15 SING N N 47 64N C2 H16 SING N N 48 64N C22 H17 SING N N 49 64N C9 H18 SING N N 50 # 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 64N SMILES ACDLabs 12.01 "c3c(ccc(c1cc(ccc1O)Oc2c(cc(NC(=O)CC)cc2Cl)Cl)c3)C(N)=O" 64N InChI InChI 1.03 "InChI=1S/C22H18Cl2N2O4/c1-2-20(28)26-14-9-17(23)21(18(24)10-14)30-15-7-8-19(27)16(11-15)12-3-5-13(6-4-12)22(25)29/h3-11,27H,2H2,1H3,(H2,25,29)(H,26,28)" 64N InChIKey InChI 1.03 PKFMISFXTVJIPA-UHFFFAOYSA-N 64N SMILES_CANONICAL CACTVS 3.385 "CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(cc3)C(N)=O)c(Cl)c1" 64N SMILES CACTVS 3.385 "CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(c2)c3ccc(cc3)C(N)=O)c(Cl)c1" 64N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCC(=O)Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)C(=O)N)O)Cl" 64N SMILES "OpenEye OEToolkits" 2.0.4 "CCC(=O)Nc1cc(c(c(c1)Cl)Oc2ccc(c(c2)c3ccc(cc3)C(=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 64N "SYSTEMATIC NAME" ACDLabs 12.01 "5'-[2,6-dichloro-4-(propanoylamino)phenoxy]-2'-hydroxybiphenyl-4-carboxamide" 64N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "4-[5-[2,6-bis(chloranyl)-4-(propanoylamino)phenoxy]-2-oxidanyl-phenyl]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 64N "Create component" 2016-01-25 RCSB 64N "Initial release" 2016-05-18 RCSB #