data_573 # _chem_comp.id 573 _chem_comp.name "7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]-N-{[(2S)-2-hydroxypropyl]oxy}furo[3,2-c]pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 F2 I N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-12 _chem_comp.pdbx_modified_date 2014-06-13 _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 489.212 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 573 _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 4MNE _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 573 C1 C1 C 0 1 N N N 1.569 -15.184 -46.516 -4.426 -5.390 1.112 C1 573 1 573 C2 C2 C 0 1 N N S 0.163 -15.749 -46.329 -4.523 -5.112 -0.389 C2 573 2 573 C4 C4 C 0 1 N N N -0.590 -14.903 -45.326 -4.613 -3.603 -0.624 C4 573 3 573 O5 O5 O 0 1 N N N -0.192 -15.258 -44.008 -3.504 -2.956 0.005 O5 573 4 573 N6 N6 N 0 1 N N N -0.610 -16.529 -43.480 -3.493 -1.549 -0.153 N6 573 5 573 C7 C7 C 0 1 N N N -1.898 -16.931 -43.315 -2.501 -0.817 0.392 C7 573 6 573 O8 O8 O 0 1 N N N -2.832 -16.226 -43.659 -1.615 -1.367 1.020 O8 573 7 573 C9 C9 C 0 1 Y N N -2.164 -18.203 -42.728 -2.490 0.590 0.233 C9 573 8 573 C10 C10 C 0 1 Y N N -3.426 -18.716 -42.456 -1.591 1.453 0.825 C10 573 9 573 C11 C11 C 0 1 Y N N -3.190 -20.042 -41.876 -1.971 2.796 0.372 C11 573 10 573 C12 C12 C 0 1 Y N N -3.991 -21.083 -41.403 -1.484 4.082 0.595 C12 573 11 573 N13 N13 N 0 1 Y N N -3.442 -22.193 -40.945 -2.065 5.117 0.024 N13 573 12 573 C14 C14 C 0 1 Y N N -2.126 -22.368 -40.926 -3.115 4.985 -0.770 C14 573 13 573 C15 C15 C 0 1 Y N N -1.261 -21.385 -41.387 -3.660 3.748 -1.044 C15 573 14 573 C16 C16 C 0 1 Y N N -1.788 -20.197 -41.864 -3.087 2.615 -0.468 C16 573 15 573 O17 O17 O 0 1 Y N N -1.214 -19.093 -42.343 -3.356 1.300 -0.527 O17 573 16 573 N19 N19 N 0 1 N N N -4.640 -18.083 -42.699 -0.546 1.121 1.672 N19 573 17 573 C20 C20 C 0 1 Y N N -5.589 -17.807 -41.689 0.690 0.738 1.141 C20 573 18 573 C21 C21 C 0 1 Y N N -5.479 -18.342 -40.404 0.840 0.581 -0.231 C21 573 19 573 C22 C22 C 0 1 Y N N -6.431 -18.064 -39.442 2.061 0.203 -0.753 C22 573 20 573 C23 C23 C 0 1 Y N N -7.520 -17.249 -39.740 3.137 -0.018 0.089 C23 573 21 573 C24 C24 C 0 1 Y N N -7.638 -16.722 -41.021 2.993 0.137 1.456 C24 573 22 573 C25 C25 C 0 1 Y N N -6.679 -16.996 -41.982 1.774 0.521 1.985 C25 573 23 573 O28 O28 O 0 1 N N N -0.578 -15.618 -47.523 -3.362 -5.628 -1.044 O28 573 24 573 F18 F18 F 0 1 N N N 0.085 -21.531 -41.388 -4.733 3.636 -1.858 F18 573 25 573 F26 F26 F 0 1 N N N -6.796 -16.472 -43.210 1.635 0.679 3.319 F26 573 26 573 I27 I27 I 0 1 N N N -8.964 -16.817 -38.273 4.987 -0.591 -0.709 I27 573 27 573 H1 H1 H 0 1 N N N 2.136 -15.292 -45.579 -5.311 -4.997 1.612 H1 573 28 573 H2 H2 H 0 1 N N N 2.081 -15.734 -47.320 -4.362 -6.465 1.280 H2 573 29 573 H3 H3 H 0 1 N N N 1.503 -14.119 -46.784 -3.536 -4.906 1.515 H3 573 30 573 H4 H4 H 0 1 N N N 0.215 -16.794 -45.989 -5.413 -5.596 -0.792 H4 573 31 573 H5 H5 H 0 1 N N N -0.366 -13.840 -45.502 -4.592 -3.400 -1.695 H5 573 32 573 H6 H6 H 0 1 N N N -1.671 -15.074 -45.441 -5.543 -3.224 -0.200 H6 573 33 573 H7 H7 H 0 1 N N N 0.108 -17.171 -43.212 -4.200 -1.112 -0.654 H7 573 34 573 H8 H8 H 0 1 N N N -5.066 -20.980 -41.412 -0.629 4.231 1.237 H8 573 35 573 H9 H9 H 0 1 N N N -1.721 -23.293 -40.544 -3.555 5.866 -1.214 H9 573 36 573 H10 H10 H 0 1 N N N -4.852 -17.809 -43.637 -0.672 1.153 2.633 H10 573 37 573 H11 H11 H 0 1 N N N -4.642 -18.979 -40.160 0.001 0.753 -0.889 H11 573 38 573 H12 H12 H 0 1 N N N -6.330 -18.482 -38.451 2.177 0.080 -1.819 H12 573 39 573 H13 H13 H 0 1 N N N -8.482 -16.095 -41.268 3.834 -0.038 2.111 H13 573 40 573 H14 H14 H 0 1 N N N -1.450 -15.972 -47.395 -3.241 -6.581 -0.938 H14 573 41 # 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 573 O28 C2 SING N N 1 573 C1 C2 SING N N 2 573 C2 C4 SING N N 3 573 C4 O5 SING N N 4 573 O5 N6 SING N N 5 573 O8 C7 DOUB N N 6 573 N6 C7 SING N N 7 573 C7 C9 SING N N 8 573 F26 C25 SING N N 9 573 C9 C10 DOUB Y N 10 573 C9 O17 SING Y N 11 573 N19 C10 SING N N 12 573 N19 C20 SING N N 13 573 C10 C11 SING Y N 14 573 O17 C16 SING Y N 15 573 C25 C20 DOUB Y N 16 573 C25 C24 SING Y N 17 573 C11 C16 DOUB Y N 18 573 C11 C12 SING Y N 19 573 C16 C15 SING Y N 20 573 C20 C21 SING Y N 21 573 C12 N13 DOUB Y N 22 573 F18 C15 SING N N 23 573 C15 C14 DOUB Y N 24 573 C24 C23 DOUB Y N 25 573 N13 C14 SING Y N 26 573 C21 C22 DOUB Y N 27 573 C23 C22 SING Y N 28 573 C23 I27 SING N N 29 573 C1 H1 SING N N 30 573 C1 H2 SING N N 31 573 C1 H3 SING N N 32 573 C2 H4 SING N N 33 573 C4 H5 SING N N 34 573 C4 H6 SING N N 35 573 N6 H7 SING N N 36 573 C12 H8 SING N N 37 573 C14 H9 SING N N 38 573 N19 H10 SING N N 39 573 C21 H11 SING N N 40 573 C22 H12 SING N N 41 573 C24 H13 SING N N 42 573 O28 H14 SING N N 43 # 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 573 SMILES ACDLabs 12.01 "Ic1ccc(c(F)c1)Nc2c3c(oc2C(=O)NOCC(O)C)c(F)cnc3" 573 InChI InChI 1.03 "InChI=1S/C17H14F2IN3O4/c1-8(24)7-26-23-17(25)16-14(10-5-21-6-12(19)15(10)27-16)22-13-3-2-9(20)4-11(13)18/h2-6,8,22,24H,7H2,1H3,(H,23,25)/t8-/m0/s1" 573 InChIKey InChI 1.03 ZEZHPEIEEFTILY-QMMMGPOBSA-N 573 SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)CONC(=O)c1oc2c(F)cncc2c1Nc3ccc(I)cc3F" 573 SMILES CACTVS 3.385 "C[CH](O)CONC(=O)c1oc2c(F)cncc2c1Nc3ccc(I)cc3F" 573 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](CONC(=O)c1c(c2cncc(c2o1)F)Nc3ccc(cc3F)I)O" 573 SMILES "OpenEye OEToolkits" 1.7.6 "CC(CONC(=O)c1c(c2cncc(c2o1)F)Nc3ccc(cc3F)I)O" # 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 573 "SYSTEMATIC NAME" ACDLabs 12.01 "7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]-N-{[(2S)-2-hydroxypropyl]oxy}furo[3,2-c]pyridine-2-carboxamide" 573 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-fluoranyl-3-[(2-fluoranyl-4-iodanyl-phenyl)amino]-N-[(2S)-2-oxidanylpropoxy]furo[3,2-c]pyridine-2-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 573 "Create component" 2013-09-12 RCSB 573 "Initial release" 2014-06-18 RCSB #