data_3EX # _chem_comp.id 3EX _chem_comp.name "3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 F N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-04 _chem_comp.pdbx_modified_date 2014-09-19 _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 371.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3EX _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 4U80 _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 3EX O3 O1 O 0 1 N N N -28.645 29.414 13.373 -3.968 1.731 0.308 O3 3EX 1 3EX C4 C1 C 0 1 Y N N -33.955 31.233 13.164 -1.157 -3.119 0.344 C4 3EX 2 3EX C5 C2 C 0 1 Y N N -34.463 30.549 14.235 -0.004 -2.678 -0.335 C5 3EX 3 3EX O4 O2 O 0 1 N N N -25.547 30.123 14.846 -6.146 3.416 -0.514 O4 3EX 4 3EX C6 C3 C 0 1 Y N N -33.365 29.784 14.672 -0.244 -1.267 -0.654 C6 3EX 5 3EX N1 N1 N 0 1 Y N N -36.578 31.594 13.881 0.951 -4.814 -0.131 N1 3EX 6 3EX C7 C4 C 0 1 Y N N -32.245 30.035 13.881 -1.497 -0.978 -0.151 C7 3EX 7 3EX C8 C5 C 0 1 N N N -30.862 29.502 13.989 -2.142 0.280 -0.231 C8 3EX 8 3EX N2 N2 N 0 1 N N N -29.895 29.926 13.183 -3.323 0.473 0.389 N2 3EX 9 3EX C9 C6 C 0 1 N N N -27.491 30.260 13.397 -5.210 1.793 1.012 C9 3EX 10 3EX C10 C7 C 0 1 Y N N -34.048 27.892 16.118 1.658 0.213 -0.632 C10 3EX 11 3EX C11 C8 C 0 1 Y N N -35.215 27.590 15.430 1.923 -0.131 0.687 C11 3EX 12 3EX C12 C9 C 0 1 Y N N -36.029 26.546 15.846 2.957 0.484 1.366 C12 3EX 13 3EX N3 N3 N 0 1 N N N -33.243 28.921 15.737 0.608 -0.403 -1.321 N3 3EX 14 3EX C13 C10 C 0 1 Y N N -35.686 25.781 16.956 3.729 1.441 0.734 C13 3EX 15 3EX C14 C11 C 0 1 Y N N -34.510 26.072 17.646 3.470 1.788 -0.579 C14 3EX 16 3EX C15 C12 C 0 1 Y N N -33.693 27.124 17.228 2.436 1.177 -1.265 C15 3EX 17 3EX F1 F1 F 0 1 N N N -32.559 27.398 17.903 2.183 1.515 -2.549 F1 3EX 18 3EX C16 C13 C 0 1 N N N -36.588 24.661 17.357 4.856 2.109 1.480 C16 3EX 19 3EX C18 C14 C 0 1 N N N -36.708 24.506 18.865 5.543 3.297 0.804 C18 3EX 20 3EX C17 C15 C 0 1 N N N -35.789 23.585 18.079 6.268 1.954 0.912 C17 3EX 21 3EX C3 C16 C 0 1 Y N N -35.798 30.742 14.589 1.042 -3.570 -0.555 C3 3EX 22 3EX C2 C17 C 0 1 Y N N -36.100 32.262 12.826 -0.113 -5.259 0.518 C2 3EX 23 3EX O1 O3 O 0 1 Y N N -32.587 30.929 12.927 -2.011 -2.086 0.431 O1 3EX 24 3EX C1 C18 C 0 1 Y N N -34.769 32.094 12.443 -1.194 -4.444 0.773 C1 3EX 25 3EX O2 O4 O 0 1 N N N -30.608 28.719 14.886 -1.630 1.188 -0.862 O2 3EX 26 3EX C19 C19 C 0 1 N N N -26.968 30.314 14.831 -5.815 3.190 0.857 C19 3EX 27 3EX H1 H1 H 0 1 N N N -25.232 30.158 15.741 -6.535 4.284 -0.687 H1 3EX 28 3EX H2 H2 H 0 1 N N N -30.077 30.596 12.463 -3.731 -0.250 0.891 H2 3EX 29 3EX H3 H3 H 0 1 N N N -26.715 29.851 12.733 -5.897 1.052 0.603 H3 3EX 30 3EX H4 H4 H 0 1 N N N -27.764 31.272 13.062 -5.040 1.586 2.069 H4 3EX 31 3EX H5 H5 H 0 1 N N N -35.492 28.172 14.564 1.320 -0.878 1.181 H5 3EX 32 3EX H6 H6 H 0 1 N N N -36.936 26.326 15.303 3.162 0.216 2.392 H6 3EX 33 3EX H7 H7 H 0 1 N N N -32.443 29.073 16.318 0.477 -0.225 -2.265 H7 3EX 34 3EX H8 H8 H 0 1 N N N -34.230 25.482 18.506 4.075 2.536 -1.069 H8 3EX 35 3EX H9 H9 H 0 1 N N N -37.431 24.371 16.712 4.750 2.139 2.564 H9 3EX 36 3EX H10 H10 H 0 1 N N N -36.282 25.270 19.532 5.181 3.596 -0.180 H10 3EX 37 3EX H11 H11 H 0 1 N N N -37.636 24.112 19.305 5.889 4.109 1.444 H11 3EX 38 3EX H12 H12 H 0 1 N N N -36.052 22.525 17.950 7.091 1.882 1.623 H12 3EX 39 3EX H13 H13 H 0 1 N N N -34.698 23.683 18.177 6.382 1.369 -0.000 H13 3EX 40 3EX H14 H14 H 0 1 N N N -36.212 30.209 15.432 1.930 -3.242 -1.075 H14 3EX 41 3EX H15 H15 H 0 1 N N N -36.743 32.930 12.272 -0.139 -6.288 0.845 H15 3EX 42 3EX H16 H16 H 0 1 N N N -34.376 32.630 11.592 -2.054 -4.825 1.304 H16 3EX 43 3EX H17 H17 H 0 1 N N N -27.208 31.294 15.269 -5.092 3.937 1.185 H17 3EX 44 3EX H18 H18 H 0 1 N N N -27.448 29.521 15.423 -6.716 3.265 1.466 H18 3EX 45 # 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 3EX C1 C2 DOUB Y N 1 3EX C1 C4 SING Y N 2 3EX C2 N1 SING Y N 3 3EX O1 C4 SING Y N 4 3EX O1 C7 SING Y N 5 3EX C4 C5 DOUB Y N 6 3EX N2 O3 SING N N 7 3EX N2 C8 SING N N 8 3EX O3 C9 SING N N 9 3EX C9 C19 SING N N 10 3EX N1 C3 DOUB Y N 11 3EX C7 C8 SING N N 12 3EX C7 C6 DOUB Y N 13 3EX C8 O2 DOUB N N 14 3EX C5 C3 SING Y N 15 3EX C5 C6 SING Y N 16 3EX C6 N3 SING N N 17 3EX C19 O4 SING N N 18 3EX C11 C12 DOUB Y N 19 3EX C11 C10 SING Y N 20 3EX N3 C10 SING N N 21 3EX C12 C13 SING Y N 22 3EX C10 C15 DOUB Y N 23 3EX C13 C16 SING N N 24 3EX C13 C14 DOUB Y N 25 3EX C15 C14 SING Y N 26 3EX C15 F1 SING N N 27 3EX C16 C17 SING N N 28 3EX C16 C18 SING N N 29 3EX C17 C18 SING N N 30 3EX O4 H1 SING N N 31 3EX N2 H2 SING N N 32 3EX C9 H3 SING N N 33 3EX C9 H4 SING N N 34 3EX C11 H5 SING N N 35 3EX C12 H6 SING N N 36 3EX N3 H7 SING N N 37 3EX C14 H8 SING N N 38 3EX C16 H9 SING N N 39 3EX C18 H10 SING N N 40 3EX C18 H11 SING N N 41 3EX C17 H12 SING N N 42 3EX C17 H13 SING N N 43 3EX C3 H14 SING N N 44 3EX C2 H15 SING N N 45 3EX C1 H16 SING N N 46 3EX C19 H17 SING N N 47 3EX C19 H18 SING N N 48 # 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 3EX SMILES ACDLabs 12.01 "Fc1cc(ccc1Nc2c3c(oc2C(=O)NOCCO)ccnc3)C4CC4" 3EX InChI InChI 1.03 "InChI=1S/C19H18FN3O4/c20-14-9-12(11-1-2-11)3-4-15(14)22-17-13-10-21-6-5-16(13)27-18(17)19(25)23-26-8-7-24/h3-6,9-11,22,24H,1-2,7-8H2,(H,23,25)" 3EX InChIKey InChI 1.03 QSUMKWLIKRKVBF-UHFFFAOYSA-N 3EX SMILES_CANONICAL CACTVS 3.385 "OCCONC(=O)c1oc2ccncc2c1Nc3ccc(cc3F)C4CC4" 3EX SMILES CACTVS 3.385 "OCCONC(=O)c1oc2ccncc2c1Nc3ccc(cc3F)C4CC4" 3EX SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1C2CC2)F)Nc3c4cnccc4oc3C(=O)NOCCO" 3EX SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(c(cc1C2CC2)F)Nc3c4cnccc4oc3C(=O)NOCCO" # 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 3EX "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(4-cyclopropyl-2-fluorophenyl)amino]-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide" 3EX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(4-cyclopropyl-2-fluoranyl-phenyl)amino]-N-(2-hydroxyethyloxy)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 3EX "Create component" 2014-08-04 RCSB 3EX "Modify descriptor" 2014-09-05 RCSB 3EX "Initial release" 2014-09-24 RCSB #