data_FP3 # _chem_comp.id FP3 _chem_comp.name "2-chloro-5-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]amino}phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H11 Cl N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-12-01 _chem_comp.pdbx_modified_date 2011-06-04 _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 338.748 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FP3 _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 3PRF _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 FP3 C1 C1 C 0 1 Y N N 58.999 24.491 -2.111 -3.535 0.571 -0.543 C1 FP3 1 FP3 C2 C2 C 0 1 Y N N 60.038 24.926 -1.276 -2.366 0.629 -1.279 C2 FP3 2 FP3 C3 C3 C 0 1 Y N N 60.467 26.257 -1.402 -1.143 0.506 -0.649 C3 FP3 3 FP3 C4 C4 C 0 1 Y N N 59.906 27.160 -2.333 -1.085 0.324 0.728 C4 FP3 4 FP3 C5 C5 C 0 1 Y N N 58.863 26.706 -3.167 -2.257 0.266 1.469 C5 FP3 5 FP3 C6 C6 C 0 1 Y N N 58.420 25.368 -3.041 -3.482 0.395 0.834 C6 FP3 6 FP3 N7 N7 N 0 1 N N N 60.401 28.425 -2.407 0.152 0.200 1.365 N7 FP3 7 FP3 C8 C8 C 0 1 Y N N 64.442 26.361 -1.505 2.806 3.854 0.311 C8 FP3 8 FP3 N9 N9 N 0 1 Y N N 65.463 27.222 -1.288 3.846 3.490 -0.420 N9 FP3 9 FP3 C10 C10 C 0 1 Y N N 65.216 28.548 -1.359 4.059 2.241 -0.779 C10 FP3 10 FP3 C11 C11 C 0 1 Y N N 63.915 29.018 -1.650 3.178 1.240 -0.391 C11 FP3 11 FP3 C12 C12 C 0 1 Y N N 62.853 28.145 -1.874 2.061 1.598 0.388 C12 FP3 12 FP3 C13 C13 C 0 1 Y N N 63.117 26.762 -1.801 1.888 2.937 0.743 C13 FP3 13 FP3 O14 O14 O 0 1 Y N N 63.500 30.326 -1.758 3.125 -0.090 -0.593 O14 FP3 14 FP3 C15 C15 C 0 1 Y N N 62.118 30.225 -2.062 2.041 -0.628 0.007 C15 FP3 15 FP3 C16 C16 C 0 1 Y N N 61.650 28.909 -2.145 1.331 0.352 0.636 C16 FP3 16 FP3 C17 C17 C 0 1 Y N N 61.433 31.476 -2.218 1.680 -2.056 -0.015 C17 FP3 17 FP3 N18 N18 N 0 1 Y N N 62.235 32.570 -2.301 2.399 -2.897 -0.752 N18 FP3 18 FP3 C19 C19 C 0 1 Y N N 61.683 33.798 -2.420 2.101 -4.184 -0.791 C19 FP3 19 FP3 C20 C20 C 0 1 Y N N 60.277 33.910 -2.450 1.023 -4.653 -0.054 C20 FP3 20 FP3 C21 C21 C 0 1 Y N N 59.511 32.721 -2.351 0.293 -3.749 0.705 C21 FP3 21 FP3 N22 N22 N 0 1 Y N N 60.085 31.500 -2.224 0.645 -2.476 0.707 N22 FP3 22 FP3 O23 O23 O 0 1 N N N 57.408 24.851 -3.815 -4.632 0.339 1.557 O23 FP3 23 FP3 CL1 CL1 CL 0 0 N N N 58.397 22.878 -2.021 -5.070 0.727 -1.339 CL1 FP3 24 FP3 H2 H2 H 0 1 N N N 60.494 24.259 -0.559 -2.409 0.770 -2.349 H2 FP3 25 FP3 H3 H3 H 0 1 N N N 61.261 26.606 -0.759 -0.231 0.551 -1.226 H3 FP3 26 FP3 H5 H5 H 0 1 N N N 58.410 27.369 -3.890 -2.215 0.125 2.539 H5 FP3 27 FP3 HN7 HN7 H 0 1 N N N 59.740 29.115 -2.702 0.191 0.007 2.315 HN7 FP3 28 FP3 H8 H8 H 0 1 N N N 64.651 25.303 -1.449 2.682 4.894 0.575 H8 FP3 29 FP3 H10 H10 H 0 1 N N N 66.017 29.253 -1.193 4.924 1.993 -1.377 H10 FP3 30 FP3 H13 H13 H 0 1 N N N 62.336 26.034 -1.965 1.043 3.244 1.340 H13 FP3 31 FP3 H19 H19 H 0 1 N N N 62.307 34.677 -2.491 2.688 -4.862 -1.392 H19 FP3 32 FP3 H20 H20 H 0 1 N N N 59.798 34.873 -2.546 0.759 -5.700 -0.070 H20 FP3 33 FP3 H21 H21 H 0 1 N N N 58.434 32.791 -2.378 -0.551 -4.084 1.290 H21 FP3 34 FP3 HO23 HO23 H 0 0 N N N 57.087 25.521 -4.407 -4.934 1.198 1.883 HO23 FP3 35 # 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 FP3 C6 C1 DOUB Y N 1 FP3 C1 CL1 SING N N 2 FP3 C1 C2 SING Y N 3 FP3 C3 C2 DOUB Y N 4 FP3 C2 H2 SING N N 5 FP3 C4 C3 SING Y N 6 FP3 C3 H3 SING N N 7 FP3 C5 C4 DOUB Y N 8 FP3 N7 C4 SING N N 9 FP3 C5 C6 SING Y N 10 FP3 C5 H5 SING N N 11 FP3 O23 C6 SING N N 12 FP3 N7 C16 SING N N 13 FP3 N7 HN7 SING N N 14 FP3 C13 C8 DOUB Y N 15 FP3 C8 N9 SING Y N 16 FP3 C8 H8 SING N N 17 FP3 C10 N9 DOUB Y N 18 FP3 C11 C10 SING Y N 19 FP3 C10 H10 SING N N 20 FP3 C12 C11 DOUB Y N 21 FP3 O14 C11 SING Y N 22 FP3 C16 C12 SING Y N 23 FP3 C12 C13 SING Y N 24 FP3 C13 H13 SING N N 25 FP3 C15 O14 SING Y N 26 FP3 C17 C15 SING Y N 27 FP3 C16 C15 DOUB Y N 28 FP3 N18 C17 DOUB Y N 29 FP3 N22 C17 SING Y N 30 FP3 C19 N18 SING Y N 31 FP3 C20 C19 DOUB Y N 32 FP3 C19 H19 SING N N 33 FP3 C20 C21 SING Y N 34 FP3 C20 H20 SING N N 35 FP3 C21 N22 DOUB Y N 36 FP3 C21 H21 SING N N 37 FP3 O23 HO23 SING N N 38 # 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 FP3 SMILES ACDLabs 12.01 "Clc1ccc(cc1O)Nc2c4ccncc4oc2c3ncccn3" FP3 SMILES_CANONICAL CACTVS 3.370 "Oc1cc(Nc2c(oc3cnccc23)c4ncccn4)ccc1Cl" FP3 SMILES CACTVS 3.370 "Oc1cc(Nc2c(oc3cnccc23)c4ncccn4)ccc1Cl" FP3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cnc(nc1)c2c(c3ccncc3o2)Nc4ccc(c(c4)O)Cl" FP3 SMILES "OpenEye OEToolkits" 1.7.0 "c1cnc(nc1)c2c(c3ccncc3o2)Nc4ccc(c(c4)O)Cl" FP3 InChI InChI 1.03 "InChI=1S/C17H11ClN4O2/c18-12-3-2-10(8-13(12)23)22-15-11-4-7-19-9-14(11)24-16(15)17-20-5-1-6-21-17/h1-9,22-23H" FP3 InChIKey InChI 1.03 XNYZWJDKGDUFBJ-UHFFFAOYSA-N # 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 FP3 "SYSTEMATIC NAME" ACDLabs 12.01 "2-chloro-5-{[2-(pyrimidin-2-yl)furo[2,3-c]pyridin-3-yl]amino}phenol" FP3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-chloro-5-[(2-pyrimidin-2-ylfuro[2,3-c]pyridin-3-yl)amino]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FP3 "Create component" 2010-12-01 RCSB FP3 "Modify synonyms" 2011-02-21 RCSB FP3 "Modify aromatic_flag" 2011-06-04 RCSB FP3 "Modify descriptor" 2011-06-04 RCSB #