data_1E5
# 
_chem_comp.id                                    1E5 
_chem_comp.name                                  "6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 F N O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-12-18 
_chem_comp.pdbx_modified_date                    2013-01-18 
_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                        291.231 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1E5 
_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        4I9N 
_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 
1E5 C1  C1  C 0 1 Y N N 11.725 12.921 43.355 -0.170 0.726  0.007  C1  1E5 1  
1E5 C2  C2  C 0 1 Y N N 12.416 11.692 42.877 0.177  2.076  0.026  C2  1E5 2  
1E5 C3  C3  C 0 1 Y N N 12.911 11.652 41.562 1.510  2.446  0.032  C3  1E5 3  
1E5 C4  C4  C 0 1 Y N N 12.784 12.730 40.682 2.500  1.479  0.019  C4  1E5 4  
1E5 C5  C5  C 0 1 Y N N 12.120 13.930 41.121 2.160  0.133  -0.000 C5  1E5 5  
1E5 C6  C6  C 0 1 Y N N 11.609 13.993 42.447 0.828  -0.246 -0.000 C6  1E5 6  
1E5 O7  O7  O 0 1 N N N 11.921 15.107 40.359 3.136  -0.813 -0.013 O7  1E5 7  
1E5 C8  C8  C 0 1 N N N 12.544 15.249 39.070 4.488  -0.351 -0.006 C8  1E5 8  
1E5 C9  C9  C 0 1 N N N 14.147 15.744 39.123 5.423  -1.533 -0.023 C9  1E5 9  
1E5 O12 O12 O 0 1 N N N 14.813 15.891 38.160 4.977  -2.656 -0.039 O12 1E5 10 
1E5 O13 O13 O 0 1 N N N 14.661 15.721 40.360 6.751  -1.339 -0.020 O13 1E5 11 
1E5 C17 C17 C 0 1 Y N N 11.232 12.991 44.759 -1.597 0.326  0.001  C17 1E5 12 
1E5 N18 N18 N 0 1 Y N N 11.013 14.263 45.271 -1.918 -0.960 0.084  N18 1E5 13 
1E5 C19 C19 C 0 1 Y N N 10.596 14.472 46.539 -3.170 -1.363 0.082  C19 1E5 14 
1E5 C20 C20 C 0 1 Y N N 10.365 13.376 47.419 -4.215 -0.441 -0.007 C20 1E5 15 
1E5 C21 C21 C 0 1 Y N N 10.573 12.031 46.928 -3.913 0.926  -0.096 C21 1E5 16 
1E5 C22 C22 C 0 1 Y N N 11.009 11.861 45.591 -2.586 1.306  -0.085 C22 1E5 17 
1E5 C23 C23 C 0 1 N N N 9.938  13.641 48.793 -5.618 -0.899 -0.009 C23 1E5 18 
1E5 O24 O24 O 0 1 N N N 9.540  12.574 49.511 -5.898 -2.214 0.076  O24 1E5 19 
1E5 O25 O25 O 0 1 N N N 10.371 14.832 49.427 -6.521 -0.090 -0.088 O25 1E5 20 
1E5 F31 F31 F 0 1 N N N 13.530 10.553 41.147 1.846  3.755  0.050  F31 1E5 21 
1E5 H1  H1  H 0 1 N N N 12.535 10.842 43.532 -0.593 2.833  0.036  H1  1E5 22 
1E5 H2  H2  H 0 1 N N N 13.181 12.664 39.680 3.539  1.772  0.018  H2  1E5 23 
1E5 H3  H3  H 0 1 N N N 11.113 14.896 42.770 0.563  -1.293 -0.015 H3  1E5 24 
1E5 H4  H4  H 0 1 N N N 11.974 15.992 38.493 4.666  0.265  -0.888 H4  1E5 25 
1E5 H5  H5  H 0 1 N N N 12.502 14.276 38.559 4.665  0.240  0.892  H5  1E5 26 
1E5 H6  H6  H 0 1 N N N 15.603 15.838 40.314 7.310  -2.128 -0.031 H6  1E5 27 
1E5 H7  H7  H 0 1 N N N 10.436 15.481 46.889 -3.391 -2.418 0.151  H7  1E5 28 
1E5 H8  H8  H 0 1 N N N 10.400 11.177 47.566 -4.700 1.663  -0.167 H8  1E5 29 
1E5 H9  H9  H 0 1 N N N 11.173 10.867 45.202 -2.317 2.350  -0.148 H9  1E5 30 
1E5 H10 H10 H 0 1 N N N 9.606  12.773 50.438 -6.831 -2.466 0.071  H10 1E5 31 
# 
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 
1E5 O12 C9  DOUB N N 1  
1E5 C8  C9  SING N N 2  
1E5 C8  O7  SING N N 3  
1E5 C9  O13 SING N N 4  
1E5 O7  C5  SING N N 5  
1E5 C4  C5  DOUB Y N 6  
1E5 C4  C3  SING Y N 7  
1E5 C5  C6  SING Y N 8  
1E5 F31 C3  SING N N 9  
1E5 C3  C2  DOUB Y N 10 
1E5 C6  C1  DOUB Y N 11 
1E5 C2  C1  SING Y N 12 
1E5 C1  C17 SING N N 13 
1E5 C17 N18 DOUB Y N 14 
1E5 C17 C22 SING Y N 15 
1E5 N18 C19 SING Y N 16 
1E5 C22 C21 DOUB Y N 17 
1E5 C19 C20 DOUB Y N 18 
1E5 C21 C20 SING Y N 19 
1E5 C20 C23 SING N N 20 
1E5 C23 O25 DOUB N N 21 
1E5 C23 O24 SING N N 22 
1E5 C2  H1  SING N N 23 
1E5 C4  H2  SING N N 24 
1E5 C6  H3  SING N N 25 
1E5 C8  H4  SING N N 26 
1E5 C8  H5  SING N N 27 
1E5 O13 H6  SING N N 28 
1E5 C19 H7  SING N N 29 
1E5 C21 H8  SING N N 30 
1E5 C22 H9  SING N N 31 
1E5 O24 H10 SING N N 32 
# 
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 
1E5 SMILES           ACDLabs              12.01 "O=C(O)COc2cc(c1ncc(cc1)C(=O)O)cc(F)c2"                                                                         
1E5 InChI            InChI                1.03  "InChI=1S/C14H10FNO5/c15-10-3-9(4-11(5-10)21-7-13(17)18)12-2-1-8(6-16-12)14(19)20/h1-6H,7H2,(H,17,18)(H,19,20)" 
1E5 InChIKey         InChI                1.03  JGGHMGTXTAKFQV-UHFFFAOYSA-N                                                                                     
1E5 SMILES_CANONICAL CACTVS               3.370 "OC(=O)COc1cc(F)cc(c1)c2ccc(cn2)C(O)=O"                                                                         
1E5 SMILES           CACTVS               3.370 "OC(=O)COc1cc(F)cc(c1)c2ccc(cn2)C(O)=O"                                                                         
1E5 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1C(=O)O)c2cc(cc(c2)F)OCC(=O)O"                                                                         
1E5 SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(ncc1C(=O)O)c2cc(cc(c2)F)OCC(=O)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 
1E5 "SYSTEMATIC NAME" ACDLabs              12.01 "6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid"             
1E5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[3-fluoranyl-5-(2-hydroxy-2-oxoethyloxy)phenyl]pyridine-3-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1E5 "Create component" 2012-12-18 RCSB 
1E5 "Initial release"  2013-01-18 RCSB 
# 
