data_F13
# 
_chem_comp.id                                    F13 
_chem_comp.name                                  3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 F N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-03 
_chem_comp.pdbx_modified_date                    2009-03-20 
_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                        283.261 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F13 
_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        3G35 
_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 
F13 F21  F21  F 0 1 N N N 21.537 87.359 -4.116  -5.447 2.257  0.550  F21  F13 1  
F13 C16  C16  C 0 1 Y N N 22.414 88.385 -4.126  -4.808 1.135  0.155  C16  F13 2  
F13 C15  C15  C 0 1 Y N N 23.087 88.685 -5.308  -3.456 0.988  0.400  C15  F13 3  
F13 C17  C17  C 0 1 Y N N 22.638 89.141 -2.978  -5.510 0.129  -0.491 C17  F13 4  
F13 C18  C18  C 0 1 Y N N 23.555 90.187 -3.012  -4.862 -1.023 -0.897 C18  F13 5  
F13 C19  C19  C 0 1 Y N N 24.236 90.483 -4.194  -3.511 -1.179 -0.662 C19  F13 6  
F13 C14  C14  C 0 1 Y N N 23.999 89.738 -5.342  -2.798 -0.173 -0.009 C14  F13 7  
F13 C13  C13  C 0 1 N N N 24.734 90.034 -6.616  -1.352 -0.337 0.250  C13  F13 8  
F13 O20  O20  O 0 1 N N N 24.309 89.537 -7.645  -0.733 0.540  0.821  O20  F13 9  
F13 N12  N12  N 0 1 N N N 25.826 90.810 -6.575  -0.720 -1.459 -0.145 N12  F13 10 
F13 C10  C10  C 0 1 Y N N 26.677 91.041 -7.614  0.667  -1.569 -0.000 C10  F13 11 
F13 C9   C9   C 0 1 Y N N 26.233 91.124 -8.937  1.242  -2.804 0.271  C9   F13 12 
F13 C8   C8   C 0 1 Y N N 27.125 91.370 -9.981  2.612  -2.917 0.415  C8   F13 13 
F13 C7   C7   C 0 1 Y N N 28.475 91.548 -9.714  3.418  -1.804 0.290  C7   F13 14 
F13 C6   C6   C 0 1 Y N N 28.922 91.474 -8.393  2.850  -0.559 0.018  C6   F13 15 
F13 C11  C11  C 0 1 Y N N 28.033 91.231 -7.345  1.469  -0.445 -0.133 C11  F13 16 
F13 C4   C4   C 0 1 Y N N 30.363 91.687 -8.108  3.712  0.637  -0.117 C4   F13 17 
F13 N5   N5   N 0 1 Y N N 30.862 92.080 -6.916  3.312  1.865  -0.371 N5   F13 18 
F13 N1   N1   N 0 1 Y N N 32.245 92.189 -7.052  4.317  2.664  -0.422 N1   F13 19 
F13 N2   N2   N 0 1 Y N N 32.569 91.836 -8.356  5.413  2.020  -0.208 N2   F13 20 
F13 N3   N3   N 0 1 Y N N 31.369 91.519 -8.993  5.062  0.676  0.004  N3   F13 21 
F13 H15  H15  H 0 1 N N N 22.902 88.102 -6.198  -2.910 1.770  0.907  H15  F13 22 
F13 H17  H17  H 0 1 N N N 22.103 88.917 -2.067  -6.567 0.246  -0.677 H17  F13 23 
F13 H18  H18  H 0 1 N N N 23.740 90.771 -2.122  -5.415 -1.803 -1.399 H18  F13 24 
F13 H19  H19  H 0 1 N N N 24.949 91.294 -4.216  -3.007 -2.080 -0.981 H19  F13 25 
F13 HN12 HN12 H 0 0 N N N 26.035 91.259 -5.706  -1.226 -2.191 -0.531 HN12 F13 26 
F13 H9   H9   H 0 1 N N N 25.183 90.996 -9.154  0.617  -3.679 0.371  H9   F13 27 
F13 H8   H8   H 0 1 N N N 26.765 91.422 -10.998 3.054  -3.880 0.627  H8   F13 28 
F13 H7   H7   H 0 1 N N N 29.171 91.741 -10.517 4.488  -1.896 0.404  H7   F13 29 
F13 H11  H11  H 0 1 N N N 28.394 91.190 -6.328  1.025  0.515  -0.350 H11  F13 30 
F13 HN3  HN3  H 0 1 N N N 31.271 91.219 -9.942  5.658  -0.066 0.194  HN3  F13 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 
F13 F21 C16  SING N N 1  
F13 C16 C15  DOUB Y N 2  
F13 C16 C17  SING Y N 3  
F13 C15 C14  SING Y N 4  
F13 C17 C18  DOUB N N 5  
F13 C18 C19  SING Y N 6  
F13 C19 C14  DOUB N N 7  
F13 C14 C13  SING Y N 8  
F13 C13 O20  DOUB N N 9  
F13 C13 N12  SING Y N 10 
F13 N12 C10  SING N N 11 
F13 C10 C9   DOUB N N 12 
F13 C10 C11  SING N N 13 
F13 C9  C8   SING N N 14 
F13 C8  C7   DOUB N N 15 
F13 C7  C6   SING N N 16 
F13 C6  C11  DOUB Y N 17 
F13 C6  C4   SING Y N 18 
F13 C4  N5   DOUB Y N 19 
F13 C4  N3   SING N N 20 
F13 N5  N1   SING Y N 21 
F13 N1  N2   DOUB N N 22 
F13 N2  N3   SING Y N 23 
F13 C15 H15  SING N N 24 
F13 C17 H17  SING Y N 25 
F13 C18 H18  SING N N 26 
F13 C19 H19  SING N N 27 
F13 N12 HN12 SING Y N 28 
F13 C9  H9   SING Y N 29 
F13 C8  H8   SING Y N 30 
F13 C7  H7   SING Y N 31 
F13 C11 H11  SING Y N 32 
F13 N3  HN3  SING N N 33 
# 
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 
F13 SMILES           ACDLabs              10.04 Fc1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3                                                                                          
F13 InChI            InChI                1.02b InChI=1/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)/f/h16-17H 
F13 InChIKey         InChI                1.02b GAKOBKPDJJGRIL-XQMQJMAZCJ                                                                                                   
F13 SMILES_CANONICAL CACTVS               3.341 Fc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3                                                                                       
F13 SMILES           CACTVS               3.341 Fc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3                                                                                       
F13 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)NC(=O)c2cccc(c2)F)c3[nH]nnn3                                                                                     
F13 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)NC(=O)c2cccc(c2)F)c3[nH]nnn3                                                                                     
# 
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 
F13 "SYSTEMATIC NAME" ACDLabs              10.04 3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide         
F13 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-fluoro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide 
# 
