data_SF7
# 
_chem_comp.id                                    SF7 
_chem_comp.name                                  "(3R)-3-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyheptanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 F N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-04-20 
_chem_comp.pdbx_modified_date                    2016-11-25 
_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                        321.347 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SF7 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5JF2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
SF7 O4  O1  O 0 1 N N N -4.405 -2.171 12.840 0.645  -1.748 0.862  O4  SF7 1  
SF7 C3  C1  C 0 1 N N N -5.441 -2.607 12.336 1.358  -2.086 -0.058 C3  SF7 2  
SF7 N1  N1  N 0 1 N N N -5.507 -3.783 11.737 1.130  -3.253 -0.694 N1  SF7 3  
SF7 O2  O2  O 0 1 N N N -4.393 -4.589 11.611 0.061  -4.086 -0.283 O2  SF7 4  
SF7 C5  C2  C 0 1 N N N -6.728 -1.818 12.400 2.495  -1.200 -0.496 C5  SF7 5  
SF7 C6  C3  C 0 1 N N R -6.804 -0.798 11.277 2.443  0.118  0.280  C6  SF7 6  
SF7 C7  C4  C 0 1 N N N -7.119 -1.488 9.944  3.675  0.959  -0.059 C7  SF7 7  
SF7 C8  C5  C 0 1 N N N -6.683 -0.663 8.745  4.930  0.259  0.464  C8  SF7 8  
SF7 C9  C6  C 0 1 N N N -7.150 -1.337 7.451  6.170  1.045  0.034  C9  SF7 9  
SF7 C10 C7  C 0 1 N N N -7.150 -0.373 6.294  7.425  0.345  0.557  C10 SF7 10 
SF7 C12 C8  C 0 1 Y N N -7.889 0.218  11.704 1.197  0.875  -0.100 C12 SF7 11 
SF7 O13 O3  O 0 1 Y N N -9.174 0.469  11.500 0.864  1.298  -1.324 O13 SF7 12 
SF7 N15 N2  N 0 1 Y N N -9.441 1.683  11.953 -0.202 1.874  -1.284 N15 SF7 13 
SF7 C16 C9  C 0 1 Y N N -8.314 2.188  12.412 -0.662 1.887  -0.069 C16 SF7 14 
SF7 N14 N3  N 0 1 Y N N -7.337 1.283  12.252 0.228  1.241  0.705  N14 SF7 15 
SF7 H1  H1  H 0 1 N N N -6.382 -4.096 11.367 1.698  -3.521 -1.433 H1  SF7 16 
SF7 H2  H2  H 0 1 N N N -3.647 -4.165 12.018 -0.023 -4.900 -0.798 H2  SF7 17 
SF7 H3  H3  H 0 1 N N N -6.779 -1.293 13.365 3.443  -1.700 -0.298 H3  SF7 18 
SF7 H4  H4  H 0 1 N N N -7.578 -2.511 12.314 2.408  -0.996 -1.563 H4  SF7 19 
SF7 H5  H5  H 0 1 N N N -5.839 -0.276 11.193 2.428  -0.091 1.350  H5  SF7 20 
SF7 H6  H6  H 0 1 N N N -8.204 -1.655 9.881  3.748  1.077  -1.140 H6  SF7 21 
SF7 H7  H7  H 0 1 N N N -6.596 -2.456 9.915  3.585  1.940  0.408  H7  SF7 22 
SF7 H8  H8  H 0 1 N N N -5.586 -0.581 8.738  4.892  0.208  1.553  H8  SF7 23 
SF7 H9  H9  H 0 1 N N N -7.126 0.342  8.813  4.980  -0.751 0.056  H9  SF7 24 
SF7 H10 H10 H 0 1 N N N -8.171 -1.721 7.596  6.208  1.095  -1.054 H10 SF7 25 
SF7 H11 H11 H 0 1 N N N -6.474 -2.173 7.219  6.120  2.054  0.443  H11 SF7 26 
SF7 H12 H12 H 0 1 N N N -7.490 -0.891 5.385  8.309  0.905  0.250  H12 SF7 27 
SF7 H13 H13 H 0 1 N N N -7.829 0.464  6.514  7.387  0.294  1.645  H13 SF7 28 
SF7 H14 H14 H 0 1 N N N -6.131 0.012  6.138  7.475  -0.665 0.148  H14 SF7 29 
SF7 C1  C10 C 0 1 N N N ?      ?      ?      -1.958 2.506  0.388  C1  SF7 30 
SF7 C2  C11 C 0 1 Y N N ?      ?      ?      -3.062 1.484  0.299  C2  SF7 31 
SF7 C4  C12 C 0 1 Y N N ?      ?      ?      -3.337 0.669  1.382  C4  SF7 32 
SF7 C11 C16 C 0 1 Y N N ?      ?      ?      -4.350 -0.268 1.302  C11 SF7 33 
SF7 C13 C13 C 0 1 Y N N ?      ?      ?      -5.088 -0.391 0.137  C13 SF7 34 
SF7 C14 C14 C 0 1 Y N N ?      ?      ?      -4.811 0.426  -0.946 C14 SF7 35 
SF7 C15 C15 C 0 1 Y N N ?      ?      ?      -3.802 1.366  -0.862 C15 SF7 36 
SF7 F1  F1  F 0 1 N N N ?      ?      ?      -6.078 -1.307 0.057  F1  SF7 37 
SF7 H15 H15 H 0 1 N N N ?      ?      ?      -1.856 2.842  1.420  H15 SF7 38 
SF7 H16 H16 H 0 1 N N N ?      ?      ?      -2.198 3.357  -0.249 H16 SF7 39 
SF7 H17 H17 H 0 1 N N N ?      ?      ?      -2.761 0.765  2.290  H17 SF7 40 
SF7 H18 H18 H 0 1 N N N ?      ?      ?      -4.564 -0.905 2.147  H18 SF7 41 
SF7 H19 H19 H 0 1 N N N ?      ?      ?      -5.387 0.331  -1.855 H19 SF7 42 
SF7 H20 H20 H 0 1 N N N ?      ?      ?      -3.586 2.003  -1.707 H20 SF7 43 
# 
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 
SF7 C10 C9  SING N N 1  
SF7 C9  C8  SING N N 2  
SF7 C8  C7  SING N N 3  
SF7 C7  C6  SING N N 4  
SF7 C6  C12 SING N N 5  
SF7 C6  C5  SING N N 6  
SF7 O13 C12 SING Y N 7  
SF7 O13 N15 SING Y N 8  
SF7 O2  N1  SING N N 9  
SF7 C12 N14 DOUB Y N 10 
SF7 N1  C3  SING N N 11 
SF7 N15 C16 DOUB Y N 12 
SF7 N14 C16 SING Y N 13 
SF7 C3  C5  SING N N 14 
SF7 C3  O4  DOUB N N 15 
SF7 N1  H1  SING N N 16 
SF7 O2  H2  SING N N 17 
SF7 C5  H3  SING N N 18 
SF7 C5  H4  SING N N 19 
SF7 C6  H5  SING N N 20 
SF7 C7  H6  SING N N 21 
SF7 C7  H7  SING N N 22 
SF7 C8  H8  SING N N 23 
SF7 C8  H9  SING N N 24 
SF7 C9  H10 SING N N 25 
SF7 C9  H11 SING N N 26 
SF7 C10 H12 SING N N 27 
SF7 C10 H13 SING N N 28 
SF7 C10 H14 SING N N 29 
SF7 C16 C1  SING N N 30 
SF7 C1  C2  SING N N 31 
SF7 C2  C4  SING Y N 32 
SF7 C4  C11 DOUB Y N 33 
SF7 C11 C13 SING Y N 34 
SF7 C13 C14 DOUB Y N 35 
SF7 C14 C15 SING Y N 36 
SF7 C15 C2  DOUB Y N 37 
SF7 C13 F1  SING N N 38 
SF7 C1  H15 SING N N 39 
SF7 C1  H16 SING N N 40 
SF7 C4  H17 SING N N 41 
SF7 C11 H18 SING N N 42 
SF7 C14 H19 SING N N 43 
SF7 C15 H20 SING N N 44 
# 
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 
SF7 SMILES           ACDLabs              12.01 "O=C(CC(c1nc(no1)Cc2ccc(cc2)F)CCCC)NO"                                                                                                    
SF7 InChI            InChI                1.03  "InChI=1S/C16H20FN3O3/c1-2-3-4-12(10-15(21)19-22)16-18-14(20-23-16)9-11-5-7-13(17)8-6-11/h5-8,12,22H,2-4,9-10H2,1H3,(H,19,21)/t12-/m1/s1" 
SF7 InChIKey         InChI                1.03  NPHICFLHFQUZKX-GFCCVEGCSA-N                                                                                                               
SF7 SMILES_CANONICAL CACTVS               3.385 "CCCC[C@H](CC(=O)NO)c1onc(Cc2ccc(F)cc2)n1"                                                                                                
SF7 SMILES           CACTVS               3.385 "CCCC[CH](CC(=O)NO)c1onc(Cc2ccc(F)cc2)n1"                                                                                                 
SF7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCCC[C@H](CC(=O)NO)c1nc(no1)Cc2ccc(cc2)F"                                                                                                
SF7 SMILES           "OpenEye OEToolkits" 2.0.4 "CCCCC(CC(=O)NO)c1nc(no1)Cc2ccc(cc2)F"                                                                                                    
# 
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 
SF7 "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyheptanamide"         
SF7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3~{R})-3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-~{N}-oxidanyl-heptanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SF7 "Create component" 2016-04-20 EBI  
SF7 "Initial release"  2016-11-30 RCSB 
# 
