data_AUQ
# 
_chem_comp.id                                    AUQ 
_chem_comp.name                                  "(2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 I N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-23 
_chem_comp.pdbx_modified_date                    2018-03-23 
_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                        397.208 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AUQ 
_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        5OU1 
_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 
AUQ C10 C1  C 0 1 N N N 43.853 162.870 -7.086  -1.214  0.412  0.166  C10 AUQ 1  
AUQ N12 N1  N 0 1 N N N 44.867 162.511 -6.167  -0.261  1.255  -0.279 N12 AUQ 2  
AUQ C13 C2  C 0 1 Y N N 45.100 163.082 -4.889  1.086   0.880  -0.225 C13 AUQ 3  
AUQ C15 C3  C 0 1 Y N N 46.116 162.791 -2.737  3.391   1.457  0.097  C15 AUQ 4  
AUQ C20 C4  C 0 1 Y N N 40.181 161.868 -8.807  -5.251  0.737  -0.561 C20 AUQ 5  
AUQ C21 C5  C 0 1 Y N N 39.039 161.294 -8.275  -6.583  0.737  -0.927 C21 AUQ 6  
AUQ C01 C6  C 0 1 N N N 37.841 159.429 -5.413  -9.592  -1.217 -0.183 C01 AUQ 7  
AUQ O02 O1  O 0 1 N N N 37.914 159.823 -6.765  -8.759  -0.211 -0.762 O02 AUQ 8  
AUQ C03 C7  C 0 1 Y N N 39.125 160.372 -7.243  -7.448  -0.212 -0.402 C03 AUQ 9  
AUQ C04 C8  C 0 1 Y N N 40.378 160.011 -6.751  -6.974  -1.162 0.491  C04 AUQ 10 
AUQ C05 C9  C 0 1 Y N N 41.533 160.589 -7.289  -5.643  -1.162 0.858  C05 AUQ 11 
AUQ C06 C10 C 0 1 Y N N 41.432 161.526 -8.320  -4.779  -0.213 0.333  C06 AUQ 12 
AUQ O07 O2  O 0 1 N N N 42.534 162.160 -8.941  -3.467  -0.214 0.693  O07 AUQ 13 
AUQ C08 C11 C 0 1 N N S 43.813 162.070 -8.374  -2.655  0.849  0.190  C08 AUQ 14 
AUQ C09 C12 C 0 1 N N N 44.805 162.588 -9.397  -2.802  2.075  1.094  C09 AUQ 15 
AUQ O11 O3  O 0 1 N N N 43.055 163.765 -6.870  -0.911  -0.701 0.543  O11 AUQ 16 
AUQ C14 C13 C 0 1 Y N N 45.847 162.321 -4.006  2.063   1.830  0.044  C14 AUQ 17 
AUQ C16 C14 C 0 1 Y N N 45.629 164.025 -2.359  3.750   0.138  -0.117 C16 AUQ 18 
AUQ C18 C15 C 0 1 Y N N 44.878 164.799 -3.235  2.779   -0.812 -0.380 C18 AUQ 19 
AUQ C19 C16 C 0 1 Y N N 44.611 164.324 -4.510  1.449   -0.444 -0.434 C19 AUQ 20 
AUQ I17 I1  I 0 1 N N N 46.048 164.705 -0.404  5.768   -0.421 -0.045 I17 AUQ 21 
AUQ H1  H1  H 0 1 N N N 45.485 161.777 -6.448  -0.509  2.121  -0.637 H1  AUQ 22 
AUQ H2  H2  H 0 1 N N N 46.701 162.200 -2.048  4.151   2.196  0.302  H2  AUQ 23 
AUQ H3  H3  H 0 1 N N N 40.096 162.588 -9.608  -4.577  1.473  -0.973 H3  AUQ 24 
AUQ H4  H4  H 0 1 N N N 38.071 161.567 -8.668  -6.951  1.477  -1.623 H4  AUQ 25 
AUQ H5  H5  H 0 1 N N N 36.840 159.025 -5.202  -9.586  -1.112 0.902  H5  AUQ 26 
AUQ H6  H6  H 0 1 N N N 38.597 158.655 -5.215  -10.610 -1.103 -0.553 H6  AUQ 27 
AUQ H7  H7  H 0 1 N N N 38.029 160.299 -4.767  -9.214  -2.203 -0.454 H7  AUQ 28 
AUQ H8  H8  H 0 1 N N N 40.457 159.286 -5.955  -7.647  -1.901 0.900  H8  AUQ 29 
AUQ H9  H9  H 0 1 N N N 42.504 160.310 -6.907  -5.275  -1.901 1.554  H9  AUQ 30 
AUQ H10 H10 H 0 1 N N N 44.056 161.022 -8.146  -2.975  1.103  -0.821 H10 AUQ 31 
AUQ H11 H11 H 0 1 N N N 45.823 162.531 -8.983  -3.845  2.391  1.112  H11 AUQ 32 
AUQ H12 H12 H 0 1 N N N 44.745 161.975 -10.308 -2.482  1.820  2.105  H12 AUQ 33 
AUQ H13 H13 H 0 1 N N N 44.567 163.634 -9.642  -2.182  2.885  0.711  H13 AUQ 34 
AUQ H14 H14 H 0 1 N N N 46.221 161.355 -4.312  1.783   2.860  0.211  H14 AUQ 35 
AUQ H15 H15 H 0 1 N N N 44.505 165.764 -2.925  3.062   -1.840 -0.547 H15 AUQ 36 
AUQ H16 H16 H 0 1 N N N 44.028 164.915 -5.201  0.691   -1.186 -0.639 H16 AUQ 37 
# 
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 
AUQ C09 C08 SING N N 1  
AUQ O07 C08 SING N N 2  
AUQ O07 C06 SING N N 3  
AUQ C20 C06 DOUB Y N 4  
AUQ C20 C21 SING Y N 5  
AUQ C08 C10 SING N N 6  
AUQ C06 C05 SING Y N 7  
AUQ C21 C03 DOUB Y N 8  
AUQ C05 C04 DOUB Y N 9  
AUQ C03 O02 SING N N 10 
AUQ C03 C04 SING Y N 11 
AUQ C10 O11 DOUB N N 12 
AUQ C10 N12 SING N N 13 
AUQ O02 C01 SING N N 14 
AUQ N12 C13 SING N N 15 
AUQ C13 C19 DOUB Y N 16 
AUQ C13 C14 SING Y N 17 
AUQ C19 C18 SING Y N 18 
AUQ C14 C15 DOUB Y N 19 
AUQ C18 C16 DOUB Y N 20 
AUQ C15 C16 SING Y N 21 
AUQ C16 I17 SING N N 22 
AUQ N12 H1  SING N N 23 
AUQ C15 H2  SING N N 24 
AUQ C20 H3  SING N N 25 
AUQ C21 H4  SING N N 26 
AUQ C01 H5  SING N N 27 
AUQ C01 H6  SING N N 28 
AUQ C01 H7  SING N N 29 
AUQ C04 H8  SING N N 30 
AUQ C05 H9  SING N N 31 
AUQ C08 H10 SING N N 32 
AUQ C09 H11 SING N N 33 
AUQ C09 H12 SING N N 34 
AUQ C09 H13 SING N N 35 
AUQ C14 H14 SING N N 36 
AUQ C18 H15 SING N N 37 
AUQ C19 H16 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 
AUQ InChI            InChI                1.03  "InChI=1S/C16H16INO3/c1-11(21-15-9-7-14(20-2)8-10-15)16(19)18-13-5-3-12(17)4-6-13/h3-11H,1-2H3,(H,18,19)/t11-/m0/s1" 
AUQ InChIKey         InChI                1.03  OTYVYTRAYJQPRW-NSHDSACASA-N                                                                                          
AUQ SMILES_CANONICAL CACTVS               3.385 "COc1ccc(O[C@@H](C)C(=O)Nc2ccc(I)cc2)cc1"                                                                            
AUQ SMILES           CACTVS               3.385 "COc1ccc(O[CH](C)C(=O)Nc2ccc(I)cc2)cc1"                                                                              
AUQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](C(=O)Nc1ccc(cc1)I)Oc2ccc(cc2)OC"                                                                            
AUQ SMILES           "OpenEye OEToolkits" 2.0.6 "CC(C(=O)Nc1ccc(cc1)I)Oc2ccc(cc2)OC"                                                                                 
# 
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 
AUQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AUQ "Create component" 2017-08-23 EBI  
AUQ "Initial release"  2018-03-28 RCSB 
# 
