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 #