data_9DW # _chem_comp.id 9DW _chem_comp.name "(2~{S})-2-azanyl-3-[4-(2-ethyl-4-methoxy-phenyl)phenyl]propanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-11 _chem_comp.pdbx_modified_date 2023-11-03 _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 299.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9DW _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 5NX2 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 9DW C01 C01 C 0 1 N N N N N N -7.941 25.823 8.237 -1.179 -2.538 1.078 C01 9DW 1 9DW C02 C02 C 0 1 N N N N N N -6.726 25.826 7.293 -1.773 -2.215 -0.294 C02 9DW 2 9DW C05 C05 C 0 1 Y N N N N N -3.609 27.957 7.855 -4.849 -0.039 0.005 C05 9DW 3 9DW C07 C07 C 0 1 Y N N N N N -5.327 29.424 7.025 -2.926 1.392 -0.062 C07 9DW 4 9DW C08 C08 C 0 1 Y N N N N N -6.235 28.365 6.943 -2.102 0.273 -0.163 C08 9DW 5 9DW C09 C09 C 0 1 Y N N N N N -7.601 28.664 6.461 -0.630 0.440 -0.253 C09 9DW 6 9DW C11 C11 C 0 1 Y N N N N N -9.316 28.532 4.775 1.426 1.289 0.651 C11 9DW 7 9DW C12 C12 C 0 1 Y N N N N N -10.182 29.237 5.614 2.116 0.752 -0.420 C12 9DW 8 9DW C13 C13 C 0 1 Y N N N N N -9.757 29.661 6.872 1.438 0.065 -1.411 C13 9DW 9 9DW C14 C14 C 0 1 Y N N N N N -8.469 29.371 7.296 0.070 -0.094 -1.333 C14 9DW 10 9DW C15 C15 C 0 1 N N N N N N -11.596 29.572 5.165 3.610 0.922 -0.512 C15 9DW 11 9DW C03 C03 C 0 1 Y N N N N N -5.824 27.071 7.334 -2.662 -1.003 -0.185 C03 9DW 12 9DW C04 C04 C 0 1 Y N N N N N -4.511 26.889 7.783 -4.030 -1.155 -0.101 C04 9DW 13 9DW C06 C06 C 0 1 Y N N N N N -4.028 29.224 7.474 -4.294 1.233 0.022 C06 9DW 14 9DW C10 C10 C 0 1 Y N N N N N -8.026 28.244 5.201 0.057 1.137 0.740 C10 9DW 15 9DW CA C16 C 0 1 N N S Y N N -11.672 30.936 4.438 4.300 -0.249 0.191 C16 9DW 16 9DW C C88 C 0 1 N N N Y N Y -10.984 30.848 3.070 5.791 -0.145 -0.005 C88 9DW 17 9DW CA7 CA7 C 0 1 N N N N N N -2.016 26.669 9.063 -6.979 0.999 0.195 CA7 9DW 18 9DW N N17 N 0 1 N N N Y Y N -13.052 31.397 4.313 3.992 -0.208 1.627 N17 9DW 19 9DW O O89 O 0 1 N N N Y N Y -9.894 31.399 2.923 6.486 0.306 0.874 O89 9DW 20 9DW OA6 OA6 O 0 1 N N N N N N -2.312 27.825 8.291 -6.196 -0.192 0.088 OA6 9DW 21 9DW H1 H1 H 0 1 N N N N N N -8.501 24.884 8.112 -0.619 -3.471 1.021 H1 9DW 22 9DW H15 H2 H 0 1 N N N N N N -7.596 25.909 9.278 -0.513 -1.731 1.384 H2 9DW 23 9DW H3 H3 H 0 1 N N N N N N -8.595 26.674 7.996 -1.983 -2.641 1.807 H3 9DW 24 9DW H4 H4 H 0 1 N N N N N N -7.102 25.720 6.265 -0.968 -2.013 -1.000 H4 9DW 25 9DW H5 H5 H 0 1 N N N N N N -6.104 24.955 7.547 -2.359 -3.065 -0.645 H5 9DW 26 9DW H6 H6 H 0 1 N N N N N N -5.641 30.416 6.734 -2.495 2.382 -0.049 H6 9DW 27 9DW H7 H7 H 0 1 N N N N N N -9.648 28.212 3.799 1.959 1.828 1.420 H7 9DW 28 9DW H8 H8 H 0 1 N N N N N N -10.428 30.213 7.514 1.982 -0.352 -2.246 H8 9DW 29 9DW H9 H9 H 0 1 N N N N N N -8.137 29.692 8.272 -0.458 -0.631 -2.107 H9 9DW 30 9DW H10 H10 H 0 1 N N N N N N -12.250 29.605 6.049 3.910 0.944 -1.559 H10 9DW 31 9DW H11 H11 H 0 1 N N N N N N -11.946 28.786 4.480 3.900 1.856 -0.031 H11 9DW 32 9DW H12 H12 H 0 1 N N N N N N -4.187 25.903 8.081 -4.465 -2.144 -0.117 H12 9DW 33 9DW H13 H13 H 0 1 N N N N N N -3.342 30.057 7.527 -4.934 2.100 0.100 H13 9DW 34 9DW H14 H14 H 0 1 N N N N N N -7.353 27.696 4.558 -0.481 1.557 1.577 H14 9DW 35 9DW HA H15 H 0 1 N N N Y N N -11.114 31.664 5.045 3.943 -1.188 -0.231 H15 9DW 36 9DW H17 H17 H 0 1 N N N N N N -0.954 26.680 9.349 -6.691 1.543 1.094 H17 9DW 37 9DW H18 H18 H 0 1 N N N N N N -2.639 26.664 9.969 -6.809 1.626 -0.680 H18 9DW 38 9DW H19 H19 H 0 1 N N N N N N -2.226 25.768 8.469 -8.035 0.735 0.253 H19 9DW 39 9DW H H20 H 0 1 N N N Y Y N -13.472 31.444 5.219 4.313 0.653 2.042 H20 9DW 40 9DW H2 H21 H 0 1 N Y N Y Y N -13.063 32.305 3.893 3.005 -0.341 1.788 H21 9DW 41 9DW OXT OXT O 0 1 N Y N Y N Y -11.630 30.154 2.120 6.346 -0.553 -1.157 OXT 9DW 42 9DW HXT H16 H 0 1 N Y N Y N Y -11.116 30.156 1.321 7.306 -0.466 -1.237 H16 9DW 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 9DW O C DOUB N N 1 9DW C CA SING N N 2 9DW N CA SING N N 3 9DW CA C15 SING N N 4 9DW C11 C10 DOUB Y N 5 9DW C11 C12 SING Y N 6 9DW C15 C12 SING N N 7 9DW C10 C09 SING Y N 8 9DW C12 C13 DOUB Y N 9 9DW C09 C08 SING N N 10 9DW C09 C14 DOUB Y N 11 9DW C13 C14 SING Y N 12 9DW C08 C07 DOUB Y N 13 9DW C08 C03 SING Y N 14 9DW C07 C06 SING Y N 15 9DW C02 C03 SING N N 16 9DW C02 C01 SING N N 17 9DW C03 C04 DOUB Y N 18 9DW C06 C05 DOUB Y N 19 9DW C04 C05 SING Y N 20 9DW C05 OA6 SING N N 21 9DW OA6 CA7 SING N N 22 9DW C01 H1 SING N N 23 9DW C01 H15 SING N N 24 9DW C01 H3 SING N N 25 9DW C02 H4 SING N N 26 9DW C02 H5 SING N N 27 9DW C07 H6 SING N N 28 9DW C11 H7 SING N N 29 9DW C13 H8 SING N N 30 9DW C14 H9 SING N N 31 9DW C15 H10 SING N N 32 9DW C15 H11 SING N N 33 9DW C04 H12 SING N N 34 9DW C06 H13 SING N N 35 9DW C10 H14 SING N N 36 9DW CA HA SING N N 37 9DW CA7 H17 SING N N 38 9DW CA7 H18 SING N N 39 9DW CA7 H19 SING N N 40 9DW N H SING N N 41 9DW N H2 SING N N 42 9DW C OXT SING N N 43 9DW OXT HXT 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 9DW InChI InChI 1.03 "InChI=1S/C18H21NO3/c1-3-13-11-15(22-2)8-9-16(13)14-6-4-12(5-7-14)10-17(19)18(20)21/h4-9,11,17H,3,10,19H2,1-2H3,(H,20,21)/t17-/m0/s1" 9DW InChIKey InChI 1.03 WLVXKTIBRNXBIF-KRWDZBQOSA-N 9DW SMILES_CANONICAL CACTVS 3.385 "CCc1cc(OC)ccc1c2ccc(C[C@H](N)C(O)=O)cc2" 9DW SMILES CACTVS 3.385 "CCc1cc(OC)ccc1c2ccc(C[CH](N)C(O)=O)cc2" 9DW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1cc(ccc1c2ccc(cc2)C[C@@H](C(=O)O)N)OC" 9DW SMILES "OpenEye OEToolkits" 2.0.6 "CCc1cc(ccc1c2ccc(cc2)CC(C(=O)O)N)OC" # _pdbx_chem_comp_identifier.comp_id 9DW _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-2-azanyl-3-[4-(2-ethyl-4-methoxy-phenyl)phenyl]propanoic 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 9DW "Create component" 2017-05-11 EBI 9DW "Initial release" 2017-06-14 RCSB 9DW "Modify backbone" 2023-11-03 PDBE #