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 
# 
