data_N9K
# 
_chem_comp.id                                    N9K 
_chem_comp.name                                  "(2~{S})-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-11-19 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        195.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N9K 
_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        6TH7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              N 
# 
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 
N9K C   C24 C 0 1 N N N Y N Y -18.251 30.152 -2.127 3.042  0.407  0.041  C24 N9K 1  
N9K C26 C26 C 0 1 N N N N N N -20.687 30.877 -1.858 0.709  0.778  0.795  C26 N9K 2  
N9K C28 C28 C 0 1 Y N N N N N -22.510 30.716 -0.199 -1.381 -0.575 1.052  C28 N9K 3  
N9K CA  C25 C 0 1 N N S Y N N -19.618 29.848 -1.498 1.602  0.037  -0.203 C25 N9K 4  
N9K C27 C27 C 0 1 Y N N N N N -22.052 30.382 -1.381 -0.738 0.504  0.474  C27 N9K 5  
N9K C29 C29 C 0 1 Y N N N N N -23.873 30.217 0.260  -2.707 -0.828 0.759  C29 N9K 6  
N9K C30 C30 C 0 1 Y N N N N N -24.604 29.461 -0.523 -3.395 0.004  -0.112 C30 N9K 7  
N9K C32 C32 C 0 1 Y N N N N N -24.071 29.073 -1.888 -2.749 1.089  -0.686 C32 N9K 8  
N9K C33 C33 C 0 1 Y N N N N N -22.899 29.503 -2.282 -1.420 1.332  -0.398 C33 N9K 9  
N9K C35 C35 C 0 1 N N N N N N -18.902 30.969 0.667  1.777  -2.133 -1.262 C35 N9K 10 
N9K N   N34 N 0 1 N N N Y Y N -19.460 29.840 -0.037 1.433  -1.412 -0.030 N34 N9K 11 
N9K O31 O31 O 0 1 N N N N N N -25.860 29.006 -0.109 -4.700 -0.243 -0.402 O31 N9K 12 
N9K O   O61 O 0 1 N N N Y N Y -18.042 31.049 -2.862 3.729  -0.279 0.760  O61 N9K 13 
N9K OXT O1  O 0 1 N Y N Y N Y -17.177 29.251 -1.824 3.563  1.497  -0.545 O1  N9K 14 
N9K H1  H1  H 0 1 N N N N N N -20.453 31.835 -1.370 0.928  0.432  1.805  H1  N9K 15 
N9K H11 H2  H 0 1 N N N N N N -20.708 31.017 -2.949 0.899  1.849  0.728  H2  N9K 16 
N9K H3  H3  H 0 1 N N N N N N -21.920 31.346 0.450  -0.845 -1.223 1.729  H3  N9K 17 
N9K HA  H4  H 0 1 N N N Y N N -19.951 28.856 -1.839 1.321  0.317  -1.218 H4  N9K 18 
N9K H5  H5  H 0 1 N N N N N N -24.241 30.488 1.239  -3.208 -1.674 1.207  H5  N9K 19 
N9K H6  H6  H 0 1 N N N N N N -24.659 28.441 -2.537 -3.283 1.739  -1.365 H6  N9K 20 
N9K H7  H7  H 0 1 N N N N N N -22.531 29.229 -3.260 -0.917 2.177  -0.845 H7  N9K 21 
N9K H8  H8  H 0 1 N N N N N N -18.875 30.753 1.745  2.838  -2.000 -1.476 H8  N9K 22 
N9K H9  H9  H 0 1 N N N N N N -17.880 31.158 0.305  1.562  -3.194 -1.134 H9  N9K 23 
N9K H10 H10 H 0 1 N N N N N N -19.525 31.858 0.487  1.187  -1.740 -2.090 H10 N9K 24 
N9K H   H11 H 0 1 N Y N Y Y N -20.372 29.692 0.345  1.977  -1.749 0.751  H11 N9K 25 
N9K H13 H13 H 0 1 N N N N N N -26.045 29.335 0.763  -5.324 0.192  0.194  H13 N9K 26 
N9K HXT H14 H 0 1 N Y N Y N Y -16.395 29.522 -2.290 4.491  1.694  -0.359 H14 N9K 27 
# 
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 
N9K O   C   DOUB N N 1  
N9K C33 C32 DOUB Y N 2  
N9K C33 C27 SING Y N 3  
N9K C   CA  SING N N 4  
N9K C32 C30 SING Y N 5  
N9K C26 CA  SING N N 6  
N9K C26 C27 SING N N 7  
N9K CA  N   SING N N 8  
N9K C27 C28 DOUB Y N 9  
N9K C30 O31 SING N N 10 
N9K C30 C29 DOUB Y N 11 
N9K C28 C29 SING Y N 12 
N9K N   C35 SING N N 13 
N9K C   OXT SING N N 14 
N9K C26 H1  SING N N 15 
N9K C26 H11 SING N N 16 
N9K C28 H3  SING N N 17 
N9K CA  HA  SING N N 18 
N9K C29 H5  SING N N 19 
N9K C32 H6  SING N N 20 
N9K C33 H7  SING N N 21 
N9K C35 H8  SING N N 22 
N9K C35 H9  SING N N 23 
N9K C35 H10 SING N N 24 
N9K N   H   SING N N 25 
N9K O31 H13 SING N N 26 
N9K OXT HXT SING N N 27 
# 
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 
N9K InChI            InChI                1.03  "InChI=1S/C10H13NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,11-12H,6H2,1H3,(H,13,14)/t9-/m0/s1" 
N9K InChIKey         InChI                1.03  AXDLCFOOGCNDST-VIFPVBQESA-N                                                                        
N9K SMILES_CANONICAL CACTVS               3.385 "CN[C@@H](Cc1ccc(O)cc1)C(O)=O"                                                                     
N9K SMILES           CACTVS               3.385 "CN[CH](Cc1ccc(O)cc1)C(O)=O"                                                                       
N9K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN[C@@H](Cc1ccc(cc1)O)C(=O)O"                                                                     
N9K SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(Cc1ccc(cc1)O)C(=O)O"                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           N9K 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{S})-3-(4-hydroxyphenyl)-2-(methylamino)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 
N9K "Create component" 2019-11-19 PDBE 
N9K "Initial release"  2020-03-04 RCSB 
N9K "Modify backbone"  2023-11-03 PDBE 
N9K "Modify PCM"       2024-09-27 PDBE 
# 
