data_HGM
# 
_chem_comp.id                                    HGM 
_chem_comp.name                                  "(2R)-2-(4-hydroxyphenyl)-2-(methylamino)ethanoic acid" 
_chem_comp.type                                  "D-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C9 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-03-05 
_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                        181.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HGM 
_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        3RUL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
HGM C    C    C 0 1 N N N Y N Y 30.218 -51.869 27.266 -1.960 -0.974 -0.214 C    HGM 1  
HGM N    N    N 0 1 N N N Y Y N 30.860 -53.878 26.024 -1.873 1.450  -0.060 N    HGM 2  
HGM O    O    O 0 1 N N N Y N Y 31.294 -51.949 27.853 -2.777 -0.789 -1.086 O    HGM 3  
HGM C1   C1   C 0 1 Y N N N N N 30.268 -51.956 24.767 0.162  0.168  0.285  C1   HGM 4  
HGM C2   C2   C 0 1 Y N N N N N 31.138 -50.869 24.743 0.985  -0.324 1.282  C2   HGM 5  
HGM C3   C3   C 0 1 Y N N N N N 31.375 -50.219 23.526 2.353  -0.361 1.095  C3   HGM 6  
HGM C4   C4   C 0 1 Y N N N N N 30.776 -50.650 22.359 2.901  0.097  -0.094 C4   HGM 7  
HGM O4   O4   O 0 1 N N N N N N 31.035 -50.000 21.190 4.247  0.062  -0.281 O4   HGM 8  
HGM C5   C5   C 0 1 Y N N N N N 29.663 -52.380 23.585 0.706  0.624  -0.901 C5   HGM 9  
HGM C6   C6   C 0 1 Y N N N N N 29.915 -51.734 22.379 2.074  0.590  -1.093 C6   HGM 10 
HGM CA   CA   C 0 1 N N R Y N N 29.968 -52.697 26.013 -1.331 0.200  0.490  CA   HGM 11 
HGM CH3  CH3  C 0 1 N N N N N N 30.276 -54.966 25.220 -3.135 1.811  0.599  CH3  HGM 12 
HGM OXT  OXT  O 0 1 N Y N Y N Y 29.198 -50.996 27.760 -1.618 -2.225 0.130  OXT  HGM 13 
HGM H    HN   H 0 1 N N N Y Y N 31.748 -53.624 25.641 -1.200 2.198  0.011  HN   HGM 14 
HGM H1   H2   H 0 1 N N N N N N 31.622 -50.533 25.648 0.557  -0.680 2.208  H2   HGM 15 
HGM H3   H3   H 0 1 N Y N N N N 32.037 -49.366 23.499 2.995  -0.745 1.874  H3   HGM 16 
HGM HO4  HO4  H 0 1 N N N N N N 30.552 -50.413 20.484 4.568  -0.759 -0.679 HO4  HGM 17 
HGM H5   H5   H 0 1 N N N N N N 28.988 -53.223 23.606 0.062  1.008  -1.678 H5   HGM 18 
HGM H6   H6   H 0 1 N N N N N N 29.444 -52.074 21.469 2.499  0.947  -2.020 H6   HGM 19 
HGM HA   HA   H 0 1 N N N Y N N 28.919 -53.026 26.003 -1.553 0.146  1.556  HA   HGM 20 
HGM HH3  HH3  H 0 1 N N N N N N 30.948 -55.836 25.237 -3.514 2.740  0.173  HH3  HGM 21 
HGM HH3A HH3A H 0 0 N N N N N N 29.300 -55.249 25.640 -3.865 1.017  0.447  HH3A HGM 22 
HGM HH3B HH3B H 0 0 N N N N N N 30.144 -54.625 24.183 -2.961 1.946  1.667  HH3B HGM 23 
HGM HXT  HXT  H 0 1 N Y N Y N Y 29.509 -50.555 28.542 -2.051 -2.946 -0.348 HXT  HGM 24 
# 
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 
HGM C   O    DOUB N N 1  
HGM C   CA   SING N N 2  
HGM C   OXT  SING N N 3  
HGM N   CA   SING N N 4  
HGM N   CH3  SING N N 5  
HGM N   H    SING N N 6  
HGM C1  C2   DOUB Y N 7  
HGM C1  C5   SING Y N 8  
HGM C1  CA   SING N N 9  
HGM C2  C3   SING Y N 10 
HGM C2  H1   SING N N 11 
HGM C3  C4   DOUB Y N 12 
HGM C3  H3   SING N N 13 
HGM C4  O4   SING N N 14 
HGM C4  C6   SING Y N 15 
HGM O4  HO4  SING N N 16 
HGM C5  C6   DOUB Y N 17 
HGM C5  H5   SING N N 18 
HGM C6  H6   SING N N 19 
HGM CA  HA   SING N N 20 
HGM CH3 HH3  SING N N 21 
HGM CH3 HH3A SING N N 22 
HGM CH3 HH3B SING N N 23 
HGM OXT HXT  SING N N 24 
# 
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 
HGM InChI            InChI                1.03  "InChI=1S/C9H11NO3/c1-10-8(9(12)13)6-2-4-7(11)5-3-6/h2-5,8,10-11H,1H3,(H,12,13)/t8-/m1/s1" 
HGM InChIKey         InChI                1.03  IGBFTIYLYPOJFU-MRVPVSSYSA-N                                                                
HGM SMILES_CANONICAL CACTVS               3.370 "CN[C@@H](C(O)=O)c1ccc(O)cc1"                                                              
HGM SMILES           CACTVS               3.370 "CN[CH](C(O)=O)c1ccc(O)cc1"                                                                
HGM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN[C@H](c1ccc(cc1)O)C(=O)O"                                                               
HGM SMILES           "OpenEye OEToolkits" 1.7.6 "CNC(c1ccc(cc1)O)C(=O)O"                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           HGM 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.7.6 
_pdbx_chem_comp_identifier.identifier        "(2R)-2-(4-hydroxyphenyl)-2-(methylamino)ethanoic 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 
HGM "Create component" 2012-03-05 RCSB 
HGM "Modify backbone"  2023-11-03 PDBE 
HGM "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            HGM 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
