data_MHW
# 
_chem_comp.id                                    MHW 
_chem_comp.name                                  "3-HYDROXYPICOLINIC ACID" 
_chem_comp.type                                  "PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H5 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-07-15 
_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                        139.109 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MHW 
_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        2Z2P 
_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 
MHW N   N   N 0 1 Y N N Y Y N -21.230 22.489 -24.215 0.490  1.422  -0.009 N   MHW 1  
MHW CA  CA  C 0 1 Y N N Y N N -21.774 23.665 -23.831 -0.147 0.256  0.004  CA  MHW 2  
MHW C   C   C 0 1 N N N Y N Y -23.257 23.747 -23.726 -1.624 0.226  0.005  C   MHW 3  
MHW O   O   O 0 1 N N N Y N Y -23.782 24.820 -23.378 -2.210 -0.837 0.017  O   MHW 4  
MHW CB  CB  C 0 1 Y N N N N N -21.001 24.801 -23.541 0.572  -0.945 0.016  CB  MHW 5  
MHW OG1 OG1 O 0 1 N N N N N N -21.568 25.954 -23.167 -0.075 -2.136 0.028  OG1 MHW 6  
MHW CG2 CG2 C 0 1 Y N N N N N -19.614 24.715 -23.650 1.965  -0.896 0.015  CG2 MHW 7  
MHW CD  CD  C 0 1 Y N N N N N -19.090 23.531 -24.031 2.580  0.343  0.002  CD  MHW 8  
MHW CE  CE  C 0 1 Y N N N N N -19.913 22.453 -24.302 1.802  1.491  -0.010 CE  MHW 9  
MHW OXT OXT O 0 1 N Y N Y N Y -23.938 22.650 -24.004 -2.320 1.380  -0.007 OXT MHW 10 
MHW HE  HE  H 0 1 N N N N N N -19.450 21.525 -24.603 2.283  2.458  -0.022 HE  MHW 11 
MHW HXT HXT H 0 1 N Y N Y N Y -24.867 22.817 -23.896 -3.285 1.310  -0.006 HXT MHW 12 
MHW HG1 HG1 H 0 1 N N N N N N -21.702 25.951 -22.227 -0.264 -2.491 -0.851 HG1 MHW 13 
MHW HG2 HG2 H 0 1 N N N N N N -18.982 25.565 -23.437 2.550  -1.804 0.024  HG2 MHW 14 
MHW HD  HD  H 0 1 N N N N N N -18.019 23.424 -24.125 3.658  0.415  0.001  HD  MHW 15 
# 
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 
MHW N   CA  DOUB Y N 1  
MHW N   CE  SING Y N 2  
MHW CA  C   SING N N 3  
MHW CA  CB  SING Y N 4  
MHW C   O   DOUB N N 5  
MHW C   OXT SING N N 6  
MHW CB  OG1 SING N N 7  
MHW CB  CG2 DOUB Y N 8  
MHW CG2 CD  SING Y N 9  
MHW CD  CE  DOUB Y N 10 
MHW CE  HE  SING N N 11 
MHW OXT HXT SING N N 12 
MHW OG1 HG1 SING N N 13 
MHW CG2 HG2 SING N N 14 
MHW CD  HD  SING N N 15 
# 
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 
MHW SMILES           ACDLabs              10.04 "O=C(O)c1ncccc1O"                                           
MHW SMILES_CANONICAL CACTVS               3.352 "OC(=O)c1ncccc1O"                                           
MHW SMILES           CACTVS               3.352 "OC(=O)c1ncccc1O"                                           
MHW SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(c(nc1)C(=O)O)O"                                       
MHW SMILES           "OpenEye OEToolkits" 1.6.1 "c1cc(c(nc1)C(=O)O)O"                                       
MHW InChI            InChI                1.03  "InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)" 
MHW InChIKey         InChI                1.03  BRARRAHGNDUELT-UHFFFAOYSA-N                                 
# 
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 
MHW "SYSTEMATIC NAME" ACDLabs              10.04 "3-hydroxypyridine-2-carboxylic acid" 
MHW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-hydroxypyridine-2-carboxylic 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 
MHW "Create component"     2010-07-15 EBI  
MHW "Modify aromatic_flag" 2011-06-04 RCSB 
MHW "Modify descriptor"    2011-06-04 RCSB 
MHW "Modify backbone"      2023-11-03 PDBE 
# 
