data_BRH
#

_chem_comp.id                                   BRH
_chem_comp.name                                 "(S)-2-AMINO-3-(4-BROMO-3-HYDROXY-ISOXAZOL-5-YL)PROPIONIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C6 H7 Br N2 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        BR-HIBO
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2002-07-11
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       251.035
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BRH
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       ?
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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.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
BRH  O1   O1   O   0  1  N  N  N  -2.672   0.758  0.000   4.330   1.001   0.278  O1   BRH   1  
BRH  C1   C1   C   0  1  N  N  N  -2.143   0.125  0.000   3.466   0.037  -0.078  C1   BRH   2  
BRH  O2   O2   O   0  1  N  N  N  -2.427  -0.649  0.000   3.819  -1.119  -0.083  O2   BRH   3  
BRH  C2   C2   C   0  1  N  N  N  -1.331   0.267  0.000   2.057   0.397  -0.473  C2   BRH   4  
BRH  N1   N1   N   0  1  N  N  N  -1.472   1.080  0.000   1.473  -0.701  -1.255  N1   BRH   5  
BRH  C3   C3   C   0  1  N  N  N  -0.518   0.408  0.000   1.218   0.629   0.785  C3   BRH   6  
BRH  C4   C4   C   0  1  Y  N  N   0.295   0.550  0.000  -0.155   1.108   0.392  C4   BRH   7  
BRH  C5   C5   C   0  1  Y  N  N   0.887  -0.025  0.000  -1.237   0.337   0.135  C5   BRH   8  
BRH  BR1  BR1  BR  0  0  N  N  N   0.743  -1.032  0.000  -1.365  -1.549   0.194  BR1  BRH   9  
BRH  C6   C6   C   0  1  Y  N  N   1.616   0.361  0.000  -2.257   1.273  -0.182  C6   BRH  10  
BRH  O3   O3   O   0  1  N  N  N   2.357  -0.002  0.000  -3.543   0.995  -0.514  O3   BRH  11  
BRH  N2   N2   N   0  1  Y  N  N   1.475   1.174  0.000  -1.708   2.455  -0.094  N2   BRH  12  
BRH  O4   O4   O   0  1  Y  N  N   0.658   1.291  0.000  -0.543   2.380   0.222  O4   BRH  13  
BRH  H1   H1   H   0  1  N  N  N  -3.179   0.670  0.000   5.234   0.770   0.532  H1   BRH  14  
BRH  H2   H2   H   0  1  N  N  N  -1.230  -0.308  0.000   2.069   1.305  -1.075  H2   BRH  15  
BRH  H3   H3   H   0  1  N  N  N  -1.980   1.266  0.000   2.110  -0.887  -2.015  H3   BRH  16  
BRH  H4   H4   H   0  1  N  N  N  -1.057   1.427  0.000   1.482  -1.517  -0.662  H4   BRH  17  
BRH  H5   H5   H   0  1  N  N  N  -0.418  -0.167  0.000   1.133  -0.304   1.342  H5   BRH  18  
BRH  H6   H6   H   0  1  N  N  N  -0.618   0.984  0.000   1.700   1.382   1.409  H6   BRH  19  
BRH  H7   H7   H   0  1  N  N  N   2.392  -0.515  0.000  -3.568   0.893  -1.475  H7   BRH  20  
#   #
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
BRH  O1  C1   SING  N  N   1  
BRH  O1  H1   SING  N  N   2  
BRH  C1  O2   DOUB  N  N   3  
BRH  C1  C2   SING  N  N   4  
BRH  C2  N1   SING  N  N   5  
BRH  C2  C3   SING  N  N   6  
BRH  C2  H2   SING  N  N   7  
BRH  N1  H3   SING  N  N   8  
BRH  N1  H4   SING  N  N   9  
BRH  C3  C4   SING  N  N  10  
BRH  C3  H5   SING  N  N  11  
BRH  C3  H6   SING  N  N  12  
BRH  C4  C5   DOUB  Y  N  13  
BRH  C4  O4   SING  Y  N  14  
BRH  C5  BR1  SING  N  N  15  
BRH  C5  C6   SING  Y  N  16  
BRH  C6  O3   SING  N  N  17  
BRH  C6  N2   DOUB  Y  N  18  
BRH  O3  H7   SING  N  N  19  
BRH  N2  O4   SING  Y  N  20  
#   #
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
BRH  SMILES            ACDLabs               10.04  "Brc1c(onc1O)CC(C(=O)O)N"  
BRH  SMILES_CANONICAL  CACTVS                3.341  "NC(Cc1onc(O)c1Br)C(O)=O"  
BRH  SMILES            CACTVS                3.341  "NC(Cc1onc(O)c1Br)C(O)=O"  
BRH  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C(c1c(c(no1)O)Br)C(C(=O)O)N"  
BRH  SMILES            "OpenEye OEToolkits"  1.5.0  "C(c1c(c(no1)O)Br)C(C(=O)O)N"  
BRH  InChI             InChI                 1.03   "InChI=1S/C6H7BrN2O4/c7-4-3(13-9-5(4)10)1-2(8)6(11)12/h2H,1,8H2,(H,9,10)(H,11,12)"  
BRH  InChIKey          InChI                 1.03   JRTOQOAGTSUNHA-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
BRH  "SYSTEMATIC NAME"  ACDLabs               10.04  "3-(4-bromo-3-hydroxyisoxazol-5-yl)alanine"  
BRH  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-amino-3-(4-bromo-3-hydroxy-1,2-oxazol-5-yl)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
BRH  "Create component"   2002-07-11  RCSB  
BRH  "Modify descriptor"  2011-06-04  RCSB  
BRH  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BRH
_pdbx_chem_comp_synonyms.name        BR-HIBO
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
