data_W3A
#

_chem_comp.id                                   W3A
_chem_comp.name                                 "(4-bromo-1H-pyrazol-1-yl)acetic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C5 H5 Br N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-24
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       205.009
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    W3A
_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       5RRQ
_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
W3A  N1  N1   N   0  1  Y  N  N  -1.531  11.943  -4.433   0.911  -1.232  -0.616  N1  W3A   1  
W3A  C4  C1   C   0  1  Y  N  N  -2.221  10.927  -4.935  -0.368  -1.407  -0.400  C4  W3A   2  
W3A  O1  O1   O   0  1  N  N  N   0.959  10.834  -2.799   3.134  -0.732   0.980  O1  W3A   3  
W3A  C3  C2   C   0  1  N  N  N   1.125  12.015  -3.046   3.486   0.146   0.228  C3  W3A   4  
W3A  O   O2   O   0  1  N  N  N   1.524  12.875  -2.155   4.761   0.568   0.239  O   W3A   5  
W3A  C2  C3   C   0  1  N  N  N   0.821  12.595  -4.409   2.495   0.768  -0.722  C2  W3A   6  
W3A  N   N2   N   0  1  Y  N  N  -0.265  11.756  -4.889   1.184   0.139  -0.540  N   W3A   7  
W3A  C1  C4   C   0  1  Y  N  N  -0.172  10.704  -5.715   0.027   0.780  -0.270  C1  W3A   8  
W3A  C   C5   C   0  1  Y  N  N  -1.412  10.135  -5.744  -0.949  -0.154  -0.178  C   W3A   9  
W3A  BR  BR1  BR  0  0  N  N  N  -1.907   8.591  -6.705  -2.775   0.178   0.185  BR  W3A  10  
W3A  H1  H1   H   0  1  N  N  N  -3.267  10.740  -4.742  -0.885  -2.355  -0.393  H1  W3A  11  
W3A  H2  H2   H   0  1  N  N  N   1.654  12.433  -1.324   5.360   0.139   0.866  H2  W3A  12  
W3A  H3  H3   H   0  1  N  N  N   1.696  12.526  -5.072   2.418   1.836  -0.518  H3  W3A  13  
W3A  H4  H4   H   0  1  N  N  N   0.503  13.645  -4.329   2.832   0.617  -1.747  H4  W3A  14  
W3A  H5  H5   H   0  1  N  N  N   0.707  10.374  -6.249  -0.098   1.846  -0.149  H5  W3A  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
W3A  BR  C   SING  N  N   1  
W3A  C   C1  DOUB  Y  N   2  
W3A  C   C4  SING  Y  N   3  
W3A  C1  N   SING  Y  N   4  
W3A  C4  N1  DOUB  Y  N   5  
W3A  N   N1  SING  Y  N   6  
W3A  N   C2  SING  N  N   7  
W3A  C2  C3  SING  N  N   8  
W3A  C3  O1  DOUB  N  N   9  
W3A  C3  O   SING  N  N  10  
W3A  C4  H1  SING  N  N  11  
W3A  O   H2  SING  N  N  12  
W3A  C2  H3  SING  N  N  13  
W3A  C2  H4  SING  N  N  14  
W3A  C1  H5  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
W3A  SMILES            ACDLabs               12.01  "n1cc(cn1CC(=O)O)Br"  
W3A  InChI             InChI                 1.03   "InChI=1S/C5H5BrN2O2/c6-4-1-7-8(2-4)3-5(9)10/h1-2H,3H2,(H,9,10)"  
W3A  InChIKey          InChI                 1.03   WRXIKBHQDRMYJJ-UHFFFAOYSA-N  
W3A  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)Cn1cc(Br)cn1"  
W3A  SMILES            CACTVS                3.385  "OC(=O)Cn1cc(Br)cn1"  
W3A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(cn(n1)CC(=O)O)Br"  
W3A  SMILES            "OpenEye OEToolkits"  2.0.7  "c1c(cn(n1)CC(=O)O)Br"  
#   #
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
W3A  "SYSTEMATIC NAME"  ACDLabs               12.01  "(4-bromo-1H-pyrazol-1-yl)acetic acid"  
W3A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-(4-bromanylpyrazol-1-yl)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
W3A  "Create component"  2020-09-24  RCSB  
W3A  "Initial release"   2021-01-13  RCSB  
##
