data_BRV
#

_chem_comp.id                                   BRV
_chem_comp.name                                 "5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C8 H4 Br3 N O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-Amino-2,4,6-tribromoisophthalic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-03-30
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       417.834
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BRV
_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       3GT3
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
BRV  C10   C10   C   0  1  N  N  N  -6.064  10.195  23.820   2.488  -1.181   0.021  C10   BRV   1  
BRV  C7    C7    C   0  1  N  N  N  -2.932   6.314  24.442  -2.486  -1.184   0.024  C7    BRV   2  
BRV  C5    C5    C   0  1  Y  N  N  -2.293  10.087  24.483  -0.001   1.643   0.005  C5    BRV   3  
BRV  C4    C4    C   0  1  Y  N  N  -3.602  10.518  24.228   1.202   0.951   0.009  C4    BRV   4  
BRV  C3    C3    C   0  1  Y  N  N  -4.673   9.674  24.051   1.207  -0.447   0.018  C3    BRV   5  
BRV  C2    C2    C   0  1  Y  N  N  -4.454   8.300  24.110   0.001  -1.147   0.023  C2    BRV   6  
BRV  N13   N13   N   0  1  N  N  N  -1.250  10.946  24.634  -0.001   3.042  -0.004  N13   BRV   7  
BRV  BR1   BR1   BR  0  0  N  N  N  -5.917   7.133  23.810   0.001  -3.038   0.035  BR1   BRV   8  
BRV  BR2   BR2   BR  0  0  N  N  N  -3.914  12.385  24.117   2.838   1.901   0.002  BR2   BRV   9  
BRV  BR3   BR3   BR  0  0  N  N  N  -0.396   8.027  24.940  -2.839   1.899  -0.000  BR3   BRV  10  
BRV  C1    C1    C   0  1  Y  N  N  -3.182   7.805  24.370  -1.207  -0.448   0.019  C1    BRV  11  
BRV  C6    C6    C   0  1  Y  N  N  -2.134   8.692  24.557  -1.203   0.950   0.005  C6    BRV  12  
BRV  O8    O8    O   0  1  N  N  N  -2.179   5.924  23.525  -3.071  -1.526  -1.140  O8    BRV  13  
BRV  O9    O9    O   0  1  N  N  N  -3.445   5.599  25.328  -3.012  -1.480   1.079  O9    BRV  14  
BRV  O11   O11   O   0  1  N  N  N  -6.669   9.949  22.754   3.016  -1.477   1.074  O11   BRV  15  
BRV  O12   O12   O   0  1  N  N  N  -6.533  10.869  24.765   3.068  -1.529  -1.144  O12   BRV  16  
BRV  HN13  HN13  H   0  0  N  N  N  -0.859  11.157  23.738   0.839   3.527  -0.007  HN13  BRV  17  
BRV  HN1A  HN1A  H   0  0  N  N  N  -1.573  11.789  25.064  -0.841   3.526  -0.006  HN1A  BRV  18  
BRV  HO8   HO8   H   0  1  N  N  N  -2.049   4.986  23.599  -3.908  -2.007  -1.086  HO8   BRV  19  
BRV  HO12  HO12  H   0  0  N  N  N  -7.410  11.159  24.543   3.906  -2.009  -1.092  HO12  BRV  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
BRV  C10  C3    SING  N  N   1  
BRV  C10  O11   DOUB  N  N   2  
BRV  C10  O12   SING  N  N   3  
BRV  C7   C1    SING  N  N   4  
BRV  C7   O8    SING  N  N   5  
BRV  C7   O9    DOUB  N  N   6  
BRV  C5   C4    DOUB  Y  N   7  
BRV  C5   N13   SING  N  N   8  
BRV  C5   C6    SING  Y  N   9  
BRV  C4   C3    SING  Y  N  10  
BRV  C4   BR2   SING  N  N  11  
BRV  C3   C2    DOUB  Y  N  12  
BRV  C2   BR1   SING  N  N  13  
BRV  C2   C1    SING  Y  N  14  
BRV  BR3  C6    SING  N  N  15  
BRV  C1   C6    DOUB  Y  N  16  
BRV  N13  HN13  SING  N  N  17  
BRV  N13  HN1A  SING  N  N  18  
BRV  O8   HO8   SING  N  N  19  
BRV  O12  HO12  SING  N  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
BRV  SMILES            ACDLabs               10.04  "Brc1c(c(Br)c(C(=O)O)c(Br)c1N)C(=O)O"  
BRV  SMILES_CANONICAL  CACTVS                3.341  "Nc1c(Br)c(C(O)=O)c(Br)c(C(O)=O)c1Br"  
BRV  SMILES            CACTVS                3.341  "Nc1c(Br)c(C(O)=O)c(Br)c(C(O)=O)c1Br"  
BRV  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1(c(c(c(c(c1Br)N)Br)C(=O)O)Br)C(=O)O"  
BRV  SMILES            "OpenEye OEToolkits"  1.5.0  "c1(c(c(c(c(c1Br)N)Br)C(=O)O)Br)C(=O)O"  
BRV  InChI             InChI                 1.03   "InChI=1S/C8H4Br3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)"  
BRV  InChIKey          InChI                 1.03   KGKQFJKPOZCZLD-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
BRV  "SYSTEMATIC NAME"  ACDLabs               10.04  "5-amino-2,4,6-tribromobenzene-1,3-dicarboxylic acid"  
BRV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "5-amino-2,4,6-tribromo-benzene-1,3-dicarboxylic 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
BRV  "Create component"      2009-03-30  PDBJ  
BRV  "Modify aromatic_flag"  2011-06-04  RCSB  
BRV  "Modify descriptor"     2011-06-04  RCSB  
BRV  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BRV
_pdbx_chem_comp_synonyms.name        "5-Amino-2,4,6-tribromoisophthalic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
