data_9FE
# 
_chem_comp.id                                    9FE 
_chem_comp.name                                  "3-bromanyl-1~{H}-indazole-5-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 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                     2017-05-16 
_chem_comp.pdbx_modified_date                    2017-06-23 
_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                        241.041 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9FE 
_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        5O0B 
_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.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 
9FE C13 C1  C  0 1 Y N N 16.811 23.941 -39.446 -2.625 -1.302 -0.001 C13 9FE 1  
9FE O01 O1  O  0 1 N N N 19.655 22.969 -41.462 -3.007 2.269  -0.000 O01 9FE 2  
9FE C02 C2  C  0 1 N N N 19.056 23.476 -40.481 -3.316 1.094  -0.000 C02 9FE 3  
9FE O03 O2  O  0 1 N N N 19.651 23.682 -39.398 -4.615 0.738  0.000  O03 9FE 4  
9FE C04 C3  C  0 1 Y N N 17.598 23.844 -40.605 -2.267 0.056  -0.001 C04 9FE 5  
9FE C05 C4  C  0 1 Y N N 17.056 24.090 -41.867 -0.927 0.425  -0.000 C05 9FE 6  
9FE C06 C5  C  0 1 Y N N 15.711 24.433 -41.977 0.057  -0.566 -0.001 C06 9FE 7  
9FE C07 C6  C  0 1 Y N N 14.814 24.747 -43.060 1.518  -0.543 -0.001 C07 9FE 8  
9FE BR  BR1 BR 0 0 N N N 15.258 24.798 -44.916 2.609  1.002  0.000  BR  9FE 9  
9FE N09 N1  N  0 1 Y N N 13.635 24.997 -42.528 1.933  -1.777 -0.001 N09 9FE 10 
9FE N10 N2  N  0 1 Y N N 13.677 24.877 -41.231 0.842  -2.652 -0.001 N10 9FE 11 
9FE C11 C7  C  0 1 Y N N 14.914 24.532 -40.823 -0.317 -1.925 -0.001 C11 9FE 12 
9FE C12 C8  C  0 1 Y N N 15.464 24.286 -39.559 -1.669 -2.272 0.005  C12 9FE 13 
9FE H1  H1  H  0 1 N N N 17.245 23.750 -38.476 -3.668 -1.579 -0.000 H1  9FE 14 
9FE H2  H2  H  0 1 N N N 20.555 23.401 -39.475 -5.266 1.453  0.000  H2  9FE 15 
9FE H3  H3  H  0 1 N N N 17.674 24.015 -42.750 -0.649 1.468  -0.001 H3  9FE 16 
9FE H5  H5  H  0 1 N N N 14.848 24.363 -38.675 -1.958 -3.312 0.004  H5  9FE 17 
9FE H4  H4  H  0 1 N N N 12.897 25.021 -40.622 0.898  -3.620 -0.001 H4  9FE 18 
# 
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 
9FE BR  C07 SING N N 1  
9FE C07 N09 DOUB Y N 2  
9FE C07 C06 SING Y N 3  
9FE N09 N10 SING Y N 4  
9FE C06 C05 SING Y N 5  
9FE C06 C11 DOUB Y N 6  
9FE C05 C04 DOUB Y N 7  
9FE O01 C02 DOUB N N 8  
9FE N10 C11 SING Y N 9  
9FE C11 C12 SING Y N 10 
9FE C04 C02 SING N N 11 
9FE C04 C13 SING Y N 12 
9FE C02 O03 SING N N 13 
9FE C12 C13 DOUB Y N 14 
9FE C13 H1  SING N N 15 
9FE O03 H2  SING N N 16 
9FE C05 H3  SING N N 17 
9FE C12 H5  SING N N 18 
9FE N10 H4  SING N N 19 
# 
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 
9FE InChI            InChI                1.03  "InChI=1S/C8H5BrN2O2/c9-7-5-3-4(8(12)13)1-2-6(5)10-11-7/h1-3H,(H,10,11)(H,12,13)" 
9FE InChIKey         InChI                1.03  RWQMEUDBXGKAER-UHFFFAOYSA-N                                                       
9FE SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1ccc2[nH]nc(Br)c2c1"                                                      
9FE SMILES           CACTVS               3.385 "OC(=O)c1ccc2[nH]nc(Br)c2c1"                                                      
9FE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C(=O)O)c(n[nH]2)Br"                                                    
9FE SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C(=O)O)c(n[nH]2)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 
9FE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-bromanyl-1~{H}-indazole-5-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 
9FE "Create component" 2017-05-16 EBI  
9FE "Initial release"  2017-06-28 RCSB 
#