data_4XH
# 
_chem_comp.id                                    4XH 
_chem_comp.name                                  5-BROMOQUINOLINE 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H6 Br N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-02-12 
_chem_comp.pdbx_modified_date                    2015-05-08 
_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                        208.055 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4XH 
_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        5AI6 
_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 
4XH C1  C1  C  0 1 Y N N 16.176 10.388 12.628 -0.703 -2.633 -0.000 C1  4XH 1  
4XH C2  C2  C  0 1 Y N N 18.599 9.137  8.471  -1.956 2.161  -0.001 C2  4XH 2  
4XH C3  C3  C  0 1 Y N N 18.985 9.348  9.776  -0.738 1.544  -0.000 C3  4XH 3  
4XH C4  C4  C  0 1 Y N N 15.804 10.160 11.319 -1.899 -1.983 0.000  C4  4XH 4  
4XH C5  C5  C  0 1 Y N N 17.499 10.279 13.000 0.498  -1.929 -0.001 C5  4XH 5  
4XH C6  C6  C  0 1 Y N N 17.260 9.277  8.186  -3.122 1.398  -0.000 C6  4XH 6  
4XH C7  C7  C  0 1 Y N N 18.052 9.701  10.731 -0.706 0.138  -0.000 C7  4XH 7  
4XH C8  C8  C  0 1 Y N N 16.724 9.820  10.345 -1.929 -0.578 0.000  C8  4XH 8  
4XH C9  C9  C  0 1 Y N N 18.430 9.933  12.046 0.510  -0.567 -0.000 C9  4XH 9  
4XH N10 N10 N  0 1 Y N N 16.322 9.608  9.082  -3.089 0.088  0.000  N10 4XH 10 
4XH BR  BR  BR 0 0 N N N 20.237 9.768  12.603 2.152  0.371  0.000  BR  4XH 11 
4XH H1  H1  H  0 1 N N N 15.430 10.652 13.362 -0.686 -3.713 0.004  H1  4XH 12 
4XH H4  H4  H  0 1 N N N 14.763 10.250 11.047 -2.821 -2.545 0.000  H4  4XH 13 
4XH H5  H5  H  0 1 N N N 17.800 10.462 14.021 1.433  -2.470 -0.001 H5  4XH 14 
4XH H2  H2  H  0 1 N N N 19.315 8.874  7.706  -2.016 3.240  -0.000 H2  4XH 15 
4XH H3  H3  H  0 1 N N N 20.023 9.237  10.054 0.176  2.120  -0.001 H3  4XH 16 
4XH H6  H6  H  0 1 N N N 16.943 9.108  7.167  -4.078 1.900  0.000  H6  4XH 17 
# 
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 
4XH C1 C4  SING Y N 1  
4XH C1 C5  DOUB Y N 2  
4XH C2 C3  DOUB Y N 3  
4XH C2 C6  SING Y N 4  
4XH C3 C7  SING Y N 5  
4XH C4 C8  DOUB Y N 6  
4XH C5 C9  SING Y N 7  
4XH C6 N10 DOUB Y N 8  
4XH C7 C8  SING Y N 9  
4XH C7 C9  DOUB Y N 10 
4XH C8 N10 SING Y N 11 
4XH C9 BR  SING N N 12 
4XH C1 H1  SING N N 13 
4XH C4 H4  SING N N 14 
4XH C5 H5  SING N N 15 
4XH C2 H2  SING N N 16 
4XH C3 H3  SING N N 17 
4XH C6 H6  SING N N 18 
# 
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 
4XH SMILES           ACDLabs              12.01 Brc1cccc2ncccc12                                      
4XH InChI            InChI                1.03  "InChI=1S/C9H6BrN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H" 
4XH InChIKey         InChI                1.03  CHODTZCXWXCALP-UHFFFAOYSA-N                           
4XH SMILES_CANONICAL CACTVS               3.385 Brc1cccc2ncccc12                                      
4XH SMILES           CACTVS               3.385 Brc1cccc2ncccc12                                      
4XH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc2c(cccn2)c(c1)Br"                                
4XH SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc2c(cccn2)c(c1)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 
4XH "SYSTEMATIC NAME" ACDLabs              12.01 5-bromoquinoline    
4XH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 5-bromanylquinoline 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
4XH "Create component" 2015-02-12 EBI  
4XH "Initial release"  2015-05-13 RCSB 
#