data_6JU
# 
_chem_comp.id                                    6JU 
_chem_comp.name                                  "2-(3-benzyl-5-bromo-1H-indol-1-yl)-N-hydroxyacetamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H15 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                     2016-04-20 
_chem_comp.pdbx_modified_date                    2016-11-25 
_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                        359.217 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6JU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5JF7 
_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 
6JU C5  C1  C  0 1 Y N N -6.192 1.291  11.144 -0.129 1.414  0.770  C5  6JU 1  
6JU C4  C2  C  0 1 Y N N -6.200 0.575  12.282 -1.321 1.831  0.316  C4  6JU 2  
6JU C6  C3  C  0 1 Y N N -6.499 0.429  10.081 0.044  0.032  0.314  C6  6JU 3  
6JU C7  C4  C  0 1 Y N N -6.629 0.612  8.698  1.057  -0.917 0.458  C7  6JU 4  
6JU C8  C5  C  0 1 Y N N -6.974 -0.481 7.886  0.911  -2.161 -0.114 C8  6JU 5  
6JU BR  BR1 BR 0 0 N N N -7.145 -0.258 5.988  2.280  -3.451 0.078  BR  6JU 6  
6JU C9  C6  C  0 1 Y N N -7.190 -1.750 8.449  -0.236 -2.474 -0.832 C9  6JU 7  
6JU C10 C7  C  0 1 Y N N -7.064 -1.930 9.830  -1.245 -1.548 -0.983 C10 6JU 8  
6JU C11 C8  C  0 1 Y N N -6.712 -0.835 10.642 -1.118 -0.285 -0.413 C11 6JU 9  
6JU N3  N1  N  0 1 Y N N -6.521 -0.691 11.964 -1.930 0.828  -0.387 N3  6JU 10 
6JU C12 C9  C  0 1 N N N -6.641 -1.797 12.939 -3.244 0.926  -1.027 C12 6JU 11 
6JU C13 C10 C  0 1 N N N -5.357 -2.655 12.833 -4.296 0.369  -0.102 C13 6JU 12 
6JU O2  O1  O  0 1 N N N -4.360 -2.371 13.500 -3.978 -0.066 0.985  O2  6JU 13 
6JU N1  N2  N  0 1 N N N -5.442 -3.688 11.977 -5.589 0.356  -0.482 N1  6JU 14 
6JU O14 O2  O  0 1 N N N -4.429 -4.557 11.728 -6.577 -0.167 0.387  O14 6JU 15 
6JU H2  H2  H  0 1 N N N -5.987 0.949  13.272 -1.739 2.813  0.483  H2  6JU 16 
6JU H3  H3  H  0 1 N N N -6.465 1.585  8.260  1.951  -0.677 1.015  H3  6JU 17 
6JU H4  H4  H  0 1 N N N -7.453 -2.585 7.816  -0.339 -3.453 -1.276 H4  6JU 18 
6JU H5  H5  H  0 1 N N N -7.235 -2.901 10.270 -2.132 -1.801 -1.543 H5  6JU 19 
6JU H6  H6  H  0 1 N N N -6.738 -1.391 13.957 -3.466 1.971  -1.243 H6  6JU 20 
6JU H7  H7  H  0 1 N N N -7.523 -2.411 12.703 -3.240 0.356  -1.956 H7  6JU 21 
6JU H8  H8  H  0 1 N N N -6.306 -3.825 11.493 -5.842 0.704  -1.351 H8  6JU 22 
6JU H9  H9  H  0 1 N N N -3.671 -4.319 12.249 -7.474 -0.134 0.028  H9  6JU 23 
6JU C1  C11 C  0 1 N N N ?      ?      ?      0.850  2.217  1.587  C1  6JU 24 
6JU C2  C12 C  0 1 Y N N ?      ?      ?      1.867  2.851  0.672  C2  6JU 25 
6JU C3  C13 C  0 1 Y N N ?      ?      ?      1.633  4.106  0.143  C3  6JU 26 
6JU C14 C14 C  0 1 Y N N ?      ?      ?      2.566  4.687  -0.696 C14 6JU 27 
6JU C15 C15 C  0 1 Y N N ?      ?      ?      3.733  4.013  -1.005 C15 6JU 28 
6JU C16 C16 C  0 1 Y N N ?      ?      ?      3.967  2.758  -0.475 C16 6JU 29 
6JU C17 C17 C  0 1 Y N N ?      ?      ?      3.036  2.178  0.367  C17 6JU 30 
6JU H1  H1  H  0 1 N N N ?      ?      ?      0.317  2.996  2.131  H1  6JU 31 
6JU H10 H10 H  0 1 N N N ?      ?      ?      1.357  1.561  2.294  H10 6JU 32 
6JU H11 H11 H  0 1 N N N ?      ?      ?      0.722  4.633  0.385  H11 6JU 33 
6JU H12 H12 H  0 1 N N N ?      ?      ?      2.383  5.668  -1.110 H12 6JU 34 
6JU H13 H13 H  0 1 N N N ?      ?      ?      4.461  4.466  -1.661 H13 6JU 35 
6JU H14 H14 H  0 1 N N N ?      ?      ?      4.878  2.231  -0.717 H14 6JU 36 
6JU H15 H15 H  0 1 N N N ?      ?      ?      3.219  1.198  0.781  H15 6JU 37 
# 
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 
6JU BR  C8  SING N N 1  
6JU C8  C9  DOUB Y N 2  
6JU C8  C7  SING Y N 3  
6JU C9  C10 SING Y N 4  
6JU C7  C6  DOUB Y N 5  
6JU C10 C11 DOUB Y N 6  
6JU C6  C11 SING Y N 7  
6JU C6  C5  SING Y N 8  
6JU C11 N3  SING Y N 9  
6JU C5  C4  DOUB Y N 10 
6JU O14 N1  SING N N 11 
6JU N3  C4  SING Y N 12 
6JU N3  C12 SING N N 13 
6JU N1  C13 SING N N 14 
6JU C13 C12 SING N N 15 
6JU C13 O2  DOUB N N 16 
6JU C4  H2  SING N N 17 
6JU C7  H3  SING N N 18 
6JU C9  H4  SING N N 19 
6JU C10 H5  SING N N 20 
6JU C12 H6  SING N N 21 
6JU C12 H7  SING N N 22 
6JU N1  H8  SING N N 23 
6JU O14 H9  SING N N 24 
6JU C5  C1  SING N N 25 
6JU C1  C2  SING N N 26 
6JU C2  C3  SING Y N 27 
6JU C3  C14 DOUB Y N 28 
6JU C14 C15 SING Y N 29 
6JU C15 C16 DOUB Y N 30 
6JU C16 C17 SING Y N 31 
6JU C17 C2  DOUB Y N 32 
6JU C1  H1  SING N N 33 
6JU C1  H10 SING N N 34 
6JU C3  H11 SING N N 35 
6JU C14 H12 SING N N 36 
6JU C15 H13 SING N N 37 
6JU C16 H14 SING N N 38 
6JU C17 H15 SING N N 39 
# 
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 
6JU SMILES           ACDLabs              12.01 "c1(cn(c2c1cc(cc2)Br)CC(=O)NO)Cc3ccccc3"                                                                                  
6JU InChI            InChI                1.03  "InChI=1S/C17H15BrN2O2/c18-14-6-7-16-15(9-14)13(8-12-4-2-1-3-5-12)10-20(16)11-17(21)19-22/h1-7,9-10,22H,8,11H2,(H,19,21)" 
6JU InChIKey         InChI                1.03  UALZWYXMMCSOBJ-UHFFFAOYSA-N                                                                                               
6JU SMILES_CANONICAL CACTVS               3.385 "ONC(=O)Cn1cc(Cc2ccccc2)c3cc(Br)ccc13"                                                                                    
6JU SMILES           CACTVS               3.385 "ONC(=O)Cn1cc(Cc2ccccc2)c3cc(Br)ccc13"                                                                                    
6JU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)Cc2cn(c3c2cc(cc3)Br)CC(=O)NO"                                                                                  
6JU SMILES           "OpenEye OEToolkits" 2.0.4 "c1ccc(cc1)Cc2cn(c3c2cc(cc3)Br)CC(=O)NO"                                                                                  
# 
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 
6JU "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3-benzyl-5-bromo-1H-indol-1-yl)-N-hydroxyacetamide"              
6JU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "2-[5-bromanyl-3-(phenylmethyl)indol-1-yl]-~{N}-oxidanyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6JU "Create component" 2016-04-20 EBI  
6JU "Initial release"  2016-11-30 RCSB 
# 
