data_L9U
# 
_chem_comp.id                                    L9U 
_chem_comp.name                                  "2-bromo-N-[(thiophen-2-yl)methyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 Br N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-01 
_chem_comp.pdbx_modified_date                    2022-12-02 
_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                        234.114 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L9U 
_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        7U4I 
_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 
L9U C7  C1  C  0 1 Y N N -14.492 -34.232 10.628 5.080  0.157  0.595  C7  L9U 1  
L9U C6  C2  C  0 1 Y N N -14.202 -34.886 9.418  4.718  -1.123 0.494  C6  L9U 2  
L9U S1  S1  S  0 1 Y N N -15.474 -35.273 11.529 3.783  1.185  0.002  S1  L9U 3  
L9U C4  C3  C  0 1 Y N N -15.561 -36.553 10.425 2.796  -0.223 -0.369 C4  L9U 4  
L9U C3  C4  C  0 1 N N N -16.305 -37.871 10.612 1.412  -0.182 -0.964 C3  L9U 5  
L9U C2  C5  C  0 1 N N N -18.597 -37.275 11.491 -0.894 -0.078 -0.184 C2  L9U 6  
L9U C1  C6  C  0 1 N N N -20.121 -37.221 11.303 -1.915 -0.016 0.923  C1  L9U 7  
L9U C5  C7  C  0 1 Y N N -14.794 -36.184 9.307  3.456  -1.332 -0.034 C5  L9U 8  
L9U N1  N1  N  0 1 N N N -17.743 -37.776 10.429 0.420  -0.122 0.112  N1  L9U 9  
L9U O1  O1  O  0 1 N N N -18.102 -36.921 12.510 -1.255 -0.087 -1.342 O1  L9U 10 
L9U H1  H1  H  0 1 N N N -14.152 -33.251 10.926 6.023  0.508  0.987  H1  L9U 11 
L9U H2  H2  H  0 1 N N N -13.589 -34.449 8.644  5.362  -1.935 0.800  H2  L9U 12 
L9U H3  H3  H  0 1 N N N -15.912 -38.595 9.883  1.315  0.701  -1.597 H3  L9U 13 
L9U H4  H4  H  0 1 N N N -16.111 -38.235 11.632 1.246  -1.078 -1.562 H4  L9U 14 
L9U H5  H5  H  0 1 N N N -20.413 -38.049 10.641 -1.818 -0.899 1.556  H5  L9U 15 
L9U H6  H6  H  0 1 N N N -20.591 -37.356 12.288 -1.750 0.880  1.520  H6  L9U 16 
L9U H8  H8  H  0 1 N N N -14.663 -36.821 8.444  3.040  -2.320 -0.171 H8  L9U 17 
L9U H9  H9  H  0 1 N N N -18.150 -38.059 9.561  0.708  -0.115 1.038  H9  L9U 18 
L9U BR1 BR1 BR 0 0 N Y N -20.754 -35.668 10.581 -3.721 0.037  0.147  BR1 L9U 19 
# 
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 
L9U C5 C6  SING Y N 1  
L9U C5 C4  DOUB Y N 2  
L9U C6 C7  DOUB Y N 3  
L9U C4 C3  SING N N 4  
L9U C4 S1  SING Y N 5  
L9U N1 C3  SING N N 6  
L9U N1 C2  SING N N 7  
L9U C7 S1  SING Y N 8  
L9U C1 C2  SING N N 9  
L9U C2 O1  DOUB N N 10 
L9U C7 H1  SING N N 11 
L9U C6 H2  SING N N 12 
L9U C3 H3  SING N N 13 
L9U C3 H4  SING N N 14 
L9U C1 H5  SING N N 15 
L9U C1 H6  SING N N 16 
L9U C5 H8  SING N N 17 
L9U N1 H9  SING N N 18 
L9U C1 BR1 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 
L9U SMILES           ACDLabs              12.01 "O=C(NCc1cccs1)CBr"                                                  
L9U InChI            InChI                1.03  "InChI=1S/C7H8BrNOS/c8-4-7(10)9-5-6-2-1-3-11-6/h1-3H,4-5H2,(H,9,10)" 
L9U InChIKey         InChI                1.03  XFGFQNGEXUDOOD-UHFFFAOYSA-N                                          
L9U SMILES_CANONICAL CACTVS               3.385 "BrCC(=O)NCc1sccc1"                                                  
L9U SMILES           CACTVS               3.385 "BrCC(=O)NCc1sccc1"                                                  
L9U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)CNC(=O)CBr"                                                
L9U SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(sc1)CNC(=O)CBr"                                                
# 
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 
L9U "SYSTEMATIC NAME" ACDLabs              12.01 "2-bromo-N-[(thiophen-2-yl)methyl]acetamide"      
L9U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-bromanyl-~{N}-(thiophen-2-ylmethyl)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 
L9U "Create component" 2022-03-01 RCSB 
L9U "Initial release"  2022-12-07 RCSB 
# 
