data_J5A
# 
_chem_comp.id                                    J5A 
_chem_comp.name                                  "N-[(4-bromothiophen-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                     2018-08-13 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                     J5A 
_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        5QIQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
J5A C  C1  C  0 1 N N N N N N 13.711 52.996 20.783 4.955  -1.200 -1.274 C  J5A 1  
J5A O  O1  O  0 1 N N N N N N 14.012 55.328 20.529 4.711  -0.530 0.976  O  J5A 2  
J5A C1 C2  C  0 1 N N N N N N 13.621 54.306 21.241 4.178  -0.647 -0.107 C1 J5A 3  
J5A C2 C3  C  0 1 N N N N N N 12.785 56.006 22.846 2.135  0.254  0.868  C2 J5A 4  
J5A C3 C4  C  0 1 Y N N N N N 12.538 56.101 24.336 0.731  0.581  0.428  C3 J5A 5  
J5A C4 C5  C  0 1 Y N N N N N 11.406 56.500 25.045 -0.303 -0.261 0.469  C4 J5A 6  
J5A C5 C6  C  0 1 Y N N N N N 11.773 56.452 26.383 -1.500 0.263  0.011  C5 J5A 7  
J5A C6 C7  C  0 1 Y N N N N N 13.040 55.996 26.677 -1.438 1.530  -0.401 C6 J5A 8  
J5A BR BR1 BR 0 0 N N N N N N 10.632 56.848 27.974 -3.102 -0.742 -0.027 BR J5A 9  
J5A S  S1  S  0 1 Y N N N N N 14.001 55.638 25.261 0.204  2.132  -0.212 S  J5A 10 
J5A N  N1  N  0 1 N N N N N N 13.092 54.654 22.433 2.890  -0.283 -0.266 N  J5A 11 
J5A H1 H1  H  0 1 N N N N N N 14.146 52.989 19.773 5.970  -1.436 -0.955 H1 J5A 12 
J5A H2 H2  H  0 1 N N N N N N 14.351 52.414 21.462 4.469  -2.105 -1.638 H2 J5A 13 
J5A H3 H3  H  0 1 N N N N N N 12.707 52.549 20.752 4.988  -0.458 -2.072 H3 J5A 14 
J5A H4 H4  H  0 1 N N N N N N 13.631 56.658 22.584 2.621  1.159  1.232  H4 J5A 15 
J5A H5 H5  H  0 1 N N N N N N 11.883 56.344 22.314 2.102  -0.487 1.667  H5 J5A 16 
J5A H6 H6  H  0 1 N N N N N N 10.447 56.786 24.639 -0.213 -1.275 0.831  H6 J5A 17 
J5A H7 H7  H  0 1 N N N N N N 13.404 55.872 27.686 -2.269 2.101  -0.789 H7 J5A 18 
J5A H8 H8  H  0 1 N N N N N N 12.897 53.919 23.082 2.463  -0.377 -1.132 H8 J5A 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 
J5A O  C1 DOUB N N 1  
J5A C  C1 SING N N 2  
J5A C1 N  SING N N 3  
J5A N  C2 SING N N 4  
J5A C2 C3 SING N N 5  
J5A C3 C4 DOUB Y N 6  
J5A C3 S  SING Y N 7  
J5A C4 C5 SING Y N 8  
J5A S  C6 SING Y N 9  
J5A C5 C6 DOUB Y N 10 
J5A C5 BR SING N N 11 
J5A C  H1 SING N N 12 
J5A C  H2 SING N N 13 
J5A C  H3 SING N N 14 
J5A C2 H4 SING N N 15 
J5A C2 H5 SING N N 16 
J5A C4 H6 SING N N 17 
J5A C6 H7 SING N N 18 
J5A N  H8 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 
J5A SMILES           ACDLabs              12.01 "CC(=O)NCc1cc(cs1)Br"                                                  
J5A InChI            InChI                1.03  "InChI=1S/C7H8BrNOS/c1-5(10)9-3-7-2-6(8)4-11-7/h2,4H,3H2,1H3,(H,9,10)" 
J5A InChIKey         InChI                1.03  GPLBTWBXJXXSBT-UHFFFAOYSA-N                                            
J5A SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCc1scc(Br)c1"                                                  
J5A SMILES           CACTVS               3.385 "CC(=O)NCc1scc(Br)c1"                                                  
J5A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCc1cc(cs1)Br"                                                  
J5A SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)NCc1cc(cs1)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 
J5A "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(4-bromothiophen-2-yl)methyl]acetamide"        
J5A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-bromanylthiophen-2-yl)methyl]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 
J5A "Create component" 2018-08-13 RCSB 
J5A "Initial release"  2019-12-18 RCSB 
J5A "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            J5A 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
