data_ISK
# 
_chem_comp.id                                    ISK 
_chem_comp.name                                  "2-acetamido-N-(3-bromanylprop-2-ynyl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 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                     2022-04-11 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        233.063 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ISK 
_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        7ZFY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
ISK C4  C1  C  0 1 N N N -13.873 -6.370 1.023  1.914  -0.655 -0.001 C4  ISK 1  
ISK C5  C2  C  0 1 N N N -13.521 -7.593 3.149  -0.403 -1.409 -0.002 C5  ISK 2  
ISK C6  C3  C  0 1 N N N -14.499 -7.947 4.407  -1.749 -0.813 -0.001 C6  ISK 3  
ISK C7  C4  C  0 1 N N N -15.509 -7.850 5.468  -2.823 -0.337 -0.001 C7  ISK 4  
ISK N1  N1  N  0 1 N N N -14.298 -4.173 -0.269 4.288  -0.153 -0.001 N1  ISK 5  
ISK N2  N2  N  0 1 N N N -14.268 -6.682 2.268  0.603  -0.344 -0.001 N2  ISK 6  
ISK C3  C5  C  0 1 N N N -14.786 -5.437 0.232  2.949  0.440  -0.000 C3  ISK 7  
ISK C1  C6  C  0 1 N N N -13.380 -3.382 -2.351 6.755  0.031  -0.001 C1  ISK 8  
ISK C2  C7  C  0 1 N N N -14.562 -3.682 -1.486 5.377  0.641  -0.000 C2  ISK 9  
ISK O1  O1  O  0 1 N N N -15.699 -3.448 -1.913 5.248  1.847  0.001  O1  ISK 10 
ISK O2  O2  O  0 1 N N N -12.836 -6.822 0.535  2.261  -1.817 0.003  O2  ISK 11 
ISK BR1 BR1 BR 0 0 N N N -17.177 -6.888 6.465  -4.560 0.433  0.000  BR1 ISK 12 
ISK H1  H1  H  0 1 N N N -13.257 -8.512 2.606  -0.279 -2.026 0.888  H1  ISK 13 
ISK H2  H2  H  0 1 N N N -12.604 -7.103 3.509  -0.279 -2.025 -0.892 H2  ISK 14 
ISK H7  H7  H  0 1 N N N -13.721 -3.625 0.337  4.391  -1.117 -0.002 H7  ISK 15 
ISK H8  H8  H  0 1 N N N -15.113 -6.274 2.614  0.325  0.586  0.000  H8  ISK 16 
ISK H9  H9  H  0 1 N N N -15.641 -5.207 0.885  2.825  1.058  -0.890 H9  ISK 17 
ISK H10 H10 H  0 1 N N N -15.135 -6.007 -0.642 2.825  1.057  0.890  H10 ISK 18 
ISK H11 H11 H  0 1 N N N -13.723 -2.967 -3.310 6.879  -0.585 -0.891 H11 ISK 19 
ISK H12 H12 H  0 1 N N N -12.732 -2.651 -1.846 7.503  0.823  -0.000 H12 ISK 20 
ISK H13 H13 H  0 1 N N N -12.815 -4.308 -2.533 6.879  -0.587 0.889  H13 ISK 21 
# 
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 
ISK C1 C2  SING N N 1  
ISK O1 C2  DOUB N N 2  
ISK C2 N1  SING N N 3  
ISK N1 C3  SING N N 4  
ISK C3 C4  SING N N 5  
ISK O2 C4  DOUB N N 6  
ISK C4 N2  SING N N 7  
ISK N2 C5  SING N N 8  
ISK C5 C6  SING N N 9  
ISK C6 C7  TRIP N N 10 
ISK C7 BR1 SING N N 11 
ISK C5 H1  SING N N 12 
ISK C5 H2  SING N N 13 
ISK N1 H7  SING N N 14 
ISK N2 H8  SING N N 15 
ISK C3 H9  SING N N 16 
ISK C3 H10 SING N N 17 
ISK C1 H11 SING N N 18 
ISK C1 H12 SING N N 19 
ISK C1 H13 SING N N 20 
# 
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 
ISK InChI            InChI                1.06  "InChI=1S/C7H9BrN2O2/c1-6(11)10-5-7(12)9-4-2-3-8/h4-5H2,1H3,(H,9,12)(H,10,11)" 
ISK InChIKey         InChI                1.06  VNYCHSVZFAMMQB-UHFFFAOYSA-N                                                    
ISK SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCC(=O)NCC#CBr"                                                         
ISK SMILES           CACTVS               3.385 "CC(=O)NCC(=O)NCC#CBr"                                                         
ISK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC(=O)NCC#CBr"                                                         
ISK SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCC(=O)NCC#CBr"                                                         
# 
_pdbx_chem_comp_identifier.comp_id           ISK 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-acetamido-~{N}-(3-bromanylprop-2-ynyl)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 
ISK "Create component"  2022-04-11 PDBE 
ISK "Modify descriptor" 2022-08-22 RCSB 
ISK "Initial release"   2022-11-23 RCSB 
# 
