data_HQX
# 
_chem_comp.id                                    HQX 
_chem_comp.name                                  "(2~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 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                     2022-02-07 
_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                        289.169 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HQX 
_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        7R05 
_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 
HQX C4  C1  C  0 1 N N N -28.602 44.484 13.778 1.308  2.056  -0.423 C4  HQX 1  
HQX C5  C2  C  0 1 N N S -27.367 44.192 11.571 2.342  0.132  0.789  C5  HQX 2  
HQX C6  C3  C  0 1 N N N -24.954 43.914 11.003 4.278  -1.136 0.029  C6  HQX 3  
HQX C11 C4  C  0 1 N N N -29.420 47.043 7.050  -3.376 -0.467 -0.132 C11 HQX 4  
HQX C7  C5  C  0 1 N N N -23.933 44.227 9.949  5.565  -1.874 0.296  C7  HQX 5  
HQX C8  C6  C  0 1 N N N -28.622 44.178 10.694 1.350  -0.805 0.149  C8  HQX 6  
HQX C9  C7  C  0 1 N N N -29.927 45.435 9.118  -0.930 -1.428 -0.440 C9  HQX 7  
HQX C10 C8  C  0 1 N N N -29.779 46.322 7.961  -2.291 -0.893 -0.269 C10 HQX 8  
HQX N1  N1  N  0 1 N N N -26.138 44.543 10.857 3.593  -0.585 1.050  N1  HQX 9  
HQX N2  N2  N  0 1 N N N -28.644 44.927 9.591  0.034  -0.517 0.182  N2  HQX 10 
HQX C3  C9  C  0 1 N N S -27.657 45.127 12.765 2.614  1.308  -0.151 C3  HQX 11 
HQX C1  C10 C  0 1 N N N -25.734 46.761 12.657 3.988  3.367  -0.490 C1  HQX 12 
HQX C2  C11 C  0 1 N N N -26.363 45.626 13.407 3.621  2.259  0.499  C2  HQX 13 
HQX O1  O1  O  0 1 N N N -24.689 43.161 11.955 3.859  -1.039 -1.105 O1  HQX 14 
HQX O2  O2  O  0 1 N N N -29.620 43.567 11.072 1.737  -1.817 -0.396 O2  HQX 15 
HQX BR1 BR1 BR 0 0 N N N -28.311 48.021 5.772  -5.133 0.223  0.089  BR1 HQX 16 
HQX H7  H1  H  0 1 N N N -28.780 45.183 14.609 0.590  1.379  -0.886 H7  HQX 17 
HQX H8  H2  H  0 1 N N N -29.558 44.246 13.288 0.901  2.430  0.517  H8  HQX 18 
HQX H9  H3  H  0 1 N N N -28.149 43.560 14.167 1.501  2.894  -1.093 H9  HQX 19 
HQX H10 H4  H  0 1 N N N -27.245 43.178 11.979 1.935  0.505  1.729  H10 HQX 20 
HQX H12 H5  H  0 1 N N N -22.995 43.700 10.178 5.972  -2.247 -0.644 H12 HQX 21 
HQX H13 H6  H  0 1 N N N -24.307 43.900 8.968  6.283  -1.196 0.759  H13 HQX 22 
HQX H14 H7  H  0 1 N N N -23.748 45.311 9.928  5.372  -2.711 0.966  H14 HQX 23 
HQX H17 H8  H  0 1 N N N -30.409 45.994 9.934  -0.863 -2.408 0.033  H17 HQX 24 
HQX H16 H9  H  0 1 N N N -30.562 44.583 8.832  -0.708 -1.522 -1.503 H16 HQX 25 
HQX H11 H10 H  0 1 N N N -26.180 45.307 10.213 3.928  -0.662 1.957  H11 HQX 26 
HQX H15 H11 H  0 1 N N N -27.799 45.136 9.099  -0.275 0.292  0.618  H15 HQX 27 
HQX H6  H12 H  0 1 N N N -28.174 46.009 12.359 3.021  0.934  -1.091 H6  HQX 28 
HQX H1  H13 H  0 1 N N N -24.811 47.072 13.168 4.429  2.925  -1.384 H1  HQX 29 
HQX H2  H14 H  0 1 N N N -25.495 46.436 11.634 3.090  3.921  -0.765 H2  HQX 30 
HQX H3  H15 H  0 1 N N N -26.435 47.608 12.618 4.705  4.044  -0.027 H3  HQX 31 
HQX H4  H16 H  0 1 N N N -25.647 44.792 13.445 3.179  2.700  1.392  H4  HQX 32 
HQX H5  H17 H  0 1 N N N -26.587 45.964 14.430 4.519  1.705  0.773  H5  HQX 33 
# 
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 
HQX BR1 C11 SING N N 1  
HQX C11 C10 TRIP N N 2  
HQX C10 C9  SING N N 3  
HQX C9  N2  SING N N 4  
HQX N2  C8  SING N N 5  
HQX C7  C6  SING N N 6  
HQX C8  O2  DOUB N N 7  
HQX C8  C5  SING N N 8  
HQX N1  C6  SING N N 9  
HQX N1  C5  SING N N 10 
HQX C6  O1  DOUB N N 11 
HQX C5  C3  SING N N 12 
HQX C1  C2  SING N N 13 
HQX C3  C2  SING N N 14 
HQX C3  C4  SING N N 15 
HQX C4  H7  SING N N 16 
HQX C4  H8  SING N N 17 
HQX C4  H9  SING N N 18 
HQX C5  H10 SING N N 19 
HQX C7  H12 SING N N 20 
HQX C7  H13 SING N N 21 
HQX C7  H14 SING N N 22 
HQX C9  H17 SING N N 23 
HQX C9  H16 SING N N 24 
HQX N1  H11 SING N N 25 
HQX N2  H15 SING N N 26 
HQX C3  H6  SING N N 27 
HQX C1  H1  SING N N 28 
HQX C1  H2  SING N N 29 
HQX C1  H3  SING N N 30 
HQX C2  H4  SING N N 31 
HQX C2  H5  SING N N 32 
# 
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 
HQX InChI            InChI                1.06  "InChI=1S/C11H17BrN2O2/c1-4-8(2)10(14-9(3)15)11(16)13-7-5-6-12/h8,10H,4,7H2,1-3H3,(H,13,16)(H,14,15)/t8-,10-/m0/s1" 
HQX InChIKey         InChI                1.06  RXUWJGHXIHPACB-WPRPVWTQSA-N                                                                                         
HQX SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC#CBr"                                                                              
HQX SMILES           CACTVS               3.385 "CC[CH](C)[CH](NC(C)=O)C(=O)NCC#CBr"                                                                                
HQX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](C)[C@@H](C(=O)NCC#CBr)NC(=O)C"                                                                             
HQX SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(C)C(C(=O)NCC#CBr)NC(=O)C"                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           HQX 
_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~{S},3~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)-3-methyl-pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
HQX "Create component"  2022-02-07 PDBE 
HQX "Modify descriptor" 2022-08-22 RCSB 
HQX "Initial release"   2022-11-23 RCSB 
# 
