data_AKS
# 
_chem_comp.id                                    AKS 
_chem_comp.name                                  "N-(hex-5-yn-1-yl)hexanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H21 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-19 
_chem_comp.pdbx_modified_date                    2017-07-21 
_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                        195.301 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AKS 
_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        5V62 
_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 
AKS C1  C1  C 0 1 N N N 13.681 22.662 10.895 5.917  -0.472 0.000  C1  AKS 1  
AKS C2  C2  C 0 1 N N N 14.098 23.443 12.111 4.722  0.484  -0.000 C2  AKS 2  
AKS C3  C3  C 0 1 N N N 15.358 24.215 11.741 3.423  -0.324 0.000  C3  AKS 3  
AKS C4  C4  C 0 1 N N N 16.664 23.476 11.970 2.228  0.631  -0.000 C4  AKS 4  
AKS C5  C5  C 0 1 N N N 17.850 24.300 11.433 0.948  -0.165 0.000  C5  AKS 5  
AKS C6  C6  C 0 1 N Y N 12.397 22.029 11.121 7.216  0.336  -0.000 C6  AKS 6  
AKS H1  H1  H 0 1 N N N 13.604 23.343 10.035 5.880  -1.100 0.890  H1  AKS 7  
AKS H2  H2  H 0 1 N N N 14.435 21.889 10.684 5.880  -1.100 -0.890 H2  AKS 8  
AKS H3  H3  H 0 1 N N N 13.300 24.142 12.402 4.759  1.112  0.890  H3  AKS 9  
AKS H4  H4  H 0 1 N N N 14.307 22.758 12.945 4.759  1.112  -0.890 H4  AKS 10 
AKS H5  H5  H 0 1 N N N 15.380 25.137 12.341 3.385  -0.953 -0.890 H5  AKS 11 
AKS H6  H6  H 0 1 N N N 15.297 24.473 10.674 3.385  -0.953 0.890  H6  AKS 12 
AKS H7  H7  H 0 1 N N N 16.629 22.508 11.448 2.265  1.259  0.890  H7  AKS 13 
AKS H8  H8  H 0 1 N N N 16.800 23.306 13.048 2.265  1.259  -0.890 H8  AKS 14 
AKS H12 H12 H 0 1 N N N 12.104 21.462 10.225 8.067  -0.345 0.000  H12 AKS 15 
AKS O1  O1  O 0 1 N N N ?      ?      ?      0.988  -1.377 0.000  O1  AKS 16 
AKS N1  N1  N 0 1 N N N ?      ?      ?      -0.241 0.470  -0.000 N1  AKS 17 
AKS C7  C7  C 0 1 N N N ?      ?      ?      -1.485 -0.303 0.000  C7  AKS 18 
AKS C8  C8  C 0 1 N N N ?      ?      ?      -2.680 0.652  -0.000 C8  AKS 19 
AKS C9  C9  C 0 1 N N N ?      ?      ?      -3.979 -0.156 0.000  C9  AKS 20 
AKS C10 C10 C 0 1 N N N ?      ?      ?      -5.174 0.800  -0.000 C10 AKS 21 
AKS C11 C11 C 0 1 N N N ?      ?      ?      -6.424 0.023  0.000  C11 AKS 22 
AKS C12 C12 C 0 1 N N N ?      ?      ?      -7.421 -0.598 0.000  C12 AKS 23 
AKS H9  H9  H 0 1 N N N 12.471 21.345 11.979 7.253  0.964  -0.890 H9  AKS 24 
AKS H10 H10 H 0 1 N N N 11.640 22.799 11.330 7.253  0.964  0.890  H10 AKS 25 
AKS H11 H11 H 0 1 N N N ?      ?      ?      -0.272 1.440  -0.000 H11 AKS 26 
AKS H13 H13 H 0 1 N N N ?      ?      ?      -1.522 -0.931 -0.890 H13 AKS 27 
AKS H14 H14 H 0 1 N N N ?      ?      ?      -1.522 -0.931 0.890  H14 AKS 28 
AKS H15 H15 H 0 1 N N N ?      ?      ?      -2.642 1.281  0.890  H15 AKS 29 
AKS H16 H16 H 0 1 N N N ?      ?      ?      -2.642 1.281  -0.890 H16 AKS 30 
AKS H17 H17 H 0 1 N N N ?      ?      ?      -4.016 -0.784 -0.890 H17 AKS 31 
AKS H18 H18 H 0 1 N N N ?      ?      ?      -4.016 -0.784 0.890  H18 AKS 32 
AKS H19 H19 H 0 1 N N N ?      ?      ?      -5.136 1.428  0.890  H19 AKS 33 
AKS H20 H20 H 0 1 N N N ?      ?      ?      -5.136 1.428  -0.890 H20 AKS 34 
AKS H22 H22 H 0 1 N N N ?      ?      ?      -8.312 -1.152 0.000  H22 AKS 35 
# 
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 
AKS C1  C2  SING N N 1  
AKS C5  C4  SING N N 2  
AKS C3  C4  SING N N 3  
AKS C3  C2  SING N N 4  
AKS C1  C6  SING N N 5  
AKS C1  H1  SING N N 6  
AKS C1  H2  SING N N 7  
AKS C2  H3  SING N N 8  
AKS C2  H4  SING N N 9  
AKS C3  H5  SING N N 10 
AKS C3  H6  SING N N 11 
AKS C4  H7  SING N N 12 
AKS C4  H8  SING N N 13 
AKS C6  H12 SING N N 14 
AKS C5  O1  DOUB N N 15 
AKS C5  N1  SING N N 16 
AKS N1  C7  SING N N 17 
AKS C7  C8  SING N N 18 
AKS C8  C9  SING N N 19 
AKS C9  C10 SING N N 20 
AKS C10 C11 SING N N 21 
AKS C11 C12 TRIP N N 22 
AKS C6  H9  SING N N 23 
AKS C6  H10 SING N N 24 
AKS N1  H11 SING N N 25 
AKS C7  H13 SING N N 26 
AKS C7  H14 SING N N 27 
AKS C8  H15 SING N N 28 
AKS C8  H16 SING N N 29 
AKS C9  H17 SING N N 30 
AKS C9  H18 SING N N 31 
AKS C10 H19 SING N N 32 
AKS C10 H20 SING N N 33 
AKS C12 H22 SING N N 34 
# 
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 
AKS SMILES           ACDLabs              12.01 "C(CCCC(=O)NCCCCC#C)C"                                                         
AKS InChI            InChI                1.03  "InChI=1S/C12H21NO/c1-3-5-7-9-11-13-12(14)10-8-6-4-2/h1H,4-11H2,2H3,(H,13,14)" 
AKS InChIKey         InChI                1.03  CJZDJNGNVAVPMZ-UHFFFAOYSA-N                                                    
AKS SMILES_CANONICAL CACTVS               3.385 "CCCCCC(=O)NCCCCC#C"                                                           
AKS SMILES           CACTVS               3.385 "CCCCCC(=O)NCCCCC#C"                                                           
AKS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCC(=O)NCCCCC#C"                                                           
AKS SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCC(=O)NCCCCC#C"                                                           
# 
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 
AKS "SYSTEMATIC NAME" ACDLabs              12.01 "N-(hex-5-yn-1-yl)hexanamide" 
AKS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-hex-5-ynylhexanamide"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
AKS "Create component" 2017-07-19 RCSB 
AKS "Modify formula"   2017-07-19 RCSB 
AKS "Initial release"  2017-07-26 RCSB 
# 
