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 #