data_Q7Y # _chem_comp.id Q7Y _chem_comp.name "7-[(3-aminopropyl)amino]-1-sulfanylheptan-2-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H22 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-02 _chem_comp.pdbx_modified_date 2019-11-29 _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 218.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q7Y _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 6UIM _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 Q7Y C10 C1 C 0 1 N N N 63.461 109.693 275.772 -2.765 0.887 -0.016 C10 Q7Y 1 Q7Y C11 C2 C 0 1 N N N 62.274 109.877 274.862 -4.039 0.081 -0.001 C11 Q7Y 2 Q7Y C13 C3 C 0 1 N N N 60.930 110.081 275.493 -5.373 0.780 -0.018 C13 Q7Y 3 Q7Y C02 C4 C 0 1 N N N 70.220 107.061 271.157 7.132 0.281 0.014 C02 Q7Y 4 Q7Y C03 C5 C 0 1 N N N 70.707 107.686 272.482 5.818 -0.502 0.028 C03 Q7Y 5 Q7Y C04 C6 C 0 1 N N N 69.702 107.401 273.619 4.641 0.475 0.005 C04 Q7Y 6 Q7Y C06 C7 C 0 1 N N N 68.100 108.576 275.159 2.225 0.631 -0.002 C06 Q7Y 7 Q7Y C07 C8 C 0 1 N N N 67.322 109.910 275.201 0.932 -0.187 0.013 C07 Q7Y 8 Q7Y C08 C9 C 0 1 N N N 65.997 109.786 275.963 -0.270 0.759 -0.009 C08 Q7Y 9 Q7Y C09 C10 C 0 1 N N N 64.779 109.935 275.048 -1.563 -0.059 0.006 C09 Q7Y 10 Q7Y N01 N1 N 0 1 N N N 70.959 107.639 270.031 8.262 -0.657 0.035 N01 Q7Y 11 Q7Y N05 N2 N 0 1 N N N 69.233 108.679 274.212 3.380 -0.277 0.019 N05 Q7Y 12 Q7Y O12 O1 O 0 1 N N N 62.399 109.866 273.646 -3.990 -1.126 0.024 O12 Q7Y 13 Q7Y S14 S1 S 0 1 N N N 59.694 109.217 274.529 -6.703 -0.454 0.005 S14 Q7Y 14 Q7Y H1 H1 H 0 1 N N N 63.380 110.402 276.609 -2.732 1.496 -0.919 H1 Q7Y 15 Q7Y H2 H2 H 0 1 N N N 63.454 108.664 276.161 -2.735 1.533 0.861 H2 Q7Y 16 Q7Y H3 H3 H 0 1 N N N 60.694 111.155 275.518 -5.458 1.422 0.858 H3 Q7Y 17 Q7Y H4 H4 H 0 1 N N N 60.941 109.684 276.519 -5.455 1.385 -0.921 H4 Q7Y 18 Q7Y H5 H5 H 0 1 N N N 69.146 107.264 271.031 7.183 0.890 -0.889 H5 Q7Y 19 Q7Y H6 H6 H 0 1 N N N 70.387 105.974 271.183 7.180 0.927 0.890 H6 Q7Y 20 Q7Y H7 H7 H 0 1 N N N 71.684 107.256 272.747 5.771 -1.148 -0.849 H7 Q7Y 21 Q7Y H8 H8 H 0 1 N N N 70.808 108.774 272.353 5.768 -1.111 0.930 H8 Q7Y 22 Q7Y H9 H9 H 0 1 N N N 68.841 106.849 273.215 4.689 1.121 0.882 H9 Q7Y 23 Q7Y H10 H10 H 0 1 N N N 70.193 106.797 274.396 4.692 1.084 -0.898 H10 Q7Y 24 Q7Y H11 H11 H 0 1 N N N 67.425 107.771 274.833 2.259 1.241 -0.905 H11 Q7Y 25 Q7Y H12 H12 H 0 1 N N N 68.485 108.347 276.164 2.256 1.278 0.874 H12 Q7Y 26 Q7Y H13 H13 H 0 1 N N N 67.946 110.668 275.697 0.902 -0.834 -0.864 H13 Q7Y 27 Q7Y H14 H14 H 0 1 N N N 67.109 110.228 274.170 0.899 -0.797 0.916 H14 Q7Y 28 Q7Y H15 H15 H 0 1 N N N 65.958 110.571 276.733 -0.240 1.406 0.868 H15 Q7Y 29 Q7Y H16 H16 H 0 1 N N N 65.958 108.798 276.444 -0.236 1.369 -0.912 H16 Q7Y 30 Q7Y H17 H17 H 0 1 N N N 64.866 109.209 274.226 -1.597 -0.669 0.909 H17 Q7Y 31 Q7Y H18 H18 H 0 1 N N N 64.771 110.955 274.637 -1.594 -0.706 -0.871 H18 Q7Y 32 Q7Y H19 H19 H 0 1 N N N 70.639 107.230 269.176 8.205 -1.309 -0.733 H19 Q7Y 33 Q7Y H20 H20 H 0 1 N N N 70.807 108.627 270.005 9.142 -0.164 0.026 H20 Q7Y 34 Q7Y H22 H22 H 0 1 N N N 70.003 109.091 274.699 3.340 -0.930 -0.749 H22 Q7Y 35 Q7Y H24 H24 H 0 1 N N N 60.327 108.993 273.416 -7.816 0.301 -0.012 H24 Q7Y 36 # # 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 Q7Y N01 C02 SING N N 1 Q7Y C02 C03 SING N N 2 Q7Y C03 C04 SING N N 3 Q7Y C04 N05 SING N N 4 Q7Y O12 C11 DOUB N N 5 Q7Y N05 C06 SING N N 6 Q7Y S14 C13 SING N N 7 Q7Y C11 C13 SING N N 8 Q7Y C11 C10 SING N N 9 Q7Y C09 C10 SING N N 10 Q7Y C09 C08 SING N N 11 Q7Y C06 C07 SING N N 12 Q7Y C07 C08 SING N N 13 Q7Y C10 H1 SING N N 14 Q7Y C10 H2 SING N N 15 Q7Y C13 H3 SING N N 16 Q7Y C13 H4 SING N N 17 Q7Y C02 H5 SING N N 18 Q7Y C02 H6 SING N N 19 Q7Y C03 H7 SING N N 20 Q7Y C03 H8 SING N N 21 Q7Y C04 H9 SING N N 22 Q7Y C04 H10 SING N N 23 Q7Y C06 H11 SING N N 24 Q7Y C06 H12 SING N N 25 Q7Y C07 H13 SING N N 26 Q7Y C07 H14 SING N N 27 Q7Y C08 H15 SING N N 28 Q7Y C08 H16 SING N N 29 Q7Y C09 H17 SING N N 30 Q7Y C09 H18 SING N N 31 Q7Y N01 H19 SING N N 32 Q7Y N01 H20 SING N N 33 Q7Y N05 H22 SING N N 34 Q7Y S14 H24 SING N N 35 # # 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 Q7Y SMILES ACDLabs 12.01 "C(C(CS)=O)CCCCNCCCN" Q7Y InChI InChI 1.03 "InChI=1S/C10H22N2OS/c11-6-4-8-12-7-3-1-2-5-10(13)9-14/h12,14H,1-9,11H2" Q7Y InChIKey InChI 1.03 OOZNPNMKAJIVIZ-UHFFFAOYSA-N Q7Y SMILES_CANONICAL CACTVS 3.385 "NCCCNCCCCCC(=O)CS" Q7Y SMILES CACTVS 3.385 "NCCCNCCCCCC(=O)CS" Q7Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C(CCC(=O)CS)CCNCCCN" Q7Y SMILES "OpenEye OEToolkits" 2.0.7 "C(CCC(=O)CS)CCNCCCN" # # 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 Q7Y "SYSTEMATIC NAME" ACDLabs 12.01 "7-[(3-aminopropyl)amino]-1-sulfanylheptan-2-one" Q7Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "7-(3-azanylpropylamino)-1-sulfanyl-heptan-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q7Y "Create component" 2019-10-02 RCSB Q7Y "Initial release" 2019-12-04 RCSB ##