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  
##
