data_RUY
#

_chem_comp.id                                   RUY
_chem_comp.name                                 "4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H12 N4 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-02-25
_chem_comp.pdbx_modified_date                   2020-03-27
_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                       168.196
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RUY
_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       5R4J
_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
RUY  N1   N1   N  0  1  N  N  N   -7.823  6.340  -10.598   0.553   0.061   0.323  N1   RUY   1  
RUY  N3   N2   N  0  1  Y  N  N   -7.256  7.887   -8.885  -1.349   1.437  -0.171  N3   RUY   2  
RUY  C4   C1   C  0  1  N  N  N   -6.503  5.696  -10.615   1.321   1.306   0.194  C4   RUY   3  
RUY  C5   C2   C  0  1  N  N  N   -6.537  4.385  -11.377   2.781   1.049   0.577  C5   RUY   4  
RUY  C6   C3   C  0  1  Y  N  N   -8.139  7.279   -9.629  -0.802   0.287   0.109  C6   RUY   5  
RUY  C7   C4   C  0  1  Y  N  N   -9.445  7.751   -9.246  -1.861  -0.728   0.159  C7   RUY   6  
RUY  C1   C5   C  0  1  N  N  N   -6.919  4.602  -12.832   3.362  -0.029  -0.342  C1   RUY   7  
RUY  C2   C6   C  0  1  N  N  N   -7.984  5.678  -12.966   2.516  -1.299  -0.225  C2   RUY   8  
RUY  C3   C7   C  0  1  N  N  N   -8.732  5.897  -11.664   1.064  -0.974  -0.585  C3   RUY   9  
RUY  N2   N3   N  0  1  Y  N  N   -9.314  8.628   -8.290  -2.999  -0.144  -0.093  N2   RUY  10  
RUY  N4   N4   N  0  1  N  N  N  -10.652  7.385   -9.761  -1.681  -2.080   0.428  N4   RUY  11  
RUY  O1   O1   O  0  1  Y  N  N   -7.962  8.735   -8.043  -2.744   1.232  -0.312  O1   RUY  12  
RUY  H1   H1   H  0  1  N  N  N   -6.187  5.500   -9.580   1.273   1.658  -0.836  H1   RUY  13  
RUY  H2   H2   H  0  1  N  N  N   -5.781  6.372  -11.097   0.900   2.063   0.856  H2   RUY  14  
RUY  H3   H3   H  0  1  N  N  N   -7.275  3.717  -10.909   3.354   1.969   0.467  H3   RUY  15  
RUY  H4   H4   H  0  1  N  N  N   -5.541  3.919  -11.333   2.831   0.711   1.613  H4   RUY  16  
RUY  H5   H5   H  0  1  N  N  N   -7.307  3.659  -13.245   3.348   0.325  -1.372  H5   RUY  17  
RUY  H6   H6   H  0  1  N  N  N   -6.026  4.909  -13.396   4.389  -0.246  -0.045  H6   RUY  18  
RUY  H7   H7   H  0  1  N  N  N   -7.502  6.621  -13.262   2.899  -2.057  -0.909  H7   RUY  19  
RUY  H8   H8   H  0  1  N  N  N   -8.702  5.374  -13.742   2.562  -1.675   0.798  H8   RUY  20  
RUY  H9   H9   H  0  1  N  N  N   -9.505  6.664  -11.819   0.456  -1.874  -0.489  H9   RUY  21  
RUY  H10  H10  H  0  1  N  N  N   -9.208  4.953  -11.360   1.017  -0.612  -1.612  H10  RUY  22  
RUY  H11  H11  H  0  1  N  N  N  -11.380  7.887   -9.294  -0.791  -2.425   0.605  H11  RUY  23  
RUY  H12  H12  H  0  1  N  N  N  -10.675  7.596  -10.738  -2.444  -2.678   0.440  H12  RUY  24  
#   #
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
RUY  C2  C1   SING  N  N   1  
RUY  C2  C3   SING  N  N   2  
RUY  C1  C5   SING  N  N   3  
RUY  C3  N1   SING  N  N   4  
RUY  C5  C4   SING  N  N   5  
RUY  C4  N1   SING  N  N   6  
RUY  N1  C6   SING  N  N   7  
RUY  N4  C7   SING  N  N   8  
RUY  C6  C7   SING  Y  N   9  
RUY  C6  N3   DOUB  Y  N  10  
RUY  C7  N2   DOUB  Y  N  11  
RUY  N3  O1   SING  Y  N  12  
RUY  N2  O1   SING  Y  N  13  
RUY  C4  H1   SING  N  N  14  
RUY  C4  H2   SING  N  N  15  
RUY  C5  H3   SING  N  N  16  
RUY  C5  H4   SING  N  N  17  
RUY  C1  H5   SING  N  N  18  
RUY  C1  H6   SING  N  N  19  
RUY  C2  H7   SING  N  N  20  
RUY  C2  H8   SING  N  N  21  
RUY  C3  H9   SING  N  N  22  
RUY  C3  H10  SING  N  N  23  
RUY  N4  H11  SING  N  N  24  
RUY  N4  H12  SING  N  N  25  
#   #
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
RUY  SMILES            ACDLabs               12.01  "N2(c1nonc1N)CCCCC2"  
RUY  InChI             InChI                 1.03   "InChI=1S/C7H12N4O/c8-6-7(10-12-9-6)11-4-2-1-3-5-11/h1-5H2,(H2,8,9)"  
RUY  InChIKey          InChI                 1.03   RVSIGDHRHURXCQ-UHFFFAOYSA-N  
RUY  SMILES_CANONICAL  CACTVS                3.385  Nc1nonc1N2CCCCC2  
RUY  SMILES            CACTVS                3.385  Nc1nonc1N2CCCCC2  
RUY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C1CCN(CC1)c2c(non2)N"  
RUY  SMILES            "OpenEye OEToolkits"  2.0.6  "C1CCN(CC1)c2c(non2)N"  
#   #
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
RUY  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(piperidin-1-yl)-1,2,5-oxadiazol-3-amine"  
RUY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.6  "4-piperidin-1-yl-1,2,5-oxadiazol-3-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RUY  "Create component"  2020-02-25  RCSB  
RUY  "Initial release"   2020-04-01  RCSB  
##
