data_UQY
#

_chem_comp.id                                   UQY
_chem_comp.name                                 "1-(methylamino)cyclopentane-1-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H14 N2 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-27
_chem_comp.pdbx_modified_date                   2020-06-05
_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                       142.199
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UQY
_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       5RHR
_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
UQY  N1   N1   N  0  1  N  N  N  -0.934  -7.152  -34.697   1.788   1.410   0.540  N1   UQY   1  
UQY  C4   C1   C  0  1  N  N  N   2.436  -8.273  -36.819  -2.233  -0.408  -0.709  C4   UQY   2  
UQY  C5   C2   C  0  1  N  N  N   1.859  -6.908  -37.197  -0.780  -0.845  -0.966  C5   UQY   3  
UQY  C6   C3   C  0  1  N  N  N  -0.210  -7.198  -35.874   0.682   1.003  -0.114  C6   UQY   4  
UQY  N    N2   N  0  1  N  N  N   0.890  -4.989  -35.708   1.085  -1.301   0.595  N    UQY   5  
UQY  C    C4   C  0  1  N  N  N   0.736  -4.011  -36.787   2.034  -1.510  -0.507  C    UQY   6  
UQY  O    O1   O  0  1  N  N  N  -0.677  -7.807  -36.822   0.193   1.704  -0.975  O    UQY   7  
UQY  C1   C5   C  0  1  N  N  N   1.153  -6.469  -35.914   0.053  -0.324   0.223  C1   UQY   8  
UQY  C2   C6   C  0  1  N  N  N   2.102  -6.984  -34.810  -0.978  -0.163   1.368  C2   UQY   9  
UQY  C3   C7   C  0  1  N  N  N   3.120  -7.924  -35.499  -2.232   0.363   0.627  C3   UQY  10  
UQY  H12  H1   H  0  1  N  N  N  -1.820  -7.612  -34.637   2.233   2.231   0.276  H12  UQY  11  
UQY  H13  H2   H  0  1  N  N  N  -0.572  -6.659  -33.906   2.136   0.886   1.278  H13  UQY  12  
UQY  H8   H3   H  0  1  N  N  N   3.157  -8.632  -37.568  -2.575   0.242  -1.515  H8   UQY  13  
UQY  H9   H4   H  0  1  N  N  N   1.645  -9.025  -36.681  -2.879  -1.283  -0.636  H9   UQY  14  
UQY  H11  H5   H  0  1  N  N  N   2.658  -6.203  -37.471  -0.721  -1.932  -1.016  H11  UQY  15  
UQY  H10  H6   H  0  1  N  N  N   1.147  -6.996  -38.030  -0.417  -0.407  -1.896  H10  UQY  16  
UQY  H3   H7   H  0  1  N  N  N   1.652  -4.657  -35.152   0.670  -2.174   0.884  H3   UQY  17  
UQY  H1   H9   H  0  1  N  N  N   0.554  -3.015  -36.357   1.515  -1.961  -1.353  H1   UQY  18  
UQY  H2   H10  H  0  1  N  N  N   1.654  -3.987  -37.393   2.456  -0.551  -0.809  H2   UQY  19  
UQY  H    H11  H  0  1  N  N  N  -0.115  -4.297  -37.422   2.835  -2.171  -0.177  H    UQY  20  
UQY  H4   H12  H  0  1  N  N  N   2.626  -6.140  -34.337  -1.183  -1.124   1.841  H4   UQY  21  
UQY  H5   H13  H  0  1  N  N  N   1.532  -7.536  -34.048  -0.630   0.563   2.102  H5   UQY  22  
UQY  H6   H14  H  0  1  N  N  N   4.076  -7.409  -35.674  -2.148   1.435   0.449  H6   UQY  23  
UQY  H7   H15  H  0  1  N  N  N   3.295  -8.826  -34.895  -3.134   0.139   1.197  H7   UQY  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
UQY  C   N    SING  N  N   1  
UQY  N   C1   SING  N  N   2  
UQY  C1  C2   SING  N  N   3  
UQY  C2  C3   SING  N  N   4  
UQY  C3  C4   SING  N  N   5  
UQY  C4  C5   SING  N  N   6  
UQY  C5  C1   SING  N  N   7  
UQY  C1  C6   SING  N  N   8  
UQY  C6  O    DOUB  N  N   9  
UQY  N1  C6   SING  N  N  10  
UQY  N1  H12  SING  N  N  11  
UQY  N1  H13  SING  N  N  12  
UQY  C4  H8   SING  N  N  13  
UQY  C4  H9   SING  N  N  14  
UQY  C5  H11  SING  N  N  15  
UQY  C5  H10  SING  N  N  16  
UQY  N   H3   SING  N  N  17  
UQY  C   H1   SING  N  N  18  
UQY  C   H2   SING  N  N  19  
UQY  C   H    SING  N  N  20  
UQY  C2  H4   SING  N  N  21  
UQY  C2  H5   SING  N  N  22  
UQY  C3  H6   SING  N  N  23  
UQY  C3  H7   SING  N  N  24  
#   #
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
UQY  SMILES            ACDLabs               12.01  "NC(=O)C1(CCCC1)NC"  
UQY  InChI             InChI                 1.03   "InChI=1S/C7H14N2O/c1-9-7(6(8)10)4-2-3-5-7/h9H,2-5H2,1H3,(H2,8,10)"  
UQY  InChIKey          InChI                 1.03   OESOTMQEPBMDID-UHFFFAOYSA-N  
UQY  SMILES_CANONICAL  CACTVS                3.385  "CNC1(CCCC1)C(N)=O"  
UQY  SMILES            CACTVS                3.385  "CNC1(CCCC1)C(N)=O"  
UQY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CNC1(CCCC1)C(=O)N"  
UQY  SMILES            "OpenEye OEToolkits"  2.0.7  "CNC1(CCCC1)C(=O)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
UQY  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-(methylamino)cyclopentane-1-carboxamide"  
UQY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-(methylamino)cyclopentane-1-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UQY  "Create component"  2020-05-27  RCSB  
UQY  "Initial release"   2020-06-10  RCSB  
##
