data_UWY
#

_chem_comp.id                                   UWY
_chem_comp.name                                 "N-(1-ethyl-1H-pyrazol-4-yl)cyclopentanecarboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H17 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-03
_chem_comp.pdbx_modified_date                   2020-06-12
_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                       207.272
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UWY
_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       5RKJ
_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
UWY  N1   N1   N  0  1  N  N  N  -16.937  17.040  26.032   0.228  -0.592  -0.598  N1   UWY   1  
UWY  C4   C1   C  0  1  N  N  N  -16.048  17.609  26.965   1.255   0.257  -0.400  C4   UWY   2  
UWY  C5   C2   C  0  1  N  N  N  -15.428  18.937  26.507   2.669  -0.199  -0.650  C5   UWY   3  
UWY  C6   C3   C  0  1  N  N  N  -14.025  19.104  27.091   3.031  -1.350   0.311  C6   UWY   4  
UWY  C7   C4   C  0  1  N  N  N  -13.753  20.615  26.954   4.515  -1.092   0.671  C7   UWY   5  
UWY  C8   C5   C  0  1  N  N  N  -15.139  21.301  26.959   4.578   0.451   0.777  C8   UWY   6  
UWY  C10  C6   C  0  1  Y  N  N  -18.326  15.259  25.030  -1.485   1.108   0.073  C10  UWY   7  
UWY  N    N2   N  0  1  Y  N  N  -18.667  13.976  26.708  -3.277  -0.135  -0.196  N    UWY   8  
UWY  C    C7   C  0  1  N  N  N  -20.679  13.137  27.735  -5.316  -0.287   1.147  C    UWY   9  
UWY  O    O1   O  0  1  N  N  N  -15.734  17.056  28.011   1.041   1.390  -0.021  O    UWY  10  
UWY  C1   C8   C  0  1  N  N  N  -19.214  12.849  27.449  -4.685  -0.539  -0.224  C1   UWY  11  
UWY  C2   C9   C  0  1  Y  N  N  -17.889  15.009  27.227  -2.215  -0.914  -0.523  C2   UWY  12  
UWY  C3   C10  C  0  1  Y  N  N  -17.665  15.873  26.144  -1.093  -0.166  -0.364  C3   UWY  13  
UWY  C9   C11  C  0  1  N  N  N  -16.169  20.167  27.045   3.653   0.946  -0.354  C9   UWY  14  
UWY  N2   N3   N  0  1  Y  N  N  -18.927  14.111  25.403  -2.789   1.125   0.173  N2   UWY  15  
UWY  H1   H1   H  0  1  N  N  N  -17.056  17.547  25.178   0.398  -1.496  -0.905  H1   UWY  16  
UWY  H2   H2   H  0  1  N  N  N  -15.386  18.973  25.408   2.778  -0.527  -1.684  H2   UWY  17  
UWY  H3   H3   H  0  1  N  N  N  -13.999  18.794  28.146   2.409  -1.310   1.205  H3   UWY  18  
UWY  H4   H4   H  0  1  N  N  N  -13.289  18.519  26.519   2.919  -2.313  -0.188  H4   UWY  19  
UWY  H5   H5   H  0  1  N  N  N  -13.227  20.824  26.011   4.768  -1.556   1.625  H5   UWY  20  
UWY  H6   H6   H  0  1  N  N  N  -13.147  20.972  27.800   5.173  -1.452  -0.121  H6   UWY  21  
UWY  H7   H7   H  0  1  N  N  N  -15.232  21.969  27.828   4.206   0.783   1.746  H7   UWY  22  
UWY  H8   H8   H  0  1  N  N  N  -15.283  21.879  26.035   5.597   0.804   0.618  H8   UWY  23  
UWY  H9   H9   H  0  1  N  N  N  -18.341  15.661  24.028  -0.823   1.932   0.294  H9   UWY  24  
UWY  H10  H10  H  0  1  N  N  N  -21.116  12.297  28.296  -6.363  -0.588   1.126  H10  UWY  25  
UWY  H11  H11  H  0  1  N  N  N  -20.762  14.058  28.331  -4.786  -0.867   1.903  H11  UWY  26  
UWY  H12  H12  H  0  1  N  N  N  -21.220  13.264  26.786  -5.248   0.774   1.389  H12  UWY  27  
UWY  H13  H13  H  0  1  N  N  N  -19.125  11.931  26.850  -5.215   0.040  -0.980  H13  UWY  28  
UWY  H14  H14  H  0  1  N  N  N  -18.667  12.724  28.395  -4.753  -1.600  -0.466  H14  UWY  29  
UWY  H15  H15  H  0  1  N  N  N  -17.535  15.120  28.241  -2.255  -1.943  -0.850  H15  UWY  30  
UWY  H16  H16  H  0  1  N  N  N  -17.049  20.393  26.425   4.240   1.174  -1.244  H16  UWY  31  
UWY  H17  H17  H  0  1  N  N  N  -16.485  20.006  28.086   3.108   1.832  -0.029  H17  UWY  32  
#   #
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
UWY  C10  N2   DOUB  Y  N   1  
UWY  C10  C3   SING  Y  N   2  
UWY  N2   N    SING  Y  N   3  
UWY  N1   C3   SING  N  N   4  
UWY  N1   C4   SING  N  N   5  
UWY  C3   C2   DOUB  Y  N   6  
UWY  C5   C4   SING  N  N   7  
UWY  C5   C9   SING  N  N   8  
UWY  C5   C6   SING  N  N   9  
UWY  N    C2   SING  Y  N  10  
UWY  N    C1   SING  N  N  11  
UWY  C7   C8   SING  N  N  12  
UWY  C7   C6   SING  N  N  13  
UWY  C8   C9   SING  N  N  14  
UWY  C4   O    DOUB  N  N  15  
UWY  C1   C    SING  N  N  16  
UWY  N1   H1   SING  N  N  17  
UWY  C5   H2   SING  N  N  18  
UWY  C6   H3   SING  N  N  19  
UWY  C6   H4   SING  N  N  20  
UWY  C7   H5   SING  N  N  21  
UWY  C7   H6   SING  N  N  22  
UWY  C8   H7   SING  N  N  23  
UWY  C8   H8   SING  N  N  24  
UWY  C10  H9   SING  N  N  25  
UWY  C    H10  SING  N  N  26  
UWY  C    H11  SING  N  N  27  
UWY  C    H12  SING  N  N  28  
UWY  C1   H13  SING  N  N  29  
UWY  C1   H14  SING  N  N  30  
UWY  C2   H15  SING  N  N  31  
UWY  C9   H16  SING  N  N  32  
UWY  C9   H17  SING  N  N  33  
#   #
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
UWY  SMILES            ACDLabs               12.01  "N(c1cnn(c1)CC)C(=O)C2CCCC2"  
UWY  InChI             InChI                 1.03   "InChI=1S/C11H17N3O/c1-2-14-8-10(7-12-14)13-11(15)9-5-3-4-6-9/h7-9H,2-6H2,1H3,(H,13,15)"  
UWY  InChIKey          InChI                 1.03   GXDSBWMCMQHCOL-UHFFFAOYSA-N  
UWY  SMILES_CANONICAL  CACTVS                3.385  "CCn1cc(NC(=O)C2CCCC2)cn1"  
UWY  SMILES            CACTVS                3.385  "CCn1cc(NC(=O)C2CCCC2)cn1"  
UWY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCn1cc(cn1)NC(=O)C2CCCC2"  
UWY  SMILES            "OpenEye OEToolkits"  2.0.7  "CCn1cc(cn1)NC(=O)C2CCCC2"  
#   #
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
UWY  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(1-ethyl-1H-pyrazol-4-yl)cyclopentanecarboxamide"  
UWY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(1-ethylpyrazol-4-yl)cyclopentanecarboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
UWY  "Create component"  2020-06-03  RCSB  
UWY  "Initial release"   2020-06-17  RCSB  
##
