data_Y1A
#

_chem_comp.id                                   Y1A
_chem_comp.name                                 "4-(furan-2-carbonyl)-N-(propan-2-yl)piperazine-1-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H19 N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-25
_chem_comp.pdbx_modified_date                   2021-02-12
_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                       265.308
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y1A
_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       5S8V
_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
Y1A  N1   N1   N  0  1  N  N  N  -17.990  15.774  26.536  -1.268   0.218   0.459  N1   Y1A   1  
Y1A  C4   C1   C  0  1  N  N  N  -18.656  14.879  27.560  -0.984  -1.205   0.696  C4   Y1A   2  
Y1A  C5   C2   C  0  1  N  N  N  -18.801  13.405  27.147   0.041  -1.679  -0.342  C5   Y1A   3  
Y1A  C6   C3   C  0  1  N  N  N  -20.303  12.656  25.301   2.425  -1.151  -0.173  C6   Y1A   4  
Y1A  C7   C4   C  0  1  Y  N  N  -21.541  12.518  26.058   3.515  -0.177  -0.057  C7   Y1A   5  
Y1A  C8   C5   C  0  1  Y  N  N  -22.662  11.801  25.739   4.849  -0.467  -0.005  C8   Y1A   6  
Y1A  C10  C6   C  0  1  Y  N  N  -23.033  12.946  27.605   4.586   1.731   0.115  C10  Y1A   7  
Y1A  N    N2   N  0  1  N  N  N  -16.158  17.331  26.120  -3.537  -0.254   0.173  N    Y1A   8  
Y1A  C    C7   C  0  1  N  N  N  -14.611  19.043  25.294  -5.256   0.506  -1.391  C    Y1A   9  
Y1A  O    O1   O  0  1  N  N  N  -16.886  16.973  28.248  -2.767   1.830   0.162  O    Y1A  10  
Y1A  C1   C8   C  0  1  N  N  N  -15.656  18.697  26.370  -4.923   0.208   0.072  C1   Y1A  11  
Y1A  C11  C9   C  0  1  N  N  N  -18.180  13.812  24.865   0.876   0.696  -0.602  C11  Y1A  12  
Y1A  C12  C10  C  0  1  N  N  N  -17.829  15.267  25.134  -0.149   1.170   0.436  C12  Y1A  13  
Y1A  C2   C11  C  0  1  N  N  N  -16.821  19.709  26.371  -5.863  -0.878   0.598  C2   Y1A  14  
Y1A  C3   C12  C  0  1  N  N  N  -16.982  16.728  27.060  -2.533   0.641   0.261  C3   Y1A  15  
Y1A  C9   C13  C  0  1  Y  N  N  -23.622  12.097  26.740   5.524   0.758   0.105  C9   Y1A  16  
Y1A  N2   N3   N  0  1  N  N  N  -19.277  13.454  25.752   1.160  -0.727  -0.365  N2   Y1A  17  
Y1A  O1   O2   O  0  1  N  N  N  -20.208  12.123  24.224   2.663  -2.342  -0.097  O1   Y1A  18  
Y1A  O2   O3   O  0  1  Y  N  N  -21.732  13.233  27.215   3.377   1.164   0.012  O2   Y1A  19  
Y1A  H9   H1   H  0  1  N  N  N  -18.060  14.916  28.484  -0.576  -1.334   1.698  H9   Y1A  20  
Y1A  H8   H2   H  0  1  N  N  N  -19.662  15.278  27.757  -1.902  -1.783   0.594  H8   Y1A  21  
Y1A  H11  H3   H  0  1  N  N  N  -17.832  12.887  27.209   0.407  -2.668  -0.069  H11  Y1A  22  
Y1A  H10  H4   H  0  1  N  N  N  -19.532  12.892  27.789  -0.426  -1.718  -1.326  H10  Y1A  23  
Y1A  H12  H5   H  0  1  N  N  N  -22.790  11.141  24.894   5.296  -1.449  -0.041  H12  Y1A  24  
Y1A  H14  H6   H  0  1  N  N  N  -23.510  13.350  28.486   4.779   2.791   0.187  H14  Y1A  25  
Y1A  H7   H7   H  0  1  N  N  N  -15.907  16.846  25.282  -3.341  -1.204   0.177  H7   Y1A  26  
Y1A  H2   H8   H  0  1  N  N  N  -13.797  18.303  25.321  -6.287   0.850  -1.467  H2   Y1A  27  
Y1A  H1   H9   H  0  1  N  N  N  -15.087  19.028  24.302  -4.587   1.280  -1.766  H1   Y1A  28  
Y1A  H    H10  H  0  1  N  N  N  -14.202  20.045  25.489  -5.131  -0.401  -1.984  H    Y1A  29  
Y1A  H3   H11  H  0  1  N  N  N  -15.166  18.730  27.354  -5.048   1.115   0.664  H3   Y1A  30  
Y1A  H15  H12  H  0  1  N  N  N  -17.309  13.172  25.068   0.468   0.825  -1.604  H15  Y1A  31  
Y1A  H16  H13  H  0  1  N  N  N  -18.489  13.688  23.817   1.795   1.274  -0.503  H16  Y1A  32  
Y1A  H18  H14  H  0  1  N  N  N  -16.775  15.408  24.852  -0.516   2.159   0.162  H18  Y1A  33  
Y1A  H17  H15  H  0  1  N  N  N  -18.468  15.885  24.486   0.318   1.209   1.420  H17  Y1A  34  
Y1A  H4   H16  H  0  1  N  N  N  -17.547  19.432  27.150  -5.738  -1.785   0.006  H4   Y1A  35  
Y1A  H5   H17  H  0  1  N  N  N  -16.431  20.717  26.575  -5.626  -1.090   1.641  H5   Y1A  36  
Y1A  H6   H18  H  0  1  N  N  N  -17.316  19.699  25.389  -6.894  -0.534   0.523  H6   Y1A  37  
Y1A  H13  H19  H  0  1  N  N  N  -24.631  11.716  26.798   6.593   0.898   0.170  H13  Y1A  38  
#   #
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
Y1A  C    C1   SING  N  N   1  
Y1A  C2   C1   SING  N  N   2  
Y1A  C1   N    SING  N  N   3  
Y1A  N    C3   SING  N  N   4  
Y1A  O    C3   DOUB  N  N   5  
Y1A  C3   N1   SING  N  N   6  
Y1A  N1   C4   SING  N  N   7  
Y1A  C4   C5   SING  N  N   8  
Y1A  C5   N2   SING  N  N   9  
Y1A  N2   C6   SING  N  N  10  
Y1A  C6   O1   DOUB  N  N  11  
Y1A  C7   C6   SING  N  N  12  
Y1A  C7   C8   DOUB  Y  N  13  
Y1A  C8   C9   SING  Y  N  14  
Y1A  C9   C10  DOUB  Y  N  15  
Y1A  C10  O2   SING  Y  N  16  
Y1A  O2   C7   SING  Y  N  17  
Y1A  C11  N2   SING  N  N  18  
Y1A  C12  C11  SING  N  N  19  
Y1A  N1   C12  SING  N  N  20  
Y1A  C4   H9   SING  N  N  21  
Y1A  C4   H8   SING  N  N  22  
Y1A  C5   H11  SING  N  N  23  
Y1A  C5   H10  SING  N  N  24  
Y1A  C8   H12  SING  N  N  25  
Y1A  C10  H14  SING  N  N  26  
Y1A  N    H7   SING  N  N  27  
Y1A  C    H2   SING  N  N  28  
Y1A  C    H1   SING  N  N  29  
Y1A  C    H    SING  N  N  30  
Y1A  C1   H3   SING  N  N  31  
Y1A  C11  H15  SING  N  N  32  
Y1A  C11  H16  SING  N  N  33  
Y1A  C12  H18  SING  N  N  34  
Y1A  C12  H17  SING  N  N  35  
Y1A  C2   H4   SING  N  N  36  
Y1A  C2   H5   SING  N  N  37  
Y1A  C2   H6   SING  N  N  38  
Y1A  C9   H13  SING  N  N  39  
#   #
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
Y1A  SMILES            ACDLabs               12.01  "N2(CCN(C(=O)c1ccco1)CC2)C(NC(C)C)=O"  
Y1A  InChI             InChI                 1.03   "InChI=1S/C13H19N3O3/c1-10(2)14-13(18)16-7-5-15(6-8-16)12(17)11-4-3-9-19-11/h3-4,9-10H,5-8H2,1-2H3,(H,14,18)"  
Y1A  InChIKey          InChI                 1.03   IASWPNQZESANJQ-UHFFFAOYSA-N  
Y1A  SMILES_CANONICAL  CACTVS                3.385  "CC(C)NC(=O)N1CCN(CC1)C(=O)c2occc2"  
Y1A  SMILES            CACTVS                3.385  "CC(C)NC(=O)N1CCN(CC1)C(=O)c2occc2"  
Y1A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)NC(=O)N1CCN(CC1)C(=O)c2ccco2"  
Y1A  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)NC(=O)N1CCN(CC1)C(=O)c2ccco2"  
#   #
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
Y1A  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-(furan-2-carbonyl)-N-(propan-2-yl)piperazine-1-carboxamide"  
Y1A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-(furan-2-ylcarbonyl)-~{N}-propan-2-yl-piperazine-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
Y1A  "Create component"  2021-01-25  RCSB  
Y1A  "Initial release"   2021-02-17  RCSB  
##
