data_Y0A
#

_chem_comp.id                                   Y0A
_chem_comp.name                                 "N-butyl-4-(furan-2-carbonyl)piperazine-1-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H21 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                       279.335
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y0A
_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       5S8R
_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
Y0A  N1   N1   N  0  1  N  N  N  -17.919  15.752  26.328  -0.748   0.413   0.626  N1   Y0A   1  
Y0A  C4   C1   C  0  1  N  N  N  -16.841  16.610  26.865  -1.978   0.927   0.430  C4   Y0A   2  
Y0A  C5   C2   C  0  1  N  N  N  -18.821  15.062  27.305  -0.562  -1.034   0.806  C5   Y0A   3  
Y0A  C6   C3   C  0  1  N  N  N  -18.776  13.516  27.168   0.446  -1.532  -0.237  C6   Y0A   4  
Y0A  C7   C4   C  0  1  N  N  N  -20.153  12.544  25.221   2.857  -1.172  -0.015  C7   Y0A   5  
Y0A  C8   C5   C  0  1  Y  N  N  -21.417  12.439  25.962   4.039  -0.315  -0.150  C8   Y0A   6  
Y0A  C10  C6   C  0  1  Y  N  N  -23.503  12.053  26.672   6.124   0.452  -0.129  C10  Y0A   7  
Y0A  C13  C7   C  0  1  N  N  N  -17.798  15.152  24.968   0.432   1.288   0.658  C13  Y0A   8  
Y0A  N    N2   N  0  1  N  N  N  -16.011  17.243  25.952  -3.037   0.105   0.286  N    Y0A   9  
Y0A  C    C8   C  0  1  N  N  N  -14.077  19.819  24.104  -7.764  -1.040  -0.602  C    Y0A  10  
Y0A  O    O1   O  0  1  N  N  N  -16.684  16.827  28.077  -2.133   2.132   0.383  O    Y0A  11  
Y0A  C1   C9   C  0  1  N  N  N  -13.512  19.355  25.461  -6.746   0.097  -0.497  C1   Y0A  12  
Y0A  C11  C10  C  0  1  Y  N  N  -22.894  12.963  27.482   5.304   1.424  -0.585  C11  Y0A  13  
Y0A  C12  C11  C  0  1  N  N  N  -17.943  13.640  24.900   1.440   0.790  -0.385  C12  Y0A  14  
Y0A  C2   C12  C  0  1  N  N  N  -14.537  19.104  26.570  -5.371  -0.479  -0.151  C2   Y0A  15  
Y0A  C3   C13  C  0  1  N  N  N  -15.900  18.684  26.019  -4.353   0.658  -0.045  C3   Y0A  16  
Y0A  C9   C14  C  0  1  Y  N  N  -22.538  11.700  25.684   5.324  -0.667   0.150  C9   Y0A  17  
Y0A  N2   N3   N  0  1  N  N  N  -19.059  13.229  25.758   1.626  -0.657  -0.205  N2   Y0A  18  
Y0A  O1   O2   O  0  1  N  N  N  -20.092  12.062  24.104   2.987  -2.348   0.269  O1   Y0A  19  
Y0A  O2   O3   O  0  1  Y  N  N  -21.603  13.216  27.063   4.049   0.958  -0.598  O2   Y0A  20  
Y0A  H10  H1   H  0  1  N  N  N  -18.511  15.335  28.325  -0.180  -1.232   1.808  H10  Y0A  21  
Y0A  H11  H2   H  0  1  N  N  N  -19.853  15.401  27.132  -1.515  -1.545   0.668  H11  Y0A  22  
Y0A  H13  H3   H  0  1  N  N  N  -17.781  13.136  27.444   0.742  -2.554  -0.001  H13  Y0A  23  
Y0A  H12  H4   H  0  1  N  N  N  -19.537  13.052  27.813  -0.007  -1.499  -1.228  H12  Y0A  24  
Y0A  H15  H5   H  0  1  N  N  N  -24.511  11.676  26.760   7.195   0.522  -0.004  H15  Y0A  25  
Y0A  H20  H6   H  0  1  N  N  N  -16.807  15.415  24.569   0.136   2.310   0.422  H20  Y0A  26  
Y0A  H19  H7   H  0  1  N  N  N  -18.578  15.595  24.332   0.885   1.255   1.649  H19  Y0A  27  
Y0A  H9   H8   H  0  1  N  N  N  -15.504  16.719  25.268  -2.928  -0.851   0.402  H9   Y0A  28  
Y0A  H    H9   H  0  1  N  N  N  -13.251  19.965  23.393  -7.454  -1.734  -1.383  H    Y0A  29  
Y0A  H2   H10  H  0  1  N  N  N  -14.766  19.055  23.713  -7.820  -1.566   0.351  H2   Y0A  30  
Y0A  H1   H11  H  0  1  N  N  N  -14.618  20.767  24.237  -8.743  -0.629  -0.849  H1   Y0A  31  
Y0A  H4   H12  H  0  1  N  N  N  -12.963  18.417  25.293  -6.689   0.624  -1.450  H4   Y0A  32  
Y0A  H3   H13  H  0  1  N  N  N  -12.815  20.129  25.817  -7.056   0.792   0.284  H3   Y0A  33  
Y0A  H16  H14  H  0  1  N  N  N  -23.360  13.426  28.339   5.610   2.414  -0.889  H16  Y0A  34  
Y0A  H17  H15  H  0  1  N  N  N  -17.015  13.164  25.249   1.058   0.988  -1.387  H17  Y0A  35  
Y0A  H18  H16  H  0  1  N  N  N  -18.144  13.335  23.862   2.392   1.301  -0.247  H18  Y0A  36  
Y0A  H6   H17  H  0  1  N  N  N  -14.160  18.306  27.226  -5.428  -1.006   0.802  H6   Y0A  37  
Y0A  H5   H18  H  0  1  N  N  N  -14.661  20.029  27.152  -5.061  -1.174  -0.932  H5   Y0A  38  
Y0A  H7   H19  H  0  1  N  N  N  -16.690  19.075  26.677  -4.663   1.352   0.735  H7   Y0A  39  
Y0A  H8   H20  H  0  1  N  N  N  -16.024  19.102  25.009  -4.297   1.184  -0.998  H8   Y0A  40  
Y0A  H14  H21  H  0  1  N  N  N  -22.664  10.992  24.878   5.659  -1.621   0.529  H14  Y0A  41  
#   #
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
Y0A  C    C1   SING  N  N   1  
Y0A  C1   C2   SING  N  N   2  
Y0A  C2   C3   SING  N  N   3  
Y0A  C3   N    SING  N  N   4  
Y0A  N    C4   SING  N  N   5  
Y0A  O    C4   DOUB  N  N   6  
Y0A  C4   N1   SING  N  N   7  
Y0A  N1   C5   SING  N  N   8  
Y0A  C5   C6   SING  N  N   9  
Y0A  C6   N2   SING  N  N  10  
Y0A  N2   C7   SING  N  N  11  
Y0A  C7   O1   DOUB  N  N  12  
Y0A  C8   C7   SING  N  N  13  
Y0A  C8   C9   DOUB  Y  N  14  
Y0A  C9   C10  SING  Y  N  15  
Y0A  C10  C11  DOUB  Y  N  16  
Y0A  C11  O2   SING  Y  N  17  
Y0A  O2   C8   SING  Y  N  18  
Y0A  C12  N2   SING  N  N  19  
Y0A  C13  C12  SING  N  N  20  
Y0A  N1   C13  SING  N  N  21  
Y0A  C5   H10  SING  N  N  22  
Y0A  C5   H11  SING  N  N  23  
Y0A  C6   H13  SING  N  N  24  
Y0A  C6   H12  SING  N  N  25  
Y0A  C10  H15  SING  N  N  26  
Y0A  C13  H20  SING  N  N  27  
Y0A  C13  H19  SING  N  N  28  
Y0A  N    H9   SING  N  N  29  
Y0A  C    H    SING  N  N  30  
Y0A  C    H2   SING  N  N  31  
Y0A  C    H1   SING  N  N  32  
Y0A  C1   H4   SING  N  N  33  
Y0A  C1   H3   SING  N  N  34  
Y0A  C11  H16  SING  N  N  35  
Y0A  C12  H17  SING  N  N  36  
Y0A  C12  H18  SING  N  N  37  
Y0A  C2   H6   SING  N  N  38  
Y0A  C2   H5   SING  N  N  39  
Y0A  C3   H7   SING  N  N  40  
Y0A  C3   H8   SING  N  N  41  
Y0A  C9   H14  SING  N  N  42  
#   #
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
Y0A  SMILES            ACDLabs               12.01  "N2(CCN(C(=O)c1ccco1)CC2)C(NCCCC)=O"  
Y0A  InChI             InChI                 1.03   "InChI=1S/C14H21N3O3/c1-2-3-6-15-14(19)17-9-7-16(8-10-17)13(18)12-5-4-11-20-12/h4-5,11H,2-3,6-10H2,1H3,(H,15,19)"  
Y0A  InChIKey          InChI                 1.03   PCSBCRGVRIMVFU-UHFFFAOYSA-N  
Y0A  SMILES_CANONICAL  CACTVS                3.385  "CCCCNC(=O)N1CCN(CC1)C(=O)c2occc2"  
Y0A  SMILES            CACTVS                3.385  "CCCCNC(=O)N1CCN(CC1)C(=O)c2occc2"  
Y0A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCCNC(=O)N1CCN(CC1)C(=O)c2ccco2"  
Y0A  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCCNC(=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
Y0A  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-butyl-4-(furan-2-carbonyl)piperazine-1-carboxamide"  
Y0A  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-butyl-4-(furan-2-ylcarbonyl)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
Y0A  "Create component"  2021-01-25  RCSB  
Y0A  "Initial release"   2021-02-17  RCSB  
##
