data_Y1J
#

_chem_comp.id                                   Y1J
_chem_comp.name                                 "N-(cyclopropylmethyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 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                    2021-01-26
_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                       277.319
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Y1J
_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       5S8Y
_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
Y1J  N1   N1   N  0  1  N  N  N  -17.454  15.439  26.327  -0.850   0.403   0.329  N1   Y1J   1  
Y1J  C4   C1   C  0  1  N  N  N  -16.482  20.078  25.446  -6.947  -0.229  -0.542  C4   Y1J   2  
Y1J  C5   C2   C  0  1  N  N  N  -18.433  14.886  27.279  -0.655  -1.022   0.629  C5   Y1J   3  
Y1J  C6   C3   C  0  1  N  N  N  -18.595  13.380  27.079   0.374  -1.594  -0.354  C6   Y1J   4  
Y1J  C7   C4   C  0  1  N  N  N  -20.005  12.522  25.141   2.778  -1.193  -0.125  C7   Y1J   5  
Y1J  C8   C5   C  0  1  Y  N  N  -21.255  12.406  25.907   3.917  -0.277  -0.009  C8   Y1J   6  
Y1J  C10  C6   C  0  1  Y  N  N  -23.326  12.097  26.626   5.970   0.551   0.185  C10  Y1J   7  
Y1J  C13  C7   C  0  1  N  N  N  -17.752  15.082  24.936   0.322   1.289   0.308  C13  Y1J   8  
Y1J  N    N2   N  0  1  N  N  N  -16.102  17.233  25.738  -3.132   0.047  -0.014  N    Y1J   9  
Y1J  C    C8   C  0  1  N  N  N  -16.654  16.482  26.707  -2.082   0.887   0.073  C    Y1J  10  
Y1J  O    O1   O  0  1  N  N  N  -16.462  16.739  27.888  -2.245   2.082  -0.079  O    Y1J  11  
Y1J  C1   C9   C  0  1  N  N  N  -15.026  18.179  26.003  -4.486   0.581  -0.180  C1   Y1J  12  
Y1J  C11  C10  C  0  1  Y  N  N  -22.734  12.986  27.402   5.089   1.574   0.122  C11  Y1J  13  
Y1J  C12  C11  C  0  1  N  N  N  -17.856  13.592  24.804   1.350   0.718  -0.676  C12  Y1J  14  
Y1J  C2   C12  C  0  1  N  N  N  -15.577  19.514  26.456  -5.485  -0.576  -0.252  C2   Y1J  15  
Y1J  C3   C13  C  0  1  N  N  N  -15.224  20.793  25.776  -6.530  -0.676   0.861  C3   Y1J  16  
Y1J  C9   C14  C  0  1  Y  N  N  -22.389  11.707  25.659   5.229  -0.638   0.099  C9   Y1J  17  
Y1J  N2   N3   N  0  1  N  N  N  -18.922  13.099  25.677   1.546  -0.707  -0.376  N2   Y1J  18  
Y1J  O1   O2   O  0  1  N  N  N  -20.001  12.091  23.998   2.945  -2.391   0.004  O1   Y1J  19  
Y1J  O2   O3   O  0  1  Y  N  N  -21.430  13.201  26.996   3.853   1.071   0.003  O2   Y1J  20  
Y1J  H6   H1   H  0  1  N  N  N  -17.450  20.501  25.753  -7.197   0.823  -0.681  H6   Y1J  21  
Y1J  H7   H2   H  0  1  N  N  N  -16.591  19.583  24.470  -7.521  -0.933  -1.145  H7   Y1J  22  
Y1J  H8   H3   H  0  1  N  N  N  -18.086  15.078  28.305  -0.287  -1.135   1.649  H8   Y1J  23  
Y1J  H9   H4   H  0  1  N  N  N  -19.405  15.377  27.123  -1.601  -1.553   0.519  H9   Y1J  24  
Y1J  H11  H5   H  0  1  N  N  N  -17.655  12.873  27.344   0.675  -2.590  -0.031  H11  Y1J  25  
Y1J  H10  H6   H  0  1  N  N  N  -19.406  13.011  27.724  -0.064  -1.646  -1.351  H10  Y1J  26  
Y1J  H13  H7   H  0  1  N  N  N  -24.340  11.738  26.719   7.042   0.634   0.282  H13  Y1J  27  
Y1J  H18  H8   H  0  1  N  N  N  -16.947  15.451  24.284   0.020   2.286  -0.015  H18  Y1J  28  
Y1J  H17  H9   H  0  1  N  N  N  -18.705  15.542  24.637   0.759   1.342   1.305  H17  Y1J  29  
Y1J  H    H10  H  0  1  N  N  N  -16.442  17.139  24.802  -2.991  -0.912   0.032  H    Y1J  30  
Y1J  H1   H11  H  0  1  N  N  N  -14.375  17.772  26.791  -4.730   1.220   0.669  H1   Y1J  31  
Y1J  H2   H12  H  0  1  N  N  N  -14.441  18.325  25.083  -4.537   1.163  -1.100  H2   Y1J  32  
Y1J  H14  H13  H  0  1  N  N  N  -23.204  13.478  28.240   5.339   2.624   0.162  H14  Y1J  33  
Y1J  H15  H14  H  0  1  N  N  N  -16.901  13.130  25.095   0.982   0.830  -1.696  H15  Y1J  34  
Y1J  H16  H15  H  0  1  N  N  N  -18.087  13.331  23.760   2.296   1.249  -0.565  H16  Y1J  35  
Y1J  H3   H16  H  0  1  N  N  N  -15.891  19.582  27.508  -5.097  -1.507  -0.664  H3   Y1J  36  
Y1J  H4   H17  H  0  1  N  N  N  -15.257  21.742  26.332  -6.506   0.082   1.644  H4   Y1J  37  
Y1J  H5   H18  H  0  1  N  N  N  -14.399  20.823  25.049  -6.830  -1.674   1.181  H5   Y1J  38  
Y1J  H12  H19  H  0  1  N  N  N  -22.542  10.988  24.868   5.622  -1.644   0.115  H12  Y1J  39  
#   #
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
Y1J  O    C    DOUB  N  N   1  
Y1J  N    C    SING  N  N   2  
Y1J  C1   N    SING  N  N   3  
Y1J  C2   C1   SING  N  N   4  
Y1J  C2   C3   SING  N  N   5  
Y1J  C3   C4   SING  N  N   6  
Y1J  C4   C2   SING  N  N   7  
Y1J  C    N1   SING  N  N   8  
Y1J  N1   C5   SING  N  N   9  
Y1J  C5   C6   SING  N  N  10  
Y1J  C6   N2   SING  N  N  11  
Y1J  N2   C7   SING  N  N  12  
Y1J  C7   O1   DOUB  N  N  13  
Y1J  C8   C7   SING  N  N  14  
Y1J  C8   C9   DOUB  Y  N  15  
Y1J  C9   C10  SING  Y  N  16  
Y1J  C10  C11  DOUB  Y  N  17  
Y1J  C11  O2   SING  Y  N  18  
Y1J  O2   C8   SING  Y  N  19  
Y1J  C12  N2   SING  N  N  20  
Y1J  C13  C12  SING  N  N  21  
Y1J  N1   C13  SING  N  N  22  
Y1J  C4   H6   SING  N  N  23  
Y1J  C4   H7   SING  N  N  24  
Y1J  C5   H8   SING  N  N  25  
Y1J  C5   H9   SING  N  N  26  
Y1J  C6   H11  SING  N  N  27  
Y1J  C6   H10  SING  N  N  28  
Y1J  C10  H13  SING  N  N  29  
Y1J  C13  H18  SING  N  N  30  
Y1J  C13  H17  SING  N  N  31  
Y1J  N    H    SING  N  N  32  
Y1J  C1   H1   SING  N  N  33  
Y1J  C1   H2   SING  N  N  34  
Y1J  C11  H14  SING  N  N  35  
Y1J  C12  H15  SING  N  N  36  
Y1J  C12  H16  SING  N  N  37  
Y1J  C2   H3   SING  N  N  38  
Y1J  C3   H4   SING  N  N  39  
Y1J  C3   H5   SING  N  N  40  
Y1J  C9   H12  SING  N  N  41  
#   #
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
Y1J  SMILES            ACDLabs               12.01  "N2(CCN(C(=O)c1ccco1)CC2)C(NCC3CC3)=O"  
Y1J  InChI             InChI                 1.03   "InChI=1S/C14H19N3O3/c18-13(12-2-1-9-20-12)16-5-7-17(8-6-16)14(19)15-10-11-3-4-11/h1-2,9,11H,3-8,10H2,(H,15,19)"  
Y1J  InChIKey          InChI                 1.03   KHMAPHOYZCFNLO-UHFFFAOYSA-N  
Y1J  SMILES_CANONICAL  CACTVS                3.385  "O=C(NCC1CC1)N2CCN(CC2)C(=O)c3occc3"  
Y1J  SMILES            CACTVS                3.385  "O=C(NCC1CC1)N2CCN(CC2)C(=O)c3occc3"  
Y1J  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3"  
Y1J  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(oc1)C(=O)N2CCN(CC2)C(=O)NCC3CC3"  
#   #
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
Y1J  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(cyclopropylmethyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide"  
Y1J  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-(cyclopropylmethyl)-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
Y1J  "Create component"  2021-01-26  RCSB  
Y1J  "Initial release"   2021-02-17  RCSB  
##
