data_TBJ
#

_chem_comp.id                                   TBJ
_chem_comp.name                                 "N-cyclopentyl-N'-{[(2R)-oxolan-2-yl]methyl}urea"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H20 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-19
_chem_comp.pdbx_modified_date                   2020-05-29
_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                       212.289
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TBJ
_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       5RCG
_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
TBJ  C4   C1   C  0  1  N  N  N  23.264   7.225  55.241   4.097   0.190   1.110  C4   TBJ   1  
TBJ  C5   C2   C  0  1  N  N  N  24.326   3.784  55.589   0.595   0.669   0.049  C5   TBJ   2  
TBJ  C6   C3   C  0  1  N  N  N  24.075   1.397  55.879  -1.830   0.883  -0.039  C6   TBJ   3  
TBJ  N1   N1   N  0  1  N  N  N  23.956   2.768  56.370  -0.613   0.234   0.455  N1   TBJ   4  
TBJ  C7   C4   C  0  1  N  N  R  24.102   0.270  56.886  -3.056   0.202   0.573  C7   TBJ   5  
TBJ  C8   C5   C  0  1  N  N  N  23.267   0.504  58.129  -4.342   0.878   0.059  C8   TBJ   6  
TBJ  C9   C6   C  0  1  N  N  N  22.004  -0.319  57.948  -5.126  -0.268  -0.625  C9   TBJ   7  
TBJ  C10  C7   C  0  1  N  N  N  22.129  -0.855  56.541  -4.499  -1.526   0.028  C10  TBJ   8  
TBJ  O    O1   O  0  1  N  N  N  24.871   3.582  54.516   0.676   1.601  -0.728  O    TBJ   9  
TBJ  N    N2   N  0  1  N  N  N  24.080   5.038  56.058   1.715   0.072   0.503  N    TBJ  10  
TBJ  C3   C8   C  0  1  N  N  N  24.421   6.243  55.304   3.029   0.545   0.061  C3   TBJ  11  
TBJ  C2   C9   C  0  1  N  N  N  25.448   7.110  55.985   3.437  -0.170  -1.243  C2   TBJ  12  
TBJ  C1   C10  C  0  1  N  N  N  25.335   8.449  55.264   4.322  -1.349  -0.769  C1   TBJ  13  
TBJ  C    C11  C  0  1  N  N  N  23.899   8.520  54.782   5.117  -0.728   0.407  C    TBJ  14  
TBJ  O1   O2   O  0  1  N  N  N  23.528  -0.881  56.257  -3.105  -1.176   0.163  O1   TBJ  15  
TBJ  H1   H1   H  0  1  N  N  N  22.802   7.347  56.232   4.591   1.096   1.462  H1   TBJ  16  
TBJ  H2   H2   H  0  1  N  N  N  22.504   6.887  54.521   3.638  -0.333   1.948  H2   TBJ  17  
TBJ  H3   H3   H  0  1  N  N  N  23.220   1.216  55.212  -1.821   1.936   0.244  H3   TBJ  18  
TBJ  H4   H4   H  0  1  N  N  N  25.009   1.339  55.301  -1.872   0.799  -1.125  H4   TBJ  19  
TBJ  H5   H5   H  0  1  N  N  N  23.599   2.944  57.287  -0.678  -0.510   1.075  H5   TBJ  20  
TBJ  H6   H6   H  0  1  N  N  N  25.143   0.069  57.180  -3.012   0.266   1.660  H6   TBJ  21  
TBJ  H7   H7   H  0  1  N  N  N  23.814   0.173  59.024  -4.915   1.289   0.890  H7   TBJ  22  
TBJ  H8   H8   H  0  1  N  N  N  23.017   1.571  58.226  -4.101   1.660  -0.660  H8   TBJ  23  
TBJ  H9   H9   H  0  1  N  N  N  21.107   0.310  58.051  -6.190  -0.201  -0.397  H9   TBJ  24  
TBJ  H10  H10  H  0  1  N  N  N  21.962  -1.140  58.679  -4.960  -0.264  -1.702  H10  TBJ  25  
TBJ  H11  H11  H  0  1  N  N  N  21.607  -0.196  55.832  -4.944  -1.714   1.005  H11  TBJ  26  
TBJ  H12  H12  H  0  1  N  N  N  21.707  -1.869  56.478  -4.618  -2.395  -0.620  H12  TBJ  27  
TBJ  H13  H13  H  0  1  N  N  N  23.649   5.139  56.954   1.650  -0.672   1.122  H13  TBJ  28  
TBJ  H14  H14  H  0  1  N  N  N  24.754   5.987  54.287   3.004   1.623  -0.097  H14  TBJ  29  
TBJ  H15  H15  H  0  1  N  N  N  26.457   6.687  55.868   2.556  -0.541  -1.767  H15  TBJ  30  
TBJ  H16  H16  H  0  1  N  N  N  25.219   7.221  57.055   4.006   0.502  -1.885  H16  TBJ  31  
TBJ  H17  H17  H  0  1  N  N  N  26.030   8.489  54.413   3.707  -2.180  -0.423  H17  TBJ  32  
TBJ  H18  H18  H  0  1  N  N  N  25.552   9.278  55.954   4.993  -1.673  -1.564  H18  TBJ  33  
TBJ  H19  H19  H  0  1  N  N  N  23.863   8.600  53.686   5.960  -0.147   0.032  H19  TBJ  34  
TBJ  H20  H20  H  0  1  N  N  N  23.384   9.383  55.230   5.463  -1.507   1.087  H20  TBJ  35  
#   #
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
TBJ  O    C5   DOUB  N  N   1  
TBJ  C    C4   SING  N  N   2  
TBJ  C    C1   SING  N  N   3  
TBJ  C4   C3   SING  N  N   4  
TBJ  C1   C2   SING  N  N   5  
TBJ  C3   C2   SING  N  N   6  
TBJ  C3   N    SING  N  N   7  
TBJ  C5   N    SING  N  N   8  
TBJ  C5   N1   SING  N  N   9  
TBJ  C6   N1   SING  N  N  10  
TBJ  C6   C7   SING  N  N  11  
TBJ  O1   C10  SING  N  N  12  
TBJ  O1   C7   SING  N  N  13  
TBJ  C10  C9   SING  N  N  14  
TBJ  C7   C8   SING  N  N  15  
TBJ  C9   C8   SING  N  N  16  
TBJ  C4   H1   SING  N  N  17  
TBJ  C4   H2   SING  N  N  18  
TBJ  C6   H3   SING  N  N  19  
TBJ  C6   H4   SING  N  N  20  
TBJ  N1   H5   SING  N  N  21  
TBJ  C7   H6   SING  N  N  22  
TBJ  C8   H7   SING  N  N  23  
TBJ  C8   H8   SING  N  N  24  
TBJ  C9   H9   SING  N  N  25  
TBJ  C9   H10  SING  N  N  26  
TBJ  C10  H11  SING  N  N  27  
TBJ  C10  H12  SING  N  N  28  
TBJ  N    H13  SING  N  N  29  
TBJ  C3   H14  SING  N  N  30  
TBJ  C2   H15  SING  N  N  31  
TBJ  C2   H16  SING  N  N  32  
TBJ  C1   H17  SING  N  N  33  
TBJ  C1   H18  SING  N  N  34  
TBJ  C    H19  SING  N  N  35  
TBJ  C    H20  SING  N  N  36  
#   #
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
TBJ  SMILES            ACDLabs               12.01  "C2C(NC(NCC1CCCO1)=O)CCC2"  
TBJ  InChI             InChI                 1.03   "InChI=1S/C11H20N2O2/c14-11(13-9-4-1-2-5-9)12-8-10-6-3-7-15-10/h9-10H,1-8H2,(H2,12,13,14)/t10-/m1/s1"  
TBJ  InChIKey          InChI                 1.03   GZCFMEFTVSKHDE-SNVBAGLBSA-N  
TBJ  SMILES_CANONICAL  CACTVS                3.385  "O=C(NC[C@H]1CCCO1)NC2CCCC2"  
TBJ  SMILES            CACTVS                3.385  "O=C(NC[CH]1CCCO1)NC2CCCC2"  
TBJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1CCC(C1)NC(=O)NC[C@H]2CCCO2"  
TBJ  SMILES            "OpenEye OEToolkits"  2.0.7  "C1CCC(C1)NC(=O)NCC2CCCO2"  
#   #
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
TBJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-cyclopentyl-N'-{[(2R)-oxolan-2-yl]methyl}urea"  
TBJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-cyclopentyl-3-[[(2~{R})-oxolan-2-yl]methyl]urea"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
TBJ  "Create component"  2020-03-19  RCSB  
TBJ  "Initial release"   2020-06-03  RCSB  
##
