data_ORW
#

_chem_comp.id                                   ORW
_chem_comp.name                                 "1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H27 N5 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-01
_chem_comp.pdbx_modified_date                   2020-12-11
_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                       333.429
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ORW
_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       6YI7
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
ORW  OAW  O1   O  0  1  N  N  N  -21.769  12.469  -22.253  -0.893  -1.257   1.268  OAW  ORW   1  
ORW  CAN  C1   C  0  1  N  N  N  -21.743  11.258  -22.653  -1.000  -0.416   0.397  CAN  ORW   2  
ORW  N    N1   N  0  1  N  N  N  -20.822  10.321  -22.156   0.090  -0.005  -0.281  N    ORW   3  
ORW  CA   C2   C  0  1  N  N  S  -19.817  10.811  -21.230   1.404  -0.572   0.032  CA   ORW   4  
ORW  CB   C3   C  0  1  N  N  N  -18.872   9.735  -20.682   1.594  -1.877  -0.743  CB   ORW   5  
ORW  CG   C4   C  0  1  N  N  N  -19.531   8.829  -19.628   0.602  -2.923  -0.232  CG   ORW   6  
ORW  CD2  C5   C  0  1  N  N  N  -19.946   9.555  -18.335   0.706  -4.186  -1.090  CD2  ORW   7  
ORW  CD1  C6   C  0  1  N  N  N  -18.584   7.678  -19.271   0.926  -3.266   1.223  CD1  ORW   8  
ORW  C    C7   C  0  1  N  N  N  -18.926  11.854  -21.929   2.480   0.407  -0.360  C    ORW   9  
ORW  O    O2   O  0  1  N  N  N  -18.473  11.638  -23.015   2.232   1.299  -1.144  O    ORW  10  
ORW  NAE  N2   N  0  1  N  N  N  -18.656  13.033  -21.284   3.718   0.292   0.160  NAE  ORW  11  
ORW  CAF  C8   C  0  1  N  N  N  -19.152  13.448  -19.968   4.045  -0.842   1.028  CAF  ORW  12  
ORW  NAC  N3   N  0  1  N  N  N  -17.953  14.021  -21.941   4.692   1.257  -0.130  NAC  ORW  13  
ORW  CAD  C9   C  0  1  N  N  N  -18.736  14.938  -22.745   5.637   1.037  -1.227  CAD  ORW  14  
ORW  CAB  C10  C  0  1  N  N  N  -16.613  14.131  -21.691   4.760   2.406   0.613  CAB  ORW  15  
ORW  NAA  N4   N  0  1  N  N  N  -15.836  15.021  -22.070   5.659   3.297   0.346  NAA  ORW  16  
ORW  NAO  N5   N  0  1  N  N  N  -22.534  10.777  -23.665  -2.210   0.102   0.105  NAO  ORW  17  
ORW  CAP  C11  C  0  1  N  N  N  -23.414  11.617  -24.489  -3.396  -0.349   0.838  CAP  ORW  18  
ORW  CAQ  C12  C  0  1  Y  N  N  -24.771  11.974  -23.882  -4.611   0.379   0.323  CAQ  ORW  19  
ORW  CAV  C13  C  0  1  Y  N  N  -25.441  13.107  -24.379  -4.992   1.578   0.896  CAV  ORW  20  
ORW  CAU  C14  C  0  1  Y  N  N  -26.684  13.485  -23.856  -6.107   2.246   0.424  CAU  ORW  21  
ORW  CAT  C15  C  0  1  Y  N  N  -27.270  12.730  -22.814  -6.840   1.714  -0.620  CAT  ORW  22  
ORW  CAS  C16  C  0  1  Y  N  N  -26.607  11.593  -22.288  -6.459   0.516  -1.193  CAS  ORW  23  
ORW  CAR  C17  C  0  1  Y  N  N  -25.360  11.229  -22.837  -5.342  -0.150  -0.724  CAR  ORW  24  
ORW  H1   H1   H  0  1  N  N  N  -20.857   9.359  -22.428   0.004   0.666  -0.976  H1   ORW  25  
ORW  H2   H2   H  0  1  N  N  N  -20.314  11.299  -20.379   1.467  -0.772   1.102  H2   ORW  26  
ORW  H3   H3   H  0  1  N  N  N  -18.533   9.108  -21.520   1.419  -1.698  -1.804  H3   ORW  27  
ORW  H4   H4   H  0  1  N  N  N  -18.005  10.232  -20.223   2.612  -2.240  -0.599  H4   ORW  28  
ORW  H5   H5   H  0  1  N  N  N  -20.437   8.395  -20.076  -0.411  -2.524  -0.294  H5   ORW  29  
ORW  H6   H6   H  0  1  N  N  N  -20.406   8.836  -17.641   1.718  -4.585  -1.028  H6   ORW  30  
ORW  H7   H7   H  0  1  N  N  N  -19.058  10.002  -17.864  -0.001  -4.932  -0.726  H7   ORW  31  
ORW  H8   H8   H  0  1  N  N  N  -20.671  10.347  -18.576   0.475  -3.942  -2.126  H8   ORW  32  
ORW  H9   H9   H  0  1  N  N  N  -19.058   7.032  -18.517   0.852  -2.366   1.834  H9   ORW  33  
ORW  H10  H10  H  0  1  N  N  N  -18.367   7.089  -20.174   0.219  -4.012   1.587  H10  ORW  34  
ORW  H11  H11  H  0  1  N  N  N  -17.647   8.087  -18.866   1.939  -3.665   1.285  H11  ORW  35  
ORW  H12  H12  H  0  1  N  N  N  -19.700  12.615  -19.503   4.421  -1.666   0.422  H12  ORW  36  
ORW  H13  H13  H  0  1  N  N  N  -18.303  13.730  -19.328   4.809  -0.541   1.746  H13  ORW  37  
ORW  H14  H14  H  0  1  N  N  N  -19.825  14.310  -20.085   3.150  -1.161   1.562  H14  ORW  38  
ORW  H15  H15  H  0  1  N  N  N  -19.783  14.601  -22.772   6.521   0.523  -0.848  H15  ORW  39  
ORW  H16  H16  H  0  1  N  N  N  -18.686  15.945  -22.305   5.165   0.427  -1.997  H16  ORW  40  
ORW  H17  H17  H  0  1  N  N  N  -18.333  14.964  -23.768   5.930   1.997  -1.652  H17  ORW  41  
ORW  H18  H18  H  0  1  N  N  N  -16.178  13.347  -21.090   4.063   2.568   1.422  H18  ORW  42  
ORW  H19  H19  H  0  1  N  N  N  -14.902  14.865  -21.748   5.707   4.110   0.872  H19  ORW  43  
ORW  H20  H20  H  0  1  N  N  N  -22.510   9.795  -23.853  -2.296   0.773  -0.590  H20  ORW  44  
ORW  H21  H21  H  0  1  N  N  N  -23.599  11.084  -25.433  -3.526  -1.422   0.693  H21  ORW  45  
ORW  H22  H22  H  0  1  N  N  N  -22.882  12.557  -24.697  -3.269  -0.139   1.900  H22  ORW  46  
ORW  H23  H23  H  0  1  N  N  N  -24.993  13.690  -25.170  -4.419   1.993   1.711  H23  ORW  47  
ORW  H24  H24  H  0  1  N  N  N  -27.194  14.352  -24.248  -6.404   3.183   0.871  H24  ORW  48  
ORW  H25  H25  H  0  1  N  N  N  -28.230  13.022  -22.416  -7.711   2.236  -0.988  H25  ORW  49  
ORW  H26  H26  H  0  1  N  N  N  -27.046  11.019  -21.486  -7.032   0.100  -2.009  H26  ORW  50  
ORW  H27  H27  H  0  1  N  N  N  -24.845  10.362  -22.450  -5.042  -1.085  -1.174  H27  ORW  51  
#   #
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
ORW  CAP  CAQ  SING  N  N   1  
ORW  CAP  NAO  SING  N  N   2  
ORW  CAV  CAQ  DOUB  Y  N   3  
ORW  CAV  CAU  SING  Y  N   4  
ORW  CAQ  CAR  SING  Y  N   5  
ORW  CAU  CAT  DOUB  Y  N   6  
ORW  NAO  CAN  SING  N  N   7  
ORW  O    C    DOUB  N  N   8  
ORW  CAR  CAS  DOUB  Y  N   9  
ORW  CAT  CAS  SING  Y  N  10  
ORW  CAD  NAC  SING  N  N  11  
ORW  CAN  OAW  DOUB  N  N  12  
ORW  CAN  N    SING  N  N  13  
ORW  N    CA   SING  N  N  14  
ORW  NAA  CAB  DOUB  N  N  15  
ORW  NAC  CAB  SING  N  N  16  
ORW  NAC  NAE  SING  N  N  17  
ORW  C    NAE  SING  N  N  18  
ORW  C    CA   SING  N  N  19  
ORW  NAE  CAF  SING  N  N  20  
ORW  CA   CB   SING  N  N  21  
ORW  CB   CG   SING  N  N  22  
ORW  CG   CD1  SING  N  N  23  
ORW  CG   CD2  SING  N  N  24  
ORW  N    H1   SING  N  N  25  
ORW  CA   H2   SING  N  N  26  
ORW  CB   H3   SING  N  N  27  
ORW  CB   H4   SING  N  N  28  
ORW  CG   H5   SING  N  N  29  
ORW  CD2  H6   SING  N  N  30  
ORW  CD2  H7   SING  N  N  31  
ORW  CD2  H8   SING  N  N  32  
ORW  CD1  H9   SING  N  N  33  
ORW  CD1  H10  SING  N  N  34  
ORW  CD1  H11  SING  N  N  35  
ORW  CAF  H12  SING  N  N  36  
ORW  CAF  H13  SING  N  N  37  
ORW  CAF  H14  SING  N  N  38  
ORW  CAD  H15  SING  N  N  39  
ORW  CAD  H16  SING  N  N  40  
ORW  CAD  H17  SING  N  N  41  
ORW  CAB  H18  SING  N  N  42  
ORW  NAA  H19  SING  N  N  43  
ORW  NAO  H20  SING  N  N  44  
ORW  CAP  H21  SING  N  N  45  
ORW  CAP  H22  SING  N  N  46  
ORW  CAV  H23  SING  N  N  47  
ORW  CAU  H24  SING  N  N  48  
ORW  CAT  H25  SING  N  N  49  
ORW  CAS  H26  SING  N  N  50  
ORW  CAR  H27  SING  N  N  51  
#   #
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
ORW  InChI             InChI                 1.03   "InChI=1S/C17H27N5O2/c1-13(2)10-15(16(23)22(4)21(3)12-18)20-17(24)19-11-14-8-6-5-7-9-14/h5-9,12-13,15,18H,10-11H2,1-4H3,(H2,19,20,24)/b18-12-/t15-/m0/s1"  
ORW  InChIKey          InChI                 1.03   DZXGVGCCLHWTMQ-BRYHAGSVSA-N  
ORW  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C=N"  
ORW  SMILES            CACTVS                3.385  "CC(C)C[CH](NC(=O)NCc1ccccc1)C(=O)N(C)N(C)C=N"  
ORW  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "[H]/N=C\N(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)NCc1ccccc1"  
ORW  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CC(C(=O)N(C)N(C)C=N)NC(=O)NCc1ccccc1"  
#
_pdbx_chem_comp_identifier.comp_id          ORW
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)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
ORW  "Create component"  2020-04-01  PDBE  
ORW  "Initial release"   2020-12-16  RCSB  
##
