data_JW2
#

_chem_comp.id                                   JW2
_chem_comp.name                                 "~{N}'-cyclopentyl-~{N}-(pyridin-2-ylmethyl)ethanediamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H17 N3 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-04-05
_chem_comp.pdbx_modified_date                   2019-11-22
_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                       247.293
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    JW2
_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       6R9X
_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
JW2  C2   C1   C  0  1  N  N  N   4.996  19.912  18.811   1.291   0.009  -0.238  C2   JW2   1  
JW2  C4   C2   C  0  1  N  N  N   7.262  20.821  18.999   3.692  -0.298  -0.523  C4   JW2   2  
JW2  C5   C3   C  0  1  N  N  N   8.579  20.523  18.274   4.882   0.624  -0.842  C5   JW2   3  
JW2  C6   C4   C  0  1  N  N  N   9.027  21.868  17.680   6.018   0.226   0.123  C6   JW2   4  
JW2  C7   C5   C  0  1  N  N  N   7.747  22.720  17.556   5.691  -1.237   0.511  C7   JW2   5  
JW2  C8   C6   C  0  1  N  N  N   6.996  22.332  18.840   4.146  -1.224   0.623  C8   JW2   6  
JW2  C12  C7   C  0  1  N  N  N   1.683  18.296  17.914  -2.286   1.137   0.465  C12  JW2   7  
JW2  C15  C8   C  0  1  Y  N  N   1.354  15.887  20.829  -5.290  -1.087   0.953  C15  JW2   8  
JW2  C16  C9   C  0  1  Y  N  N   0.058  15.419  20.596  -5.847  -1.003  -0.314  C16  JW2   9  
JW2  C17  C10  C  0  1  Y  N  N  -0.648  15.903  19.494  -5.222  -0.231  -1.274  C17  JW2  10  
JW2  O1   O1   O  0  1  N  N  N   4.691  20.426  19.875   1.123  -1.094  -0.715  O1   JW2  11  
JW2  N3   N1   N  0  1  N  N  N   6.236  20.044  18.305   2.539   0.500  -0.098  N3   JW2  12  
JW2  C9   C11  C  0  1  N  N  N   4.001  19.114  18.043   0.115   0.825   0.190  C9   JW2  13  
JW2  O10  O2   O  0  1  N  N  N   4.308  18.544  16.999   0.283   1.928   0.668  O10  JW2  14  
JW2  N11  N2   N  0  1  N  N  N   2.759  19.055  18.554  -1.133   0.336   0.046  N11  JW2  15  
JW2  C13  C12  C  0  1  Y  N  N   1.128  17.280  18.881  -3.555   0.368   0.198  C13  JW2  16  
JW2  C14  C13  C  0  1  Y  N  N   1.904  16.826  19.955  -4.123  -0.384   1.209  C14  JW2  17  
JW2  N18  N3   N  0  1  Y  N  N  -0.108  16.815  18.694  -4.109   0.421  -0.997  N18  JW2  18  
JW2  H1   H1   H  0  1  N  N  N   7.332  20.549  20.063   3.433  -0.890  -1.401  H1   JW2  19  
JW2  H2   H2   H  0  1  N  N  N   8.421  19.783  17.476   5.201   0.480  -1.874  H2   JW2  20  
JW2  H3   H3   H  0  1  N  N  N   9.331  20.144  18.981   4.602   1.665  -0.680  H3   JW2  21  
JW2  H4   H4   H  0  1  N  N  N   9.484  21.717  16.691   6.983   0.280  -0.382  H4   JW2  22  
JW2  H5   H5   H  0  1  N  N  N   9.751  22.359  18.347   6.013   0.867   1.004  H5   JW2  23  
JW2  H6   H6   H  0  1  N  N  N   7.980  23.795  17.536   6.016  -1.926  -0.269  H6   JW2  24  
JW2  H7   H7   H  0  1  N  N  N   7.172  22.453  16.657   6.146  -1.494   1.468  H7   JW2  25  
JW2  H8   H8   H  0  1  N  N  N   7.388  22.889  19.704   3.837  -0.819   1.587  H8   JW2  26  
JW2  H9   H9   H  0  1  N  N  N   5.919  22.529  18.735   3.745  -2.228   0.485  H9   JW2  27  
JW2  H10  H10  H  0  1  N  N  N   0.882  18.985  17.609  -2.210   1.353   1.531  H10  JW2  28  
JW2  H11  H11  H  0  1  N  N  N   2.079  17.778  17.028  -2.303   2.071  -0.095  H11  JW2  29  
JW2  H12  H12  H  0  1  N  N  N   1.922  15.527  21.674  -5.757  -1.683   1.724  H12  JW2  30  
JW2  H13  H13  H  0  1  N  N  N  -0.390  14.694  21.259  -6.757  -1.535  -0.547  H13  JW2  31  
JW2  H14  H14  H  0  1  N  N  N  -1.642  15.533  19.290  -5.649  -0.161  -2.264  H14  JW2  32  
JW2  H15  H15  H  0  1  N  N  N   6.460  19.602  17.437   2.673   1.382   0.283  H15  JW2  33  
JW2  H16  H16  H  0  1  N  N  N   2.563  19.547  19.402  -1.267  -0.545  -0.336  H16  JW2  34  
JW2  H17  H17  H  0  1  N  N  N   2.908  17.195  20.104  -3.664  -0.423   2.186  H17  JW2  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
JW2  O10  C9   DOUB  N  N   1  
JW2  C7   C6   SING  N  N   2  
JW2  C7   C8   SING  N  N   3  
JW2  C6   C5   SING  N  N   4  
JW2  C12  N11  SING  N  N   5  
JW2  C12  C13  SING  N  N   6  
JW2  C9   N11  SING  N  N   7  
JW2  C9   C2   SING  N  N   8  
JW2  C5   C4   SING  N  N   9  
JW2  N3   C2   SING  N  N  10  
JW2  N3   C4   SING  N  N  11  
JW2  N18  C13  DOUB  Y  N  12  
JW2  N18  C17  SING  Y  N  13  
JW2  C2   O1   DOUB  N  N  14  
JW2  C8   C4   SING  N  N  15  
JW2  C13  C14  SING  Y  N  16  
JW2  C17  C16  DOUB  Y  N  17  
JW2  C14  C15  DOUB  Y  N  18  
JW2  C16  C15  SING  Y  N  19  
JW2  C4   H1   SING  N  N  20  
JW2  C5   H2   SING  N  N  21  
JW2  C5   H3   SING  N  N  22  
JW2  C6   H4   SING  N  N  23  
JW2  C6   H5   SING  N  N  24  
JW2  C7   H6   SING  N  N  25  
JW2  C7   H7   SING  N  N  26  
JW2  C8   H8   SING  N  N  27  
JW2  C8   H9   SING  N  N  28  
JW2  C12  H10  SING  N  N  29  
JW2  C12  H11  SING  N  N  30  
JW2  C15  H12  SING  N  N  31  
JW2  C16  H13  SING  N  N  32  
JW2  C17  H14  SING  N  N  33  
JW2  N3   H15  SING  N  N  34  
JW2  N11  H16  SING  N  N  35  
JW2  C14  H17  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
JW2  InChI             InChI                 1.03   "InChI=1S/C13H17N3O2/c17-12(13(18)16-10-5-1-2-6-10)15-9-11-7-3-4-8-14-11/h3-4,7-8,10H,1-2,5-6,9H2,(H,15,17)(H,16,18)"  
JW2  InChIKey          InChI                 1.03   UNZKMRJPKZCKQO-UHFFFAOYSA-N  
JW2  SMILES_CANONICAL  CACTVS                3.385  "O=C(NCc1ccccn1)C(=O)NC2CCCC2"  
JW2  SMILES            CACTVS                3.385  "O=C(NCc1ccccn1)C(=O)NC2CCCC2"  
JW2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccnc(c1)CNC(=O)C(=O)NC2CCCC2"  
JW2  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccnc(c1)CNC(=O)C(=O)NC2CCCC2"  
#
_pdbx_chem_comp_identifier.comp_id          JW2
_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       "~{N}'-cyclopentyl-~{N}-(pyridin-2-ylmethyl)ethanediamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
JW2  "Create component"  2019-04-05  RCSB  
JW2  "Initial release"   2019-11-27  RCSB  
##
