data_VW1
#

_chem_comp.id                                   VW1
_chem_comp.name                                 "(2S)-2-(4-cyanophenoxy)propanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H10 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-17
_chem_comp.pdbx_modified_date                   2020-09-25
_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                       190.199
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VW1
_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       5RLG
_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
VW1  N1   N1   N  0  1  N  N  N  -38.158  38.790  -14.646  -5.424  -0.453   0.339  N1   VW1   1  
VW1  C4   C1   C  0  1  Y  N  N  -38.031  40.986  -10.380  -1.086   1.491  -0.325  C4   VW1   2  
VW1  C5   C2   C  0  1  Y  N  N  -38.110  40.085  -11.419  -2.438   1.265  -0.191  C5   VW1   3  
VW1  C6   C3   C  0  1  Y  N  N  -38.035  40.525  -12.733  -2.905  -0.023   0.089  C6   VW1   4  
VW1  C7   C4   C  0  1  N  N  N  -38.093  39.577  -13.812  -4.309  -0.263   0.228  C7   VW1   5  
VW1  C8   C5   C  0  1  Y  N  N  -37.901  41.882  -12.998  -1.996  -1.075   0.232  C8   VW1   6  
VW1  C10  C6   C  0  1  N  N  N  -39.929  43.667   -8.604   3.376   0.099   0.351  C10  VW1   7  
VW1  C1   C7   C  0  1  N  N  N  -37.767  44.165   -7.470   2.158  -1.294  -1.301  C1   VW1   8  
VW1  C2   C8   C  0  1  N  N  S  -38.478  43.252   -8.446   2.021  -0.428  -0.047  C2   VW1   9  
VW1  O1   O1   O  0  1  N  N  N  -37.797  43.339   -9.700   1.145   0.668  -0.320  O1   VW1  10  
VW1  C3   C9   C  0  1  Y  N  N  -37.911  42.339  -10.649  -0.187   0.441  -0.187  C3   VW1  11  
VW1  C9   C10  C  0  1  Y  N  N  -37.830  42.783  -11.961  -0.646  -0.840   0.096  C9   VW1  12  
VW1  O2   O2   O  0  1  N  N  N  -40.749  43.375   -7.726   3.599   1.290   0.310  O2   VW1  13  
VW1  N2   N2   N  0  1  N  N  N  -40.236  44.345   -9.698   4.339  -0.754   0.753  N2   VW1  14  
VW1  H5   H1   H  0  1  N  N  N  -38.063  40.638   -9.358  -0.725   2.485  -0.541  H5   VW1  15  
VW1  H6   H2   H  0  1  N  N  N  -38.231  39.032  -11.210  -3.137   2.081  -0.302  H6   VW1  16  
VW1  H7   H3   H  0  1  N  N  N  -37.853  42.230  -14.019  -2.352  -2.072   0.448  H7   VW1  17  
VW1  H1   H4   H  0  1  N  N  N  -38.269  44.120   -6.492   1.179  -1.675  -1.589  H1   VW1  18  
VW1  H2   H5   H  0  1  N  N  N  -36.721  43.841   -7.360   2.569  -0.695  -2.114  H2   VW1  19  
VW1  H3   H6   H  0  1  N  N  N  -37.793  45.198   -7.848   2.826  -2.130  -1.093  H3   VW1  20  
VW1  H4   H7   H  0  1  N  N  N  -38.441  42.221   -8.065   1.611  -1.027   0.765  H4   VW1  21  
VW1  H8   H8   H  0  1  N  N  N  -37.711  43.836  -12.168   0.057  -1.653   0.206  H8   VW1  22  
VW1  H9   H9   H  0  1  N  N  N  -41.176  44.651   -9.849   5.211  -0.416   1.009  H9   VW1  23  
VW1  H10  H10  H  0  1  N  N  N  -39.528  44.551  -10.373   4.160  -1.707   0.785  H10  VW1  24  
#   #
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
VW1  C1   C2   SING  N  N   1  
VW1  C2   O1   SING  N  N   2  
VW1  O1   C3   SING  N  N   3  
VW1  C3   C4   DOUB  Y  N   4  
VW1  C4   C5   SING  Y  N   5  
VW1  C5   C6   DOUB  Y  N   6  
VW1  C6   C7   SING  N  N   7  
VW1  C7   N1   TRIP  N  N   8  
VW1  C6   C8   SING  Y  N   9  
VW1  C8   C9   DOUB  Y  N  10  
VW1  C2   C10  SING  N  N  11  
VW1  C10  O2   DOUB  N  N  12  
VW1  C10  N2   SING  N  N  13  
VW1  C3   C9   SING  Y  N  14  
VW1  C4   H5   SING  N  N  15  
VW1  C5   H6   SING  N  N  16  
VW1  C8   H7   SING  N  N  17  
VW1  C1   H1   SING  N  N  18  
VW1  C1   H2   SING  N  N  19  
VW1  C1   H3   SING  N  N  20  
VW1  C2   H4   SING  N  N  21  
VW1  C9   H8   SING  N  N  22  
VW1  N2   H9   SING  N  N  23  
VW1  N2   H10  SING  N  N  24  
#   #
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
VW1  SMILES            ACDLabs               12.01  "N#Cc1ccc(OC(C(=O)N)C)cc1"  
VW1  InChI             InChI                 1.03   "InChI=1S/C10H10N2O2/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H2,12,13)"  
VW1  InChIKey          InChI                 1.03   JHIGQTTZYWLCKT-UHFFFAOYSA-N  
VW1  SMILES_CANONICAL  CACTVS                3.385  "C[C@H](Oc1ccc(cc1)C#N)C(N)=O"  
VW1  SMILES            CACTVS                3.385  "C[CH](Oc1ccc(cc1)C#N)C(N)=O"  
VW1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H](C(=O)N)Oc1ccc(cc1)C#N"  
VW1  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C(=O)N)Oc1ccc(cc1)C#N"  
#   #
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
VW1  "SYSTEMATIC NAME"  ACDLabs               12.01  "(2S)-2-(4-cyanophenoxy)propanamide"  
VW1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-2-(4-cyanophenoxy)propanamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VW1  "Create component"  2020-09-17  RCSB  
VW1  "Initial release"   2020-09-30  RCSB  
##
