data_UVJ
#

_chem_comp.id                                   UVJ
_chem_comp.name                                 "3-(2-methyl-1H-benzimidazol-1-yl)propanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C11 H13 N3 O"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-02
_chem_comp.pdbx_modified_date                   2020-06-12
_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                       203.240
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UVJ
_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       5RK8
_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
UVJ  N1   N1   N  0  1  Y  N  N  -19.382  13.426  25.962  -0.118  -0.543  -0.334  N1   UVJ   1  
UVJ  C4   C1   C  0  1  Y  N  N  -23.148  11.850  26.516  -3.707   1.405   0.223  C4   UVJ   2  
UVJ  C5   C2   C  0  1  Y  N  N  -22.633  12.599  27.596  -2.644   2.210  -0.158  C5   UVJ   3  
UVJ  C6   C3   C  0  1  Y  N  N  -21.366  13.160  27.545  -1.391   1.666  -0.354  C6   UVJ   4  
UVJ  C7   C4   C  0  1  Y  N  N  -20.638  12.963  26.380  -1.203   0.300  -0.199  C7   UVJ   5  
UVJ  C8   C5   C  0  1  N  N  N  -18.470  14.232  26.748   1.242  -0.153  -0.715  C8   UVJ   6  
UVJ  C10  C6   C  0  1  N  N  N  -17.273  16.415  26.636   3.445   0.587   0.150  C10  UVJ   7  
UVJ  N    N2   N  0  1  Y  N  N  -20.217  12.187  24.248  -1.810  -1.786   0.261  N    UVJ   8  
UVJ  C    C7   C  0  1  N  N  N  -17.985  13.272  23.873   0.324  -3.033  -0.060  C    UVJ   9  
UVJ  O    O1   O  0  1  N  N  N  -16.688  17.150  25.877   3.767   0.600  -1.020  O    UVJ  10  
UVJ  C1   C8   C  0  1  Y  N  N  -19.193  12.939  24.671  -0.544  -1.801  -0.042  C1   UVJ  11  
UVJ  C2   C9   C  0  1  Y  N  N  -21.144  12.194  25.295  -2.284  -0.516   0.178  C2   UVJ  12  
UVJ  C3   C10  C  0  1  Y  N  N  -22.412  11.608  25.352  -3.538   0.060   0.392  C3   UVJ  13  
UVJ  C9   C11  C  0  1  N  N  N  -18.573  15.718  26.320   2.046   0.186   0.542  C9   UVJ  14  
UVJ  N2   N3   N  0  1  N  N  N  -16.722  16.180  27.855   4.338   0.930   1.098  N2   UVJ  15  
UVJ  H1   H1   H  0  1  N  N  N  -24.148  11.449  26.592  -4.683   1.844   0.373  H1   UVJ  16  
UVJ  H2   H2   H  0  1  N  N  N  -23.238  12.738  28.480  -2.797   3.269  -0.304  H2   UVJ  17  
UVJ  H3   H3   H  0  1  N  N  N  -20.964  13.724  28.374  -0.567   2.297  -0.651  H3   UVJ  18  
UVJ  H4   H4   H  0  1  N  N  N  -18.729  14.141  27.813   1.722  -0.978  -1.242  H4   UVJ  19  
UVJ  H5   H5   H  0  1  N  N  N  -17.441  13.878  26.589   1.200   0.720  -1.366  H5   UVJ  20  
UVJ  H6   H6   H  0  1  N  N  N  -18.061  12.805  22.880   0.294  -3.483  -1.052  H6   UVJ  21  
UVJ  H7   H7   H  0  1  N  N  N  -17.910  14.364  23.760   1.350  -2.757   0.183  H7   UVJ  22  
UVJ  H8   H8   H  0  1  N  N  N  -17.090  12.894  24.388  -0.045  -3.748   0.675  H8   UVJ  23  
UVJ  H9   H9   H  0  1  N  N  N  -22.800  11.004  24.545  -4.373  -0.557   0.689  H9   UVJ  24  
UVJ  H10  H10  H  0  1  N  N  N  -19.394  16.203  26.869   1.566   1.010   1.069  H10  UVJ  25  
UVJ  H11  H11  H  0  1  N  N  N  -18.769  15.777  25.239   2.087  -0.687   1.193  H11  UVJ  26  
UVJ  H12  H12  H  0  1  N  N  N  -15.855  16.611  28.103   5.239   1.188   0.846  H12  UVJ  27  
UVJ  H13  H13  H  0  1  N  N  N  -17.184  15.576  28.504   4.081   0.920   2.034  H13  UVJ  28  
#   #
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
UVJ  C    C1   SING  N  N   1  
UVJ  N    C1   DOUB  Y  N   2  
UVJ  N    C2   SING  Y  N   3  
UVJ  C1   N1   SING  Y  N   4  
UVJ  C2   C3   DOUB  Y  N   5  
UVJ  C2   C7   SING  Y  N   6  
UVJ  C3   C4   SING  Y  N   7  
UVJ  O    C10  DOUB  N  N   8  
UVJ  N1   C7   SING  Y  N   9  
UVJ  N1   C8   SING  N  N  10  
UVJ  C9   C10  SING  N  N  11  
UVJ  C9   C8   SING  N  N  12  
UVJ  C7   C6   DOUB  Y  N  13  
UVJ  C4   C5   DOUB  Y  N  14  
UVJ  C10  N2   SING  N  N  15  
UVJ  C6   C5   SING  Y  N  16  
UVJ  C4   H1   SING  N  N  17  
UVJ  C5   H2   SING  N  N  18  
UVJ  C6   H3   SING  N  N  19  
UVJ  C8   H4   SING  N  N  20  
UVJ  C8   H5   SING  N  N  21  
UVJ  C    H6   SING  N  N  22  
UVJ  C    H7   SING  N  N  23  
UVJ  C    H8   SING  N  N  24  
UVJ  C3   H9   SING  N  N  25  
UVJ  C9   H10  SING  N  N  26  
UVJ  C9   H11  SING  N  N  27  
UVJ  N2   H12  SING  N  N  28  
UVJ  N2   H13  SING  N  N  29  
#   #
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
UVJ  SMILES            ACDLabs               12.01  "n2(c1ccccc1nc2C)CCC(N)=O"  
UVJ  InChI             InChI                 1.03   "InChI=1S/C11H13N3O/c1-8-13-9-4-2-3-5-10(9)14(8)7-6-11(12)15/h2-5H,6-7H2,1H3,(H2,12,15)"  
UVJ  InChIKey          InChI                 1.03   HZTUIHZIQKFSIL-UHFFFAOYSA-N  
UVJ  SMILES_CANONICAL  CACTVS                3.385  "Cc1nc2ccccc2n1CCC(N)=O"  
UVJ  SMILES            CACTVS                3.385  "Cc1nc2ccccc2n1CCC(N)=O"  
UVJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1nc2ccccc2n1CCC(=O)N"  
UVJ  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1nc2ccccc2n1CCC(=O)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
UVJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-(2-methyl-1H-benzimidazol-1-yl)propanamide"  
UVJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-(2-methylbenzimidazol-1-yl)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
UVJ  "Create component"  2020-06-02  RCSB  
UVJ  "Initial release"   2020-06-17  RCSB  
##
