data_VWJ
#

_chem_comp.id                                   VWJ
_chem_comp.name                                 "N-(propan-2-yl)-1H-benzimidazol-2-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H13 N3"
_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                       175.230
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VWJ
_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       5RLV
_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
VWJ  N1   N1   N  0  1  N  N  N   -9.790  -1.012  -75.690  -2.070  -0.768   0.004  N1   VWJ   1  
VWJ  N3   N2   N  0  1  Y  N  N   -9.285   1.218  -76.286  -0.169   0.740   0.208  N3   VWJ   2  
VWJ  C4   C1   C  0  1  Y  N  N   -8.937  -0.092  -76.192  -0.718  -0.495   0.016  C4   VWJ   3  
VWJ  C5   C2   C  0  1  Y  N  N   -7.214   0.900  -76.981   1.443  -0.772  -0.092  C5   VWJ   4  
VWJ  C6   C3   C  0  1  Y  N  N   -5.967   1.239  -77.493   2.756  -1.234  -0.207  C6   VWJ   5  
VWJ  C7   C4   C  0  1  Y  N  N   -5.745   2.557  -77.811   3.805  -0.349  -0.088  C7   VWJ   6  
VWJ  C8   C5   C  0  1  Y  N  N   -6.729   3.526  -77.628   3.566   0.999   0.134  C8   VWJ   7  
VWJ  C10  C6   C  0  1  Y  N  N   -8.191   1.884  -76.803   1.207   0.592   0.144  C10  VWJ   8  
VWJ  C1   C7   C  0  1  N  N  N   -8.946  -3.317  -75.672  -3.308   1.007  -1.136  C1   VWJ   9  
VWJ  C2   C8   C  0  1  N  N  N  -10.003  -2.370  -76.209  -3.037   0.315   0.201  C2   VWJ  10  
VWJ  C3   C9   C  0  1  N  N  N  -10.063  -2.371  -77.727  -4.344  -0.262   0.750  C3   VWJ  11  
VWJ  N2   N3   N  0  1  Y  N  N   -7.700  -0.339  -76.575   0.230  -1.383  -0.155  N2   VWJ  12  
VWJ  C9   C10  C  0  1  Y  N  N   -7.969   3.211  -77.122   2.274   1.470   0.255  C9   VWJ  13  
VWJ  H1   H1   H  0  1  N  N  N  -10.690  -0.577  -75.718  -2.380  -1.675  -0.140  H1   VWJ  14  
VWJ  H2   H2   H  0  1  N  N  N  -10.163   1.622  -76.030  -0.652   1.568   0.357  H2   VWJ  15  
VWJ  H3   H3   H  0  1  N  N  N   -5.200   0.493  -77.636   2.948  -2.281  -0.388  H3   VWJ  16  
VWJ  H4   H4   H  0  1  N  N  N   -4.786   2.849  -78.212   4.820  -0.705  -0.181  H4   VWJ  17  
VWJ  H5   H5   H  0  1  N  N  N   -6.513   4.551  -77.890   4.397   1.683   0.226  H5   VWJ  18  
VWJ  H6   H6   H  0  1  N  N  N   -8.943  -3.279  -74.573  -4.028   1.812  -0.989  H6   VWJ  19  
VWJ  H7   H7   H  0  1  N  N  N   -9.170  -4.342  -76.003  -2.377   1.418  -1.527  H7   VWJ  20  
VWJ  H8   H8   H  0  1  N  N  N   -7.958  -3.017  -76.052  -3.712   0.284  -1.845  H8   VWJ  21  
VWJ  H9   H9   H  0  1  N  N  N  -10.978  -2.724  -75.842  -2.634   1.038   0.910  H9   VWJ  22  
VWJ  H10  H10  H  0  1  N  N  N  -10.223  -3.398  -78.087  -4.151  -0.756   1.703  H10  VWJ  23  
VWJ  H11  H11  H  0  1  N  N  N  -10.893  -1.732  -78.061  -5.063   0.543   0.897  H11  VWJ  24  
VWJ  H12  H12  H  0  1  N  N  N   -9.116  -1.984  -78.132  -4.747  -0.986   0.041  H12  VWJ  25  
VWJ  H14  H14  H  0  1  N  N  N   -8.731   3.963  -76.981   2.095   2.519   0.437  H14  VWJ  26  
#   #
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
VWJ  C7   C8   DOUB  Y  N   1  
VWJ  C7   C6   SING  Y  N   2  
VWJ  C3   C2   SING  N  N   3  
VWJ  C8   C9   SING  Y  N   4  
VWJ  C6   C5   DOUB  Y  N   5  
VWJ  C9   C10  DOUB  Y  N   6  
VWJ  C5   C10  SING  Y  N   7  
VWJ  C5   N2   SING  Y  N   8  
VWJ  C10  N3   SING  Y  N   9  
VWJ  N2   C4   DOUB  Y  N  10  
VWJ  N3   C4   SING  Y  N  11  
VWJ  C2   N1   SING  N  N  12  
VWJ  C2   C1   SING  N  N  13  
VWJ  C4   N1   SING  N  N  14  
VWJ  N1   H1   SING  N  N  15  
VWJ  N3   H2   SING  N  N  16  
VWJ  C6   H3   SING  N  N  17  
VWJ  C7   H4   SING  N  N  18  
VWJ  C8   H5   SING  N  N  19  
VWJ  C1   H6   SING  N  N  20  
VWJ  C1   H7   SING  N  N  21  
VWJ  C1   H8   SING  N  N  22  
VWJ  C2   H9   SING  N  N  23  
VWJ  C3   H10  SING  N  N  24  
VWJ  C3   H11  SING  N  N  25  
VWJ  C3   H12  SING  N  N  26  
VWJ  C9   H14  SING  N  N  27  
#   #
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
VWJ  SMILES            ACDLabs               12.01  "N(c1nc2c(n1)cccc2)C(C)C"  
VWJ  InChI             InChI                 1.03   "InChI=1S/C10H13N3/c1-7(2)11-10-12-8-5-3-4-6-9(8)13-10/h3-7H,1-2H3,(H2,11,12,13)"  
VWJ  InChIKey          InChI                 1.03   KRNAPWQWOXYDPY-UHFFFAOYSA-N  
VWJ  SMILES_CANONICAL  CACTVS                3.385  "CC(C)Nc1[nH]c2ccccc2n1"  
VWJ  SMILES            CACTVS                3.385  "CC(C)Nc1[nH]c2ccccc2n1"  
VWJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)Nc1[nH]c2ccccc2n1"  
VWJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)Nc1[nH]c2ccccc2n1"  
#   #
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
VWJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "N-(propan-2-yl)-1H-benzimidazol-2-amine"  
VWJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-propan-2-yl-1~{H}-benzimidazol-2-amine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VWJ  "Create component"  2020-09-17  RCSB  
VWJ  "Initial release"   2020-09-30  RCSB  
##
