data_NV2
#

_chem_comp.id                                   NV2
_chem_comp.name                                 "5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H30 N4 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-12-16
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       426.509
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    NV2
_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       6TPZ
_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
NV2  C15  C1   C  0  1  N  N  N  -0.999  10.587  -25.215  -1.547  -1.653  -3.786  C15  NV2   1  
NV2  C20  C2   C  0  1  Y  N  N  -4.390   8.312  -22.155  -0.778   0.581   0.240  C20  NV2   2  
NV2  C22  C3   C  0  1  Y  N  N  -3.544   6.325  -22.102   1.395   0.704   0.372  C22  NV2   3  
NV2  C26  C4   C  0  1  Y  N  N  -2.448   4.674  -24.052   3.386  -1.232   0.245  C26  NV2   4  
NV2  C28  C5   C  0  1  Y  N  N  -2.924   5.920  -24.411   2.065  -1.608   0.125  C28  NV2   5  
NV2  C01  C6   C  0  1  N  N  N  -7.352   7.552  -26.045  -3.810  -3.483   1.970  C01  NV2   6  
NV2  O05  O1   O  0  1  N  N  N  -6.400   8.046  -25.115  -2.841  -3.266   0.942  O05  NV2   7  
NV2  C06  C7   C  0  1  N  N  N  -5.117   8.207  -25.685  -2.138  -2.027   1.058  C06  NV2   8  
NV2  C09  C8   C  0  1  N  N  N  -4.192   8.869  -24.673  -1.133  -1.902  -0.089  C09  NV2   9  
NV2  C11  C9   C  0  1  N  N  N  -2.872   9.186  -25.347  -1.885  -1.798  -1.417  C11  NV2  10  
NV2  O14  O2   O  0  1  N  N  N  -2.185  10.144  -24.578  -0.946  -1.751  -2.494  O14  NV2  11  
NV2  N19  N1   N  0  1  Y  N  N  -4.015   8.024  -23.452  -0.317  -0.701   0.106  N19  NV2  12  
NV2  N21  N2   N  0  1  Y  N  N  -4.137   7.319  -21.317   0.233   1.402   0.393  N21  NV2  13  
NV2  C23  C10  C  0  1  Y  N  N  -3.062   5.062  -21.752   2.739   1.075   0.489  C23  NV2  14  
NV2  C25  C11  C  0  1  Y  N  N  -2.505   4.225  -22.731   3.724   0.108   0.427  C25  NV2  15  
NV2  C30  C12  C  0  1  Y  N  N  -3.468   6.730  -23.426   1.064  -0.650   0.189  C30  NV2  16  
NV2  N31  N3   N  0  1  N  N  N  -2.018   2.966  -22.408   5.069   0.475   0.548  N31  NV2  17  
NV2  C32  C13  C  0  1  N  N  N  -2.505   1.838  -23.207   5.433   1.479  -0.462  C32  NV2  18  
NV2  C35  C14  C  0  1  N  N  N  -1.631   0.630  -22.999   6.892   1.896  -0.256  C35  NV2  19  
NV2  O38  O3   O  0  1  N  N  N  -1.545   0.281  -21.626   7.727   0.737  -0.318  O38  NV2  20  
NV2  C39  C15  C  0  1  N  N  N  -0.971   1.355  -20.895   7.400  -0.261   0.653  C39  NV2  21  
NV2  C42  C16  C  0  1  N  N  N  -1.810   2.607  -20.995   5.947  -0.700   0.456  C42  NV2  22  
NV2  C45  C17  C  0  1  N  N  N  -4.998   9.569  -21.751  -2.200   0.981   0.210  C45  NV2  23  
NV2  C46  C18  C  0  1  N  N  N  -6.132   9.580  -20.878  -2.949   1.040   1.408  C46  NV2  24  
NV2  C48  C19  C  0  1  N  N  N  -6.722  10.726  -20.490  -4.257   1.411   1.352  C48  NV2  25  
NV2  C49  C20  C  0  1  N  N  N  -7.918  10.739  -19.587  -5.080   1.484   2.613  C49  NV2  26  
NV2  C53  C21  C  0  1  N  N  N  -6.198  12.001  -20.939  -4.835   1.727   0.110  C53  NV2  27  
NV2  O54  O4   O  0  1  N  N  N  -6.683  13.086  -20.645  -6.007   2.061   0.054  O54  NV2  28  
NV2  N55  N4   N  0  1  N  N  N  -5.073  11.954  -21.768  -4.104   1.664  -1.018  N55  NV2  29  
NV2  C56  C22  C  0  1  N  N  N  -4.520  13.228  -22.236  -4.728   1.999  -2.301  C56  NV2  30  
NV2  C60  C23  C  0  1  N  N  N  -4.505  10.772  -22.146  -2.805   1.304  -0.985  C60  NV2  31  
NV2  H1   H1   H  0  1  N  N  N  -0.497  11.332  -24.580  -0.768  -1.623  -4.548  H1   NV2  32  
NV2  H2   H2   H  0  1  N  N  N  -0.328   9.731  -25.376  -2.187  -2.519  -3.955  H2   NV2  33  
NV2  H3   H3   H  0  1  N  N  N  -1.251  11.042  -26.184  -2.145  -0.743  -3.841  H3   NV2  34  
NV2  H4   H4   H  0  1  N  N  N  -2.022   4.033  -24.810   4.163  -1.980   0.199  H4   NV2  35  
NV2  H5   H5   H  0  1  N  N  N  -2.874   6.256  -25.436   1.810  -2.648  -0.019  H5   NV2  36  
NV2  H6   H6   H  0  1  N  N  N  -8.329   7.446  -25.550  -3.315  -3.483   2.941  H6   NV2  37  
NV2  H7   H7   H  0  1  N  N  N  -7.442   8.255  -26.886  -4.554  -2.687   1.941  H7   NV2  38  
NV2  H8   H8   H  0  1  N  N  N  -7.023   6.572  -26.420  -4.299  -4.444   1.811  H8   NV2  39  
NV2  H9   H9   H  0  1  N  N  N  -4.713   7.222  -25.962  -2.848  -1.201   1.010  H9   NV2  40  
NV2  H10  H10  H  0  1  N  N  N  -5.191   8.839  -26.582  -1.609  -1.997   2.010  H10  NV2  41  
NV2  H11  H11  H  0  1  N  N  N  -4.653   9.820  -24.368  -0.488  -2.780  -0.104  H11  NV2  42  
NV2  H12  H12  H  0  1  N  N  N  -2.267   8.270  -25.423  -2.532  -2.667  -1.538  H12  NV2  43  
NV2  H13  H13  H  0  1  N  N  N  -3.059   9.586  -26.354  -2.489  -0.891  -1.423  H13  NV2  44  
NV2  H14  H14  H  0  1  N  N  N  -3.118   4.729  -20.726   3.005   2.112   0.628  H14  NV2  45  
NV2  H15  H15  H  0  1  N  N  N  -2.492   2.116  -24.271   5.314   1.053  -1.458  H15  NV2  46  
NV2  H16  H16  H  0  1  N  N  N  -3.534   1.597  -22.904   4.787   2.351  -0.359  H16  NV2  47  
NV2  H17  H17  H  0  1  N  N  N  -2.054  -0.218  -23.558   7.184   2.597  -1.038  H17  NV2  48  
NV2  H18  H18  H  0  1  N  N  N  -0.621   0.850  -23.376   7.000   2.371   0.719  H18  NV2  49  
NV2  H19  H19  H  0  1  N  N  N  -0.889   1.064  -19.837   8.060  -1.120   0.529  H19  NV2  50  
NV2  H20  H20  H  0  1  N  N  N   0.032   1.564  -21.296   7.524   0.151   1.655  H20  NV2  51  
NV2  H21  H21  H  0  1  N  N  N  -1.294   3.432  -20.482   5.675  -1.418   1.230  H21  NV2  52  
NV2  H22  H22  H  0  1  N  N  N  -2.785   2.431  -20.517   5.836  -1.161  -0.525  H22  NV2  53  
NV2  H23  H23  H  0  1  N  N  N  -6.526   8.641  -20.520  -2.489   0.794   2.354  H23  NV2  54  
NV2  H24  H24  H  0  1  N  N  N  -8.197   9.706  -19.333  -5.004   2.484   3.039  H24  NV2  55  
NV2  H25  H25  H  0  1  N  N  N  -7.676  11.290  -18.666  -6.122   1.266   2.380  H25  NV2  56  
NV2  H26  H26  H  0  1  N  N  N  -8.758  11.231  -20.099  -4.708   0.754   3.332  H26  NV2  57  
NV2  H27  H27  H  0  1  N  N  N  -5.113  14.059  -21.825  -5.771   2.269  -2.139  H27  NV2  58  
NV2  H28  H28  H  0  1  N  N  N  -3.477  13.320  -21.900  -4.201   2.839  -2.754  H28  NV2  59  
NV2  H29  H29  H  0  1  N  N  N  -4.555  13.261  -23.335  -4.676   1.137  -2.966  H29  NV2  60  
NV2  H30  H30  H  0  1  N  N  N  -3.632  10.794  -22.782  -2.237   1.260  -1.903  H30  NV2  61  
#   #
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
NV2  C01  O05  SING  N  N   1  
NV2  C06  O05  SING  N  N   2  
NV2  C06  C09  SING  N  N   3  
NV2  C11  C09  SING  N  N   4  
NV2  C11  O14  SING  N  N   5  
NV2  C15  O14  SING  N  N   6  
NV2  C09  N19  SING  N  N   7  
NV2  C28  C26  DOUB  Y  N   8  
NV2  C28  C30  SING  Y  N   9  
NV2  C26  C25  SING  Y  N  10  
NV2  N19  C30  SING  Y  N  11  
NV2  N19  C20  SING  Y  N  12  
NV2  C30  C22  DOUB  Y  N  13  
NV2  C32  C35  SING  N  N  14  
NV2  C32  N31  SING  N  N  15  
NV2  C35  O38  SING  N  N  16  
NV2  C25  N31  SING  N  N  17  
NV2  C25  C23  DOUB  Y  N  18  
NV2  N31  C42  SING  N  N  19  
NV2  C56  N55  SING  N  N  20  
NV2  C20  C45  SING  N  N  21  
NV2  C20  N21  DOUB  Y  N  22  
NV2  C60  N55  SING  N  N  23  
NV2  C60  C45  DOUB  N  N  24  
NV2  C22  C23  SING  Y  N  25  
NV2  C22  N21  SING  Y  N  26  
NV2  N55  C53  SING  N  N  27  
NV2  C45  C46  SING  N  N  28  
NV2  O38  C39  SING  N  N  29  
NV2  C42  C39  SING  N  N  30  
NV2  C53  O54  DOUB  N  N  31  
NV2  C53  C48  SING  N  N  32  
NV2  C46  C48  DOUB  N  N  33  
NV2  C48  C49  SING  N  N  34  
NV2  C15  H1   SING  N  N  35  
NV2  C15  H2   SING  N  N  36  
NV2  C15  H3   SING  N  N  37  
NV2  C26  H4   SING  N  N  38  
NV2  C28  H5   SING  N  N  39  
NV2  C01  H6   SING  N  N  40  
NV2  C01  H7   SING  N  N  41  
NV2  C01  H8   SING  N  N  42  
NV2  C06  H9   SING  N  N  43  
NV2  C06  H10  SING  N  N  44  
NV2  C09  H11  SING  N  N  45  
NV2  C11  H12  SING  N  N  46  
NV2  C11  H13  SING  N  N  47  
NV2  C23  H14  SING  N  N  48  
NV2  C32  H15  SING  N  N  49  
NV2  C32  H16  SING  N  N  50  
NV2  C35  H17  SING  N  N  51  
NV2  C35  H18  SING  N  N  52  
NV2  C39  H19  SING  N  N  53  
NV2  C39  H20  SING  N  N  54  
NV2  C42  H21  SING  N  N  55  
NV2  C42  H22  SING  N  N  56  
NV2  C46  H23  SING  N  N  57  
NV2  C49  H24  SING  N  N  58  
NV2  C49  H25  SING  N  N  59  
NV2  C49  H26  SING  N  N  60  
NV2  C56  H27  SING  N  N  61  
NV2  C56  H28  SING  N  N  62  
NV2  C56  H29  SING  N  N  63  
NV2  C60  H30  SING  N  N  64  
#   #
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
NV2  InChI             InChI                 1.03   "InChI=1S/C23H30N4O4/c1-16-11-17(13-25(2)23(16)28)22-24-20-12-18(26-7-9-31-10-8-26)5-6-21(20)27(22)19(14-29-3)15-30-4/h5-6,11-13,19H,7-10,14-15H2,1-4H3"  
NV2  InChIKey          InChI                 1.03   DDSHVVXWYKDTTQ-UHFFFAOYSA-N  
NV2  SMILES_CANONICAL  CACTVS                3.385  "COCC(COC)n1c2ccc(cc2nc1C3=CN(C)C(=O)C(=C3)C)N4CCOCC4"  
NV2  SMILES            CACTVS                3.385  "COCC(COC)n1c2ccc(cc2nc1C3=CN(C)C(=O)C(=C3)C)N4CCOCC4"  
NV2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2C(COC)COC)N4CCOCC4"  
NV2  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2C(COC)COC)N4CCOCC4"  
#
_pdbx_chem_comp_identifier.comp_id          NV2
_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       "5-[1-(1,3-dimethoxypropan-2-yl)-5-morpholin-4-yl-benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
NV2  "Create component"  2019-12-16  PDBE  
NV2  "Initial release"   2020-01-15  RCSB  
NV2  "Modify synonyms"   2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     NV2
_pdbx_chem_comp_synonyms.name        "5-(1-(1,3-dimethoxypropan-2-yl)-5-morpholino-1H-benzo[d]imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
