data_MVQ
#

_chem_comp.id                                   MVQ
_chem_comp.name                                 "(2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C23 H27 N5 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-25
_chem_comp.pdbx_modified_date                   2020-02-28
_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                       453.557
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    MVQ
_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       6T8Q
_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
MVQ  C2   C1   C  0  1  N  N  N  79.948  -15.129  -19.044  -3.342   0.914   0.389  C2   MVQ   1  
MVQ  C4   C2   C  0  1  N  N  N  81.428  -13.152  -19.140  -5.387  -0.164   1.159  C4   MVQ   2  
MVQ  C5   C3   C  0  1  Y  N  N  82.860  -13.530  -18.914  -6.398  -1.153   0.639  C5   MVQ   3  
MVQ  C6   C4   C  0  1  Y  N  N  83.694  -12.490  -18.532  -6.216  -2.506   0.857  C6   MVQ   4  
MVQ  C7   C5   C  0  1  Y  N  N  85.047  -12.713  -18.308  -7.143  -3.414   0.380  C7   MVQ   5  
MVQ  C8   C6   C  0  1  Y  N  N  85.569  -13.986  -18.459  -8.252  -2.968  -0.315  C8   MVQ   6  
MVQ  C11  C7   C  0  1  N  N  R  79.064  -16.168  -19.696  -2.284   1.149  -0.659  C11  MVQ   7  
MVQ  C12  C8   C  0  1  N  N  N  77.634  -15.620  -19.665  -2.928   1.739  -1.931  C12  MVQ   8  
MVQ  C16  C9   C  0  1  Y  N  N  80.445  -17.008  -21.622  -0.044   1.572  -0.068  C16  MVQ   9  
MVQ  C18  C10  C  0  1  Y  N  N  82.494  -17.898  -21.624   2.164   1.503   0.385  C18  MVQ  10  
MVQ  C19  C11  C  0  1  Y  N  N  82.216  -18.052  -22.981   2.033   0.185  -0.039  C19  MVQ  11  
MVQ  C21  C12  C  0  1  N  N  N  84.274  -19.050  -23.391   4.280  -0.217   0.323  C21  MVQ  12  
MVQ  N22  N1   N  0  1  N  N  N  84.641  -18.951  -22.042   4.485   1.056   0.747  N22  MVQ  13  
MVQ  C23  C13  C  0  1  N  N  N  85.953  -19.472  -21.581   5.826   1.477   1.161  C23  MVQ  14  
MVQ  C24  C14  C  0  1  N  N  N  83.765  -18.368  -21.147   3.465   1.934   0.794  C24  MVQ  15  
MVQ  O25  O1   O  0  1  N  N  N  83.988  -18.227  -19.950   3.647   3.077   1.178  O25  MVQ  16  
MVQ  C27  C15  C  0  1  N  N  N  84.545  -20.975  -24.953   4.930  -2.610   0.433  C27  MVQ  17  
MVQ  O29  O2   O  0  1  N  N  N  85.673  -20.623  -27.081   6.758  -3.383  -0.947  O29  MVQ  18  
MVQ  C30  C16  C  0  1  N  N  N  86.217  -19.350  -26.713   7.299  -2.072  -1.125  C30  MVQ  19  
MVQ  C31  C17  C  0  1  N  N  N  85.252  -18.699  -25.709   6.168  -1.042  -1.061  C31  MVQ  20  
MVQ  O1   O3   O  0  1  N  N  N  80.025  -15.156  -17.831  -3.283   1.495   1.451  O1   MVQ  21  
MVQ  N3   N2   N  0  1  N  N  N  80.603  -14.191  -19.767  -4.356   0.061   0.143  N3   MVQ  22  
MVQ  C9   C18  C  0  1  Y  N  N  84.737  -15.036  -18.841  -8.434  -1.615  -0.533  C9   MVQ  23  
MVQ  C10  C19  C  0  1  Y  N  N  83.379  -14.811  -19.069  -7.510  -0.707  -0.051  C10  MVQ  24  
MVQ  C13  C20  C  0  1  N  N  N  76.988  -16.290  -20.901  -2.687   3.263  -1.770  C13  MVQ  25  
MVQ  C14  C21  C  0  1  N  N  N  78.125  -16.086  -21.911  -1.296   3.290  -1.091  C14  MVQ  26  
MVQ  N15  N3   N  0  1  N  N  N  79.316  -16.447  -21.114  -1.303   2.135  -0.169  N15  MVQ  27  
MVQ  N17  N4   N  0  1  Y  N  N  81.485  -17.327  -20.950   1.009   2.191   0.345  N17  MVQ  28  
MVQ  N20  N5   N  0  1  N  N  N  83.111  -18.609  -23.801   3.104  -0.629  -0.054  N20  MVQ  29  
MVQ  C26  C22  C  0  1  N  N  N  85.142  -19.639  -24.491   5.443  -1.175   0.282  C26  MVQ  30  
MVQ  C28  C23  C  0  1  N  N  N  85.500  -21.560  -26.000   6.108  -3.580   0.311  C28  MVQ  31  
MVQ  S32  S1   S  0  1  Y  N  N  80.626  -17.410  -23.316   0.350  -0.091  -0.479  S32  MVQ  32  
MVQ  H1   H1   H  0  1  N  N  N  81.408  -12.263  -19.788  -5.885   0.779   1.385  H1   MVQ  33  
MVQ  H2   H2   H  0  1  N  N  N  80.983  -12.905  -18.165  -4.925  -0.558   2.064  H2   MVQ  34  
MVQ  H3   H3   H  0  1  N  N  N  83.288  -11.497  -18.407  -5.350  -2.854   1.399  H3   MVQ  35  
MVQ  H4   H4   H  0  1  N  N  N  85.690  -11.895  -18.017  -7.001  -4.471   0.549  H4   MVQ  36  
MVQ  H5   H5   H  0  1  N  N  N  86.619  -14.165  -18.281  -8.976  -3.678  -0.688  H5   MVQ  37  
MVQ  H6   H6   H  0  1  N  N  N  79.106  -17.101  -19.115  -1.783   0.211  -0.898  H6   MVQ  38  
MVQ  H7   H7   H  0  1  N  N  N  77.627  -14.524  -19.758  -2.430   1.363  -2.825  H7   MVQ  39  
MVQ  H8   H8   H  0  1  N  N  N  77.117  -15.912  -18.739  -3.994   1.516  -1.963  H8   MVQ  40  
MVQ  H9   H9   H  0  1  N  N  N  86.056  -19.303  -20.499   6.523   1.333   0.336  H9   MVQ  41  
MVQ  H10  H10  H  0  1  N  N  N  86.014  -20.550  -21.791   5.806   2.530   1.440  H10  MVQ  42  
MVQ  H11  H11  H  0  1  N  N  N  86.762  -18.949  -22.112   6.146   0.880   2.015  H11  MVQ  43  
MVQ  H12  H12  H  0  1  N  N  N  83.553  -20.811  -25.398   4.461  -2.728   1.410  H12  MVQ  44  
MVQ  H13  H13  H  0  1  N  N  N  84.455  -21.663  -24.099   4.201  -2.821  -0.350  H13  MVQ  45  
MVQ  H14  H14  H  0  1  N  N  N  87.205  -19.485  -26.249   8.023  -1.867  -0.336  H14  MVQ  46  
MVQ  H15  H15  H  0  1  N  N  N  86.315  -18.713  -27.605   7.791  -2.012  -2.096  H15  MVQ  47  
MVQ  H16  H16  H  0  1  N  N  N  85.643  -17.720  -25.393   6.584  -0.039  -1.153  H16  MVQ  48  
MVQ  H17  H17  H  0  1  N  N  N  84.263  -18.567  -26.171   5.465  -1.222  -1.874  H17  MVQ  49  
MVQ  H18  H18  H  0  1  N  N  N  80.522  -14.207  -20.764  -4.403  -0.404  -0.707  H18  MVQ  50  
MVQ  H19  H19  H  0  1  N  N  N  85.145  -16.029  -18.961  -9.300  -1.268  -1.077  H19  MVQ  51  
MVQ  H20  H20  H  0  1  N  N  N  82.735  -15.626  -19.364  -7.654   0.350  -0.218  H20  MVQ  52  
MVQ  H21  H21  H  0  1  N  N  N  76.065  -15.779  -21.211  -2.658   3.759  -2.741  H21  MVQ  53  
MVQ  H22  H22  H  0  1  N  N  N  76.777  -17.356  -20.728  -3.445   3.713  -1.128  H22  MVQ  54  
MVQ  H23  H23  H  0  1  N  N  N  78.174  -15.041  -22.251  -0.508   3.177  -1.835  H23  MVQ  55  
MVQ  H24  H24  H  0  1  N  N  N  78.010  -16.750  -22.781  -1.163   4.218  -0.535  H24  MVQ  56  
MVQ  H25  H25  H  0  1  N  N  N  86.151  -19.820  -24.093   6.133  -0.947   1.093  H25  MVQ  57  
MVQ  H26  H26  H  0  1  N  N  N  85.081  -22.498  -26.393   6.817  -3.395   1.119  H26  MVQ  58  
MVQ  H27  H27  H  0  1  N  N  N  86.475  -21.762  -25.532   5.744  -4.605   0.375  H27  MVQ  59  
#   #
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
MVQ  O29  C30  SING  N  N   1  
MVQ  O29  C28  SING  N  N   2  
MVQ  C30  C31  SING  N  N   3  
MVQ  C28  C27  SING  N  N   4  
MVQ  C31  C26  SING  N  N   5  
MVQ  C27  C26  SING  N  N   6  
MVQ  C26  C21  SING  N  N   7  
MVQ  N20  C21  DOUB  N  N   8  
MVQ  N20  C19  SING  N  N   9  
MVQ  C21  N22  SING  N  N  10  
MVQ  S32  C19  SING  Y  N  11  
MVQ  S32  C16  SING  Y  N  12  
MVQ  C19  C18  DOUB  Y  N  13  
MVQ  N22  C23  SING  N  N  14  
MVQ  N22  C24  SING  N  N  15  
MVQ  C14  N15  SING  N  N  16  
MVQ  C14  C13  SING  N  N  17  
MVQ  C18  C24  SING  N  N  18  
MVQ  C18  N17  SING  Y  N  19  
MVQ  C16  N15  SING  N  N  20  
MVQ  C16  N17  DOUB  Y  N  21  
MVQ  C24  O25  DOUB  N  N  22  
MVQ  N15  C11  SING  N  N  23  
MVQ  C13  C12  SING  N  N  24  
MVQ  N3   C4   SING  N  N  25  
MVQ  N3   C2   SING  N  N  26  
MVQ  C11  C12  SING  N  N  27  
MVQ  C11  C2   SING  N  N  28  
MVQ  C4   C5   SING  N  N  29  
MVQ  C10  C5   DOUB  Y  N  30  
MVQ  C10  C9   SING  Y  N  31  
MVQ  C2   O1   DOUB  N  N  32  
MVQ  C5   C6   SING  Y  N  33  
MVQ  C9   C8   DOUB  Y  N  34  
MVQ  C6   C7   DOUB  Y  N  35  
MVQ  C8   C7   SING  Y  N  36  
MVQ  C4   H1   SING  N  N  37  
MVQ  C4   H2   SING  N  N  38  
MVQ  C6   H3   SING  N  N  39  
MVQ  C7   H4   SING  N  N  40  
MVQ  C8   H5   SING  N  N  41  
MVQ  C11  H6   SING  N  N  42  
MVQ  C12  H7   SING  N  N  43  
MVQ  C12  H8   SING  N  N  44  
MVQ  C23  H9   SING  N  N  45  
MVQ  C23  H10  SING  N  N  46  
MVQ  C23  H11  SING  N  N  47  
MVQ  C27  H12  SING  N  N  48  
MVQ  C27  H13  SING  N  N  49  
MVQ  C30  H14  SING  N  N  50  
MVQ  C30  H15  SING  N  N  51  
MVQ  C31  H16  SING  N  N  52  
MVQ  C31  H17  SING  N  N  53  
MVQ  N3   H18  SING  N  N  54  
MVQ  C9   H19  SING  N  N  55  
MVQ  C10  H20  SING  N  N  56  
MVQ  C13  H21  SING  N  N  57  
MVQ  C13  H22  SING  N  N  58  
MVQ  C14  H23  SING  N  N  59  
MVQ  C14  H24  SING  N  N  60  
MVQ  C26  H25  SING  N  N  61  
MVQ  C28  H26  SING  N  N  62  
MVQ  C28  H27  SING  N  N  63  
#   #
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
MVQ  InChI             InChI                 1.03   "InChI=1S/C23H27N5O3S/c1-27-19(16-9-12-31-13-10-16)26-21-18(22(27)30)25-23(32-21)28-11-5-8-17(28)20(29)24-14-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3,(H,24,29)/t17-/m1/s1"  
MVQ  InChIKey          InChI                 1.03   FYUIPOUZYCBCCU-QGZVFWFLSA-N  
MVQ  SMILES_CANONICAL  CACTVS                3.385  "CN1C(=O)c2nc(sc2N=C1C3CCOCC3)N4CCC[C@@H]4C(=O)NCc5ccccc5"  
MVQ  SMILES            CACTVS                3.385  "CN1C(=O)c2nc(sc2N=C1C3CCOCC3)N4CCC[CH]4C(=O)NCc5ccccc5"  
MVQ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CN1C(=O)c2c(sc(n2)N3CCC[C@@H]3C(=O)NCc4ccccc4)N=C1C5CCOCC5"  
MVQ  SMILES            "OpenEye OEToolkits"  2.0.7  "CN1C(=O)c2c(sc(n2)N3CCCC3C(=O)NCc4ccccc4)N=C1C5CCOCC5"  
#
_pdbx_chem_comp_identifier.comp_id          MVQ
_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       "(2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
MVQ  "Create component"  2019-10-25  PDBE  
MVQ  "Initial release"   2020-03-04  RCSB  
##
