data_VLV
#

_chem_comp.id                                   VLV
_chem_comp.name                                 "N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H26 N4 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-27
_chem_comp.pdbx_modified_date                   2021-03-12
_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                       402.510
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VLV
_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       7JX0
_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
VLV  C13   C1   C  0  1  N  N  N  11.728   0.340  22.940   -6.520   0.085  -0.007  C13   VLV   1  
VLV  C17   C2   C  0  1  N  N  N  10.201  -2.002  21.787   -8.917  -0.828   1.474  C17   VLV   2  
VLV  C20   C3   C  0  1  Y  N  N  21.402   1.442  22.568    4.587   0.016  -0.020  C20   VLV   3  
VLV  C21   C4   C  0  1  Y  N  N  21.576   2.791  22.323    5.346   0.963   0.677  C21   VLV   4  
VLV  C22   C5   C  0  1  Y  N  N  22.622   3.231  21.524    6.707   0.871   0.691  C22   VLV   5  
VLV  C24   C6   C  0  1  Y  N  N  23.326   0.966  21.207    6.584  -1.120  -0.692  C24   VLV   6  
VLV  C26   C7   C  0  1  N  N  N  24.656   2.821  20.084    8.809  -0.272   0.020  C26   VLV   7  
VLV  C28   C8   C  0  1  N  N  N  25.113   4.279  20.172    9.621   0.668   0.874  C28   VLV   8  
VLV  C01   C9   C  0  1  N  N  N  21.660  -0.621  24.983    2.692  -2.295   0.522  C01   VLV   9  
VLV  C02   C10  C  0  1  Y  N  N  20.378   0.090  24.549    2.248  -0.891   0.202  C02   VLV  10  
VLV  C03   C11  C  0  1  Y  N  N  20.253   0.993  23.462    3.117   0.117  -0.035  C03   VLV  11  
VLV  C05   C12  C  0  1  Y  N  N  18.084   0.676  24.590    0.727   0.697  -0.159  C05   VLV  12  
VLV  C08   C13  C  0  1  N  N  N  15.668   1.504  24.305   -1.628   0.453  -0.100  C08   VLV  13  
VLV  C11   C14  C  0  1  N  N  N  13.232   2.222  24.136   -4.041   0.126  -0.021  C11   VLV  14  
VLV  C12   C15  C  0  1  N  N  N  12.667   1.557  22.871   -5.310   0.960  -0.209  C12   VLV  15  
VLV  C16   C16  C  0  1  N  N  N  11.435  -2.188  22.664   -8.934  -0.245   0.060  C16   VLV  16  
VLV  C18   C17  C  0  1  N  N  N  10.986  -2.444  24.102   -8.910  -1.383  -0.962  C18   VLV  17  
VLV  C19   C18  C  0  1  N  N  N  12.248  -3.390  22.178  -10.202   0.588  -0.134  C19   VLV  18  
VLV  C23   C19  C  0  1  Y  N  N  23.500   2.321  20.959    7.346  -0.172   0.006  C23   VLV  19  
VLV  C25   C20  C  0  1  Y  N  N  22.279   0.526  22.007    5.224  -1.023  -0.709  C25   VLV  20  
VLV  N06   N1   N  0  1  Y  N  N  19.071  -0.099  25.203    0.984  -0.544   0.124  N06   VLV  21  
VLV  N07   N2   N  0  1  N  N  N  16.679   0.691  24.989   -0.545   1.236  -0.280  N07   VLV  22  
VLV  N10   N3   N  0  1  N  N  N  14.282   1.426  24.766   -2.864   0.976  -0.217  N10   VLV  23  
VLV  N15   N4   N  0  1  N  N  N  12.261  -0.986  22.621   -7.757   0.607  -0.130  N15   VLV  24  
VLV  O09   O1   O  0  1  N  N  N  15.957   2.218  23.398   -1.489  -0.724   0.169  O09   VLV  25  
VLV  O14   O2   O  0  1  N  N  N  10.588   0.479  23.235   -6.382  -1.089   0.260  O14   VLV  26  
VLV  O27   O3   O  0  1  N  N  N  25.217   2.086  19.341    9.366  -1.112  -0.656  O27   VLV  27  
VLV  S04   S1   S  0  1  Y  N  N  18.748   1.500  23.358    2.181   1.573  -0.364  S04   VLV  28  
VLV  H171  H1   H  0  0  N  N  N   9.624  -1.136  22.144   -8.014  -1.422   1.612  H171  VLV  29  
VLV  H173  H2   H  0  0  N  N  N  10.513  -1.830  20.746   -8.934  -0.018   2.202  H173  VLV  30  
VLV  H172  H3   H  0  0  N  N  N   9.576  -2.906  21.838   -9.793  -1.462   1.615  H172  VLV  31  
VLV  H211  H4   H  0  0  N  N  N  20.894   3.507  22.756    4.854   1.767   1.205  H211  VLV  32  
VLV  H221  H5   H  0  0  N  N  N  22.752   4.288  21.342    7.293   1.602   1.229  H221  VLV  33  
VLV  H241  H6   H  0  0  N  N  N  24.009   0.249  20.775    7.076  -1.922  -1.224  H241  VLV  34  
VLV  H283  H7   H  0  0  N  N  N  25.955   4.442  19.483    8.950   1.284   1.474  H283  VLV  35  
VLV  H282  H8   H  0  0  N  N  N  24.280   4.942  19.895   10.271   0.092   1.532  H282  VLV  36  
VLV  H281  H9   H  0  0  N  N  N  25.432   4.502  21.201   10.227   1.309   0.233  H281  VLV  37  
VLV  H013  H10  H  0  0  N  N  N  21.444  -1.276  25.840    2.727  -2.884  -0.394  H013  VLV  38  
VLV  H012  H11  H  0  0  N  N  N  22.045  -1.224  24.148    3.684  -2.269   0.975  H012  VLV  39  
VLV  H011  H12  H  0  0  N  N  N  22.413   0.126  25.273    1.987  -2.750   1.219  H011  VLV  40  
VLV  H112  H13  H  0  0  N  N  N  13.649   3.203  23.863   -4.025  -0.289   0.987  H112  VLV  41  
VLV  H111  H14  H  0  0  N  N  N  12.413   2.360  24.858   -4.028  -0.685  -0.749  H111  VLV  42  
VLV  H121  H15  H  0  0  N  N  N  13.536   1.242  22.274   -5.325   1.375  -1.217  H121  VLV  43  
VLV  H122  H16  H  0  0  N  N  N  12.116   2.341  22.331   -5.323   1.771   0.519  H122  VLV  44  
VLV  H182  H17  H  0  0  N  N  N  11.869  -2.580  24.744   -9.785  -2.017  -0.821  H182  VLV  45  
VLV  H181  H18  H  0  0  N  N  N  10.400  -1.585  24.461   -8.921  -0.967  -1.970  H181  VLV  46  
VLV  H183  H19  H  0  0  N  N  N  10.365  -3.351  24.136   -8.005  -1.976  -0.824  H183  VLV  47  
VLV  H193  H20  H  0  0  N  N  N  13.135  -3.516  22.816  -10.219   1.399   0.594  H193  VLV  48  
VLV  H191  H21  H  0  0  N  N  N  11.628  -4.297  22.230  -10.214   1.004  -1.141  H191  VLV  49  
VLV  H192  H22  H  0  0  N  N  N  12.565  -3.222  21.138  -11.078  -0.046   0.007  H192  VLV  50  
VLV  H251  H23  H  0  0  N  N  N  22.148  -0.530  22.192    4.637  -1.753  -1.247  H251  VLV  51  
VLV  H071  H24  H  0  0  N  N  N  16.394   0.123  25.761   -0.656   2.175  -0.494  H071  VLV  52  
VLV  H101  H25  H  0  0  N  N  N  14.050   0.818  25.525   -2.975   1.916  -0.431  H101  VLV  53  
VLV  H151  H26  H  0  0  N  N  N  13.224  -1.071  22.365   -7.868   1.547  -0.345  H151  VLV  54  
#   #
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
VLV  O27  C26   DOUB  N  N   1  
VLV  C26  C28   SING  N  N   2  
VLV  C26  C23   SING  N  N   3  
VLV  C23  C24   DOUB  Y  N   4  
VLV  C23  C22   SING  Y  N   5  
VLV  C24  C25   SING  Y  N   6  
VLV  C22  C21   DOUB  Y  N   7  
VLV  C17  C16   SING  N  N   8  
VLV  C25  C20   DOUB  Y  N   9  
VLV  C19  C16   SING  N  N  10  
VLV  C21  C20   SING  Y  N  11  
VLV  C20  C03   SING  N  N  12  
VLV  N15  C16   SING  N  N  13  
VLV  N15  C13   SING  N  N  14  
VLV  C16  C18   SING  N  N  15  
VLV  C12  C13   SING  N  N  16  
VLV  C12  C11   SING  N  N  17  
VLV  C13  O14   DOUB  N  N  18  
VLV  S04  C03   SING  Y  N  19  
VLV  S04  C05   SING  Y  N  20  
VLV  O09  C08   DOUB  N  N  21  
VLV  C03  C02   DOUB  Y  N  22  
VLV  C11  N10   SING  N  N  23  
VLV  C08  N10   SING  N  N  24  
VLV  C08  N07   SING  N  N  25  
VLV  C02  C01   SING  N  N  26  
VLV  C02  N06   SING  Y  N  27  
VLV  C05  N07   SING  N  N  28  
VLV  C05  N06   DOUB  Y  N  29  
VLV  C17  H171  SING  N  N  30  
VLV  C17  H173  SING  N  N  31  
VLV  C17  H172  SING  N  N  32  
VLV  C21  H211  SING  N  N  33  
VLV  C22  H221  SING  N  N  34  
VLV  C24  H241  SING  N  N  35  
VLV  C28  H283  SING  N  N  36  
VLV  C28  H282  SING  N  N  37  
VLV  C28  H281  SING  N  N  38  
VLV  C01  H013  SING  N  N  39  
VLV  C01  H012  SING  N  N  40  
VLV  C01  H011  SING  N  N  41  
VLV  C11  H112  SING  N  N  42  
VLV  C11  H111  SING  N  N  43  
VLV  C12  H121  SING  N  N  44  
VLV  C12  H122  SING  N  N  45  
VLV  C18  H182  SING  N  N  46  
VLV  C18  H181  SING  N  N  47  
VLV  C18  H183  SING  N  N  48  
VLV  C19  H193  SING  N  N  49  
VLV  C19  H191  SING  N  N  50  
VLV  C19  H192  SING  N  N  51  
VLV  C25  H251  SING  N  N  52  
VLV  N07  H071  SING  N  N  53  
VLV  N10  H101  SING  N  N  54  
VLV  N15  H151  SING  N  N  55  
#   #
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
VLV  SMILES            ACDLabs               12.01  "C(=O)(CCNC(Nc2nc(C)c(c1ccc(cc1)C(C)=O)s2)=O)NC(C)(C)C"  
VLV  InChI             InChI                 1.03   "InChI=1S/C20H26N4O3S/c1-12-17(15-8-6-14(7-9-15)13(2)25)28-19(22-12)23-18(27)21-11-10-16(26)24-20(3,4)5/h6-9H,10-11H2,1-5H3,(H,24,26)(H2,21,22,23,27)"  
VLV  InChIKey          InChI                 1.03   IUPXLLWDLOWEBR-UHFFFAOYSA-N  
VLV  SMILES_CANONICAL  CACTVS                3.385  "CC(=O)c1ccc(cc1)c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C"  
VLV  SMILES            CACTVS                3.385  "CC(=O)c1ccc(cc1)c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C"  
VLV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1c(sc(n1)NC(=O)NCCC(=O)NC(C)(C)C)c2ccc(cc2)C(=O)C"  
VLV  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1c(sc(n1)NC(=O)NCCC(=O)NC(C)(C)C)c2ccc(cc2)C(=O)C"  
#   #
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
VLV  "SYSTEMATIC NAME"  ACDLabs               12.01  "N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide"  
VLV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}-~{tert}-butyl-3-[[5-(4-ethanoylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoylamino]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
VLV  "Create component"  2020-08-27  RCSB  
VLV  "Initial release"   2021-03-17  RCSB  
##
