data_VK1
#

_chem_comp.id                                   VK1
_chem_comp.name                                 "1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C13 H21 N5 O2 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-08-18
_chem_comp.pdbx_modified_date                   2021-08-20
_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                       343.468
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VK1
_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       7JTC
_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
VK1  C10  C1   C  0  1  N  N  R  -16.815  20.305   -6.076   3.310   0.590  -0.486  C10  VK1   1  
VK1  C15  C2   C  0  1  N  N  N  -15.915  18.071   -5.812   1.713   2.201   0.356  C15  VK1   2  
VK1  C17  C3   C  0  1  Y  N  N  -20.580  18.955   -6.634   0.532  -2.127   0.014  C17  VK1   3  
VK1  C03  C4   C  0  1  N  N  N  -20.512  15.281   -6.783  -2.730  -0.442  -0.334  C03  VK1   4  
VK1  C04  C5   C  0  1  N  N  N  -20.783  14.099   -5.847  -3.652  -1.630  -0.052  C04  VK1   5  
VK1  C05  C6   C  0  1  N  N  N  -19.499  14.134   -6.671  -3.509  -1.094  -1.478  C05  VK1   6  
VK1  C06  C7   C  0  1  Y  N  N  -20.057  16.737   -6.619  -1.244  -0.685  -0.276  C06  VK1   7  
VK1  C07  C8   C  0  1  Y  N  N  -18.737  17.047   -6.267  -0.358   0.357  -0.470  C07  VK1   8  
VK1  C08  C9   C  0  1  Y  N  N  -18.441  18.404   -6.131   1.011   0.088  -0.408  C08  VK1   9  
VK1  C11  C10  C  0  1  N  N  N  -16.370  20.397   -7.554   3.540   0.040   0.923  C11  VK1  10  
VK1  C12  C11  C  0  1  N  N  N  -15.718  20.826   -5.141   4.296   1.729  -0.758  C12  VK1  11  
VK1  C14  C12  C  0  1  N  N  N  -14.951  18.631   -4.765   2.716   3.323   0.075  C14  VK1  12  
VK1  C19  C13  C  0  1  N  N  N  -21.021  21.827   -6.238   2.895  -3.482   0.279  C19  VK1  13  
VK1  N01  N1   N  0  1  N  N  N  -22.660  16.366   -8.459  -2.392   1.611   1.562  N01  VK1  14  
VK1  N09  N2   N  0  1  N  N  N  -17.125  18.902   -5.783   1.936   1.102  -0.595  N09  VK1  15  
VK1  N16  N3   N  0  1  Y  N  N  -19.357  19.327   -6.324   1.414  -1.155  -0.166  N16  VK1  16  
VK1  N20  N4   N  0  1  Y  N  N  -20.952  17.703   -6.788  -0.773  -1.901  -0.039  N20  VK1  17  
VK1  N21  N5   N  0  1  N  N  N  -21.163  13.830   -9.091  -4.716   1.101   0.614  N21  VK1  18  
VK1  O13  O1   O  0  1  N  N  N  -14.629  19.952   -5.071   4.044   2.800   0.155  O13  VK1  19  
VK1  O22  O2   O  0  1  N  N  N  -21.149  15.701   -9.744  -3.141   2.228  -0.740  O22  VK1  20  
VK1  S02  S1   S  0  1  N  N  R  -21.414  15.175   -8.394  -3.277   1.195   0.226  S02  VK1  21  
VK1  S18  S2   S  0  1  N  N  N  -21.777  20.276   -6.856   1.107  -3.763   0.325  S18  VK1  22  
VK1  H1   H1   H  0  1  N  N  N  -17.717  20.920   -5.942   3.461  -0.205  -1.217  H1   VK1  23  
VK1  H2   H2   H  0  1  N  N  N  -16.169  17.028   -5.570   1.851   1.835   1.373  H2   VK1  24  
VK1  H3   H3   H  0  1  N  N  N  -15.453  18.114   -6.809   0.698   2.582   0.241  H3   VK1  25  
VK1  H4   H4   H  0  1  N  N  N  -20.740  14.240   -4.757  -3.183  -2.588   0.175  H4   VK1  26  
VK1  H5   H5   H  0  1  N  N  N  -21.573  13.374   -6.092  -4.587  -1.429   0.470  H5   VK1  27  
VK1  H6   H6   H  0  1  N  N  N  -19.365  13.435   -7.510  -4.350  -0.540  -1.894  H6   VK1  28  
VK1  H7   H7   H  0  1  N  N  N  -18.532  14.301   -6.175  -2.946  -1.699  -2.189  H7   VK1  29  
VK1  H8   H8   H  0  1  N  N  N  -17.992  16.281   -6.110  -0.716   1.357  -0.665  H8   VK1  30  
VK1  H9   H9   H  0  1  N  N  N  -16.131  21.442   -7.801   2.834  -0.767   1.117  H9   VK1  31  
VK1  H10  H10  H  0  1  N  N  N  -15.479  19.771   -7.708   4.558  -0.339   1.003  H10  VK1  32  
VK1  H11  H11  H  0  1  N  N  N  -17.184  20.044   -8.204   3.390   0.837   1.652  H11  VK1  33  
VK1  H12  H12  H  0  1  N  N  N  -15.368  21.800   -5.513   5.316   1.367  -0.623  H12  VK1  34  
VK1  H13  H13  H  0  1  N  N  N  -16.140  20.949   -4.133   4.168   2.084  -1.781  H13  VK1  35  
VK1  H14  H14  H  0  1  N  N  N  -15.427  18.592   -3.774   2.542   3.725  -0.923  H14  VK1  36  
VK1  H15  H15  H  0  1  N  N  N  -14.033  18.025   -4.755   2.591   4.115   0.814  H15  VK1  37  
VK1  H16  H16  H  0  1  N  N  N  -21.733  22.657   -6.361   3.176  -3.092  -0.699  H16  VK1  38  
VK1  H17  H17  H  0  1  N  N  N  -20.771  21.714   -5.173   3.169  -2.761   1.050  H17  VK1  39  
VK1  H18  H18  H  0  1  N  N  N  -20.106  22.041   -6.809   3.416  -4.422   0.459  H18  VK1  40  
VK1  H19  H19  H  0  1  N  N  N  -23.177  16.355   -7.603  -2.452   1.076   2.369  H19  VK1  41  
VK1  H20  H20  H  0  1  N  N  N  -22.251  17.269   -8.590  -1.814   2.389   1.538  H20  VK1  42  
VK1  H21  H21  H  0  1  N  N  N  -20.954  13.945  -10.062  -4.989   1.311   1.521  H21  VK1  43  
#   #
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
VK1  O22  S02  DOUB  N  N   1  
VK1  N21  S02  DOUB  N  N   2  
VK1  N01  S02  SING  N  N   3  
VK1  S02  C03  SING  N  N   4  
VK1  C11  C10  SING  N  N   5  
VK1  S18  C17  SING  N  N   6  
VK1  S18  C19  SING  N  N   7  
VK1  N20  C17  DOUB  Y  N   8  
VK1  N20  C06  SING  Y  N   9  
VK1  C03  C05  SING  N  N  10  
VK1  C03  C06  SING  N  N  11  
VK1  C03  C04  SING  N  N  12  
VK1  C05  C04  SING  N  N  13  
VK1  C17  N16  SING  Y  N  14  
VK1  C06  C07  DOUB  Y  N  15  
VK1  N16  C08  DOUB  Y  N  16  
VK1  C07  C08  SING  Y  N  17  
VK1  C08  N09  SING  N  N  18  
VK1  C10  N09  SING  N  N  19  
VK1  C10  C12  SING  N  N  20  
VK1  C15  N09  SING  N  N  21  
VK1  C15  C14  SING  N  N  22  
VK1  C12  O13  SING  N  N  23  
VK1  O13  C14  SING  N  N  24  
VK1  C10  H1   SING  N  N  25  
VK1  C15  H2   SING  N  N  26  
VK1  C15  H3   SING  N  N  27  
VK1  C04  H4   SING  N  N  28  
VK1  C04  H5   SING  N  N  29  
VK1  C05  H6   SING  N  N  30  
VK1  C05  H7   SING  N  N  31  
VK1  C07  H8   SING  N  N  32  
VK1  C11  H9   SING  N  N  33  
VK1  C11  H10  SING  N  N  34  
VK1  C11  H11  SING  N  N  35  
VK1  C12  H12  SING  N  N  36  
VK1  C12  H13  SING  N  N  37  
VK1  C14  H14  SING  N  N  38  
VK1  C14  H15  SING  N  N  39  
VK1  C19  H16  SING  N  N  40  
VK1  C19  H17  SING  N  N  41  
VK1  C19  H18  SING  N  N  42  
VK1  N01  H19  SING  N  N  43  
VK1  N01  H20  SING  N  N  44  
VK1  N21  H21  SING  N  N  45  
#   #
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
VK1  SMILES            ACDLabs               12.01  "C1(N(CCOC1)c3cc(C2(CC2)S(N)(=N)=O)nc(n3)SC)C"  
VK1  InChI             InChI                 1.03   "InChI=1S/C13H21N5O2S2/c1-9-8-20-6-5-18(9)11-7-10(16-12(17-11)21-2)13(3-4-13)22(14,15)19/h7,9H,3-6,8H2,1-2H3,(H3,14,15,19)/t9-/m1/s1"  
VK1  InChIKey          InChI                 1.03   XGFQEZBAAOLAMH-SECBINFHSA-N  
VK1  SMILES_CANONICAL  CACTVS                3.385  "CSc1nc(cc(n1)C2(CC2)[S@](N)(=N)=O)N3CCOC[C@H]3C"  
VK1  SMILES            CACTVS                3.385  "CSc1nc(cc(n1)C2(CC2)[S](N)(=N)=O)N3CCOC[CH]3C"  
VK1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@@H]1COCCN1c2cc(nc(n2)SC)C3(CC3)S(=N)(=O)N"  
VK1  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1COCCN1c2cc(nc(n2)SC)C3(CC3)S(=N)(=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
VK1  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-{6-[(3R)-3-methylmorpholin-4-yl]-2-(methylsulfanyl)pyrimidin-4-yl}cyclopropane-1-sulfonimidoamide"  
VK1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{R})-4-[6-[1-(azanylsulfonimidoyl)cyclopropyl]-2-methylsulfanyl-pyrimidin-4-yl]-3-methyl-morpholine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VK1  "Create component"  2020-08-18  RCSB  
VK1  "Initial release"   2021-08-25  RCSB  
##
