data_61T
#

_chem_comp.id                                   61T
_chem_comp.name                                 "[(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H20 F3 N5 O5 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        MLN7243
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2016-01-14
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       519.518
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    61T
_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       5L6J
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
61T  O3   O1   O  0  1  N  N  N  -13.398  28.037  -14.324   3.868  -3.234  -1.372  O3   61T   1  
61T  O1   O2   O  0  1  N  N  N  -12.493  30.404  -19.983   7.161   3.298  -0.595  O1   61T   2  
61T  O2   O3   O  0  1  N  N  N  -12.518  27.979  -19.658   5.803   1.906   0.738  O2   61T   3  
61T  O4   O4   O  0  1  N  N  N  -14.331  27.281  -16.965   5.930  -1.830  -1.713  O4   61T   4  
61T  C5   C1   C  0  1  Y  N  N  -10.616  25.028  -13.454   1.506  -3.870   0.530  C5   61T   5  
61T  C6   C2   C  0  1  Y  N  N  -10.113  23.976  -12.506   0.766  -5.037   0.715  C6   61T   6  
61T  C7   C3   C  0  1  Y  N  N   -8.598  25.450  -11.692  -1.206  -3.837   0.570  C7   61T   7  
61T  C8   C4   C  0  1  Y  N  N   -7.601  26.002  -10.982  -2.556  -3.525   0.545  C8   61T   8  
61T  C9   C5   C  0  1  Y  N  N   -7.457  27.388  -11.425  -2.667  -2.146   0.343  C9   61T   9  
61T  C10  C6   C  0  1  Y  N  N   -6.541  28.417  -10.964  -3.938  -1.384   0.251  C10  61T  10  
61T  C13  C7   C  0  1  Y  N  N   -4.731  30.390  -10.043  -6.317   0.030   0.079  C13  61T  11  
61T  C14  C8   C  0  1  Y  N  N   -4.741  29.120   -9.494  -5.104   0.698  -0.039  C14  61T  12  
61T  C15  C9   C  0  1  Y  N  N   -5.624  28.141   -9.951  -3.912  -0.008   0.046  C15  61T  13  
61T  C16  C10  C  0  1  N  N  N   -2.387  27.649   -8.880  -6.840   2.874  -0.335  C16  61T  14  
61T  C17  C11  C  0  1  N  N  S  -12.482  28.165  -15.425   3.540  -1.848  -1.262  C17  61T  15  
61T  C18  C12  C  0  1  N  N  R  -13.078  27.939  -16.815   4.800  -0.990  -1.470  C18  61T  16  
61T  O    O5   O  0  1  N  N  N  -13.666  29.068  -21.503   6.740   3.778   1.822  O    61T  17  
61T  S    S1   S  0  1  N  N  N  -12.503  29.152  -20.681   6.312   3.327   0.544  S    61T  18  
61T  N    N1   N  0  1  N  N  N  -11.166  29.170  -21.561   5.009   4.262   0.132  N    61T  19  
61T  C    C13  C  0  1  N  N  N  -11.516  27.868  -18.652   5.508   1.223  -0.482  C    61T  20  
61T  C1   C14  C  0  1  N  N  R  -12.051  27.058  -17.517   5.007  -0.188  -0.168  C1   61T  21  
61T  C2   C15  C  0  1  N  N  N  -10.911  26.661  -16.589   3.598  -0.134   0.473  C2   61T  22  
61T  C3   C16  C  0  1  N  N  R  -11.385  27.180  -15.290   3.025  -1.538   0.159  C3   61T  23  
61T  N1   N2   N  0  1  N  N  N  -10.376  27.366  -14.271   1.561  -1.511   0.180  N1   61T  24  
61T  C4   C17  C  0  1  Y  N  N  -10.017  26.235  -13.416   0.852  -2.679   0.365  C4   61T  25  
61T  N2   N3   N  0  1  Y  N  N   -9.119  24.222  -11.639  -0.549  -4.996   0.730  N2   61T  26  
61T  N4   N4   N  0  1  Y  N  N   -9.027  26.388  -12.538  -0.517  -2.665   0.385  N4   61T  27  
61T  N3   N5   N  0  1  Y  N  N   -8.361  27.594  -12.424  -1.453  -1.634   0.248  N3   61T  28  
61T  C11  C18  C  0  1  Y  N  N   -6.538  29.697  -11.519  -5.159  -2.047   0.363  C11  61T  29  
61T  C12  C19  C  0  1  Y  N  N   -5.644  30.661  -11.059  -6.340  -1.337   0.277  C12  61T  30  
61T  S1   S2   S  0  1  N  N  N   -3.693  28.676   -8.268  -5.079   2.441  -0.298  S1   61T  31  
61T  F2   F1   F  0  1  N  N  N   -1.482  27.439   -7.945  -7.433   2.519   0.882  F2   61T  32  
61T  F    F2   F  0  1  N  N  N   -1.776  28.321   -9.825  -6.978   4.251  -0.537  F    61T  33  
61T  F1   F3   F  0  1  N  N  N   -2.846  26.488   -9.337  -7.468   2.184  -1.377  F1   61T  34  
61T  H1   H1   H  0  1  N  N  N  -12.937  28.194  -13.508   4.198  -3.492  -2.244  H1   61T  35  
61T  H2   H2   H  0  1  N  N  N  -15.011  27.793  -16.542   5.850  -2.376  -2.507  H2   61T  36  
61T  H3   H3   H  0  1  N  N  N  -11.426  24.825  -14.139   2.586  -3.904   0.522  H3   61T  37  
61T  H4   H4   H  0  1  N  N  N  -10.564  22.995  -12.523   1.275  -5.981   0.846  H4   61T  38  
61T  H5   H5   H  0  1  N  N  N   -7.012  25.511  -10.221  -3.374  -4.221   0.660  H5   61T  39  
61T  H6   H6   H  0  1  N  N  N   -4.040  31.144   -9.696  -7.244   0.581   0.013  H6   61T  40  
61T  H7   H7   H  0  1  N  N  N   -5.597  27.154   -9.513  -2.968   0.509  -0.045  H7   61T  41  
61T  H8   H8   H  0  1  N  N  N  -12.044  29.174  -15.408   2.781  -1.584  -1.999  H8   61T  42  
61T  H9   H9   H  0  1  N  N  N  -13.109  28.908  -17.334   4.654  -0.309  -2.309  H9   61T  43  
61T  H10  H10  H  0  1  N  N  N  -10.370  29.229  -20.958   4.769   4.375  -0.801  H10  61T  44  
61T  H11  H11  H  0  1  N  N  N  -11.112  28.331  -22.102   4.486   4.698   0.823  H11  61T  45  
61T  H12  H12  H  0  1  N  N  N  -10.627  27.374  -19.071   4.737   1.769  -1.027  H12  61T  46  
61T  H13  H13  H  0  1  N  N  N  -11.243  28.871  -18.292   6.409   1.162  -1.092  H13  61T  47  
61T  H14  H14  H  0  1  N  N  N  -12.544  26.153  -17.902   5.708  -0.703   0.489  H14  61T  48  
61T  H15  H15  H  0  1  N  N  N  -10.779  25.569  -16.560   3.669   0.023   1.549  H15  61T  49  
61T  H16  H16  H  0  1  N  N  N   -9.966  27.136  -16.890   2.992   0.643   0.008  H16  61T  50  
61T  H17  H17  H  0  1  N  N  N  -11.930  26.308  -14.899   3.404  -2.272   0.870  H17  61T  51  
61T  H18  H18  H  0  1  N  N  N   -9.540  27.659  -14.736   1.090  -0.671   0.064  H18  61T  52  
61T  H19  H19  H  0  1  N  N  N   -7.232  29.942  -12.309  -5.181  -3.115   0.517  H19  61T  53  
61T  H20  H20  H  0  1  N  N  N   -5.659  31.646  -11.502  -7.285  -1.853   0.364  H20  61T  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
61T  N    S    SING  N  N   1  
61T  O    S    DOUB  N  N   2  
61T  S    O1   DOUB  N  N   3  
61T  S    O2   SING  N  N   4  
61T  O2   C    SING  N  N   5  
61T  C    C1   SING  N  N   6  
61T  C1   C18  SING  N  N   7  
61T  C1   C2   SING  N  N   8  
61T  O4   C18  SING  N  N   9  
61T  C18  C17  SING  N  N  10  
61T  C2   C3   SING  N  N  11  
61T  C17  C3   SING  N  N  12  
61T  C17  O3   SING  N  N  13  
61T  C3   N1   SING  N  N  14  
61T  N1   C4   SING  N  N  15  
61T  C5   C4   DOUB  Y  N  16  
61T  C5   C6   SING  Y  N  17  
61T  C4   N4   SING  Y  N  18  
61T  N4   N3   SING  Y  N  19  
61T  N4   C7   SING  Y  N  20  
61T  C6   N2   DOUB  Y  N  21  
61T  N3   C9   DOUB  Y  N  22  
61T  C7   N2   SING  Y  N  23  
61T  C7   C8   DOUB  Y  N  24  
61T  C11  C12  DOUB  Y  N  25  
61T  C11  C10  SING  Y  N  26  
61T  C9   C8   SING  Y  N  27  
61T  C9   C10  SING  N  N  28  
61T  C12  C13  SING  Y  N  29  
61T  C10  C15  DOUB  Y  N  30  
61T  C13  C14  DOUB  Y  N  31  
61T  C15  C14  SING  Y  N  32  
61T  F    C16  SING  N  N  33  
61T  C14  S1   SING  N  N  34  
61T  F1   C16  SING  N  N  35  
61T  C16  S1   SING  N  N  36  
61T  C16  F2   SING  N  N  37  
61T  O3   H1   SING  N  N  38  
61T  O4   H2   SING  N  N  39  
61T  C5   H3   SING  N  N  40  
61T  C6   H4   SING  N  N  41  
61T  C8   H5   SING  N  N  42  
61T  C13  H6   SING  N  N  43  
61T  C15  H7   SING  N  N  44  
61T  C17  H8   SING  N  N  45  
61T  C18  H9   SING  N  N  46  
61T  N    H10  SING  N  N  47  
61T  N    H11  SING  N  N  48  
61T  C    H12  SING  N  N  49  
61T  C    H13  SING  N  N  50  
61T  C1   H14  SING  N  N  51  
61T  C2   H15  SING  N  N  52  
61T  C2   H16  SING  N  N  53  
61T  C3   H17  SING  N  N  54  
61T  N1   H18  SING  N  N  55  
61T  C11  H19  SING  N  N  56  
61T  C12  H20  SING  N  N  57  
#   #
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
61T  InChI             InChI                 1.03   "InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1"  
61T  InChIKey          InChI                 1.03   KJDAGXLMHXUAGV-DGWLBADLSA-N  
61T  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)c4cccc(SC(F)(F)F)c4)[C@H](O)[C@@H]1O"  
61T  SMILES            CACTVS                3.385  "N[S](=O)(=O)OC[CH]1C[CH](Nc2ccnc3cc(nn23)c4cccc(SC(F)(F)F)c4)[CH](O)[CH]1O"  
61T  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.5  "c1cc(cc(c1)SC(F)(F)F)c2cc3nccc(n3n2)N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)COS(=O)(=O)N"  
61T  SMILES            "OpenEye OEToolkits"  2.0.5  "c1cc(cc(c1)SC(F)(F)F)c2cc3nccc(n3n2)NC4CC(C(C4O)O)COS(=O)(=O)N"  
#
_pdbx_chem_comp_identifier.comp_id          61T
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.5
_pdbx_chem_comp_identifier.identifier       "[(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
61T  "Create component"    2016-01-14  EBI   
61T  "Other modification"  2016-07-04  EBI   
61T  "Initial release"     2017-06-14  RCSB  
61T  "Modify synonyms"     2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     61T
_pdbx_chem_comp_synonyms.name        MLN7243
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
