data_T0D
#

_chem_comp.id                                   T0D
_chem_comp.name                                 "(2~{S})-~{N}-[(1~{R})-1-[bis($l^{1}-oxidanyl)-methoxy-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[[2-(3-chlorophenyl)-2-methyl-propoxy]-oxidanylidene-methyl]amino]-4-methyl-pentanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C26 H38 Cl N3 O9 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-16
_chem_comp.pdbx_modified_date                   2020-09-25
_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                       604.113
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    T0D
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  Y
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  Y
_chem_comp.pdbx_model_coordinates_db_code       6W5L
_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
T0D  C01   C1   C   0  1  N  N  N   7.728   0.186  -5.085  ?  ?  ?  C01   T0D   1  
T0D  C02   C2   C   0  1  N  N  N   8.684  -1.012  -4.843  ?  ?  ?  C02   T0D   2  
T0D  C03   C3   C   0  1  N  N  N   8.410  -1.642  -3.371  ?  ?  ?  C03   T0D   3  
T0D  C05   C4   C   0  1  N  N  N   8.577  -3.874  -2.409  ?  ?  ?  C05   T0D   4  
T0D  C07   C5   C   0  1  N  N  S   8.947  -5.950  -1.034  ?  ?  ?  C07   T0D   5  
T0D  C08   C6   C   0  1  N  N  N  10.117  -6.996  -0.688  ?  ?  ?  C08   T0D   6  
T0D  C09   C7   C   0  1  N  N  N  10.582  -7.739  -1.957  ?  ?  ?  C09   T0D   7  
T0D  C10   C8   C   0  1  N  N  N  12.039  -8.194  -1.800  ?  ?  ?  C10   T0D   8  
T0D  C11   C9   C   0  1  N  N  N   9.665  -8.944  -2.197  ?  ?  ?  C11   T0D   9  
T0D  C12   C10  C   0  1  N  N  N   8.148  -5.568   0.288  ?  ?  ?  C12   T0D  10  
T0D  C14   C11  C   0  1  N  N  S   6.214  -5.900   1.966  ?  ?  ?  C14   T0D  11  
T0D  C15   C12  C   0  1  N  N  N   4.920  -5.091   1.715  ?  ?  ?  C15   T0D  12  
T0D  C16   C13  C   0  1  N  N  S   5.187  -3.739   0.965  ?  ?  ?  C16   T0D  13  
T0D  C17   C14  C   0  1  N  N  N   3.882  -2.974   0.722  ?  ?  ?  C17   T0D  14  
T0D  C19   C15  C   0  1  N  N  N   5.415  -1.306   1.422  ?  ?  ?  C19   T0D  15  
T0D  C20   C16  C   0  1  N  N  N   6.010  -2.733   1.777  ?  ?  ?  C20   T0D  16  
T0D  C22   C17  C   0  1  N  N  R   5.791  -7.167   2.734  ?  ?  ?  C22   T0D  17  
T0D  C26   C18  C   0  1  N  N  N  10.143  -0.496  -4.879  ?  ?  ?  C26   T0D  18  
T0D  C27   C19  C   0  1  Y  N  N   8.502  -2.121  -5.959  ?  ?  ?  C27   T0D  19  
T0D  C28   C20  C   0  1  Y  N  N   7.221  -2.611  -6.244  ?  ?  ?  C28   T0D  20  
T0D  C29   C21  C   0  1  Y  N  N   7.029  -3.580  -7.238  ?  ?  ?  C29   T0D  21  
T0D  C31   C22  C   0  1  Y  N  N   8.085  -4.108  -7.987  ?  ?  ?  C31   T0D  22  
T0D  C32   C23  C   0  1  Y  N  N   9.385  -3.627  -7.711  ?  ?  ?  C32   T0D  23  
T0D  C33   C24  C   0  1  Y  N  N   9.593  -2.639  -6.707  ?  ?  ?  C33   T0D  24  
T0D  N06   N1   N   0  1  N  N  N   9.461  -4.727  -1.693  ?  ?  ?  N06   T0D  25  
T0D  N13   N2   N   0  1  N  N  N   6.955  -6.227   0.728  ?  ?  ?  N13   T0D  26  
T0D  N18   N3   N   0  1  N  N  N   4.008  -1.557   0.968  ?  ?  ?  N18   T0D  27  
T0D  O04   O1   O   0  1  N  N  N   9.059  -2.929  -3.314  ?  ?  ?  O04   T0D  28  
T0D  O21   O2   O   0  1  N  N  N   2.820  -3.496   0.334  ?  ?  ?  O21   T0D  29  
T0D  O23   O3   O   0  1  N  N  N   6.923  -7.953   3.032  ?  ?  ?  O23   T0D  30  
T0D  O24   O4   O   0  1  N  N  N   8.620  -4.628   0.986  ?  ?  ?  O24   T0D  31  
T0D  O25   O5   O   0  1  N  N  N   7.354  -3.984  -2.274  ?  ?  ?  O25   T0D  32  
T0D  CL30  CL1  CL  0  0  N  N  N   5.347  -4.160  -7.540  ?  ?  ?  CL30  T0D  33  
T0D  S1    S1   S   0  1  N  Y  N   4.972  -8.362   1.686  ?  ?  ?  S1    T0D  34  
T0D  H1    H1   H   0  1  N  N  N   7.876   0.939  -4.297  ?  ?  ?  H1    T0D  35  
T0D  H4    H4   H   0  1  N  N  N   8.825  -0.979  -2.597  ?  ?  ?  H4    T0D  36  
T0D  H6    H6   H   0  1  N  N  N   8.244  -6.454  -1.714  ?  ?  ?  H6    T0D  37  
T0D  H7    H7   H   0  1  N  N  N   9.741  -7.729   0.041  ?  ?  ?  H7    T0D  38  
T0D  H19   H19  H   0  1  N  N  N   5.686  -3.944   0.006  ?  ?  ?  H19   T0D  39  
T0D  H20   H20  H   0  1  N  N  N   6.000  -0.835   0.618  ?  ?  ?  H20   T0D  40  
T0D  H21   H21  H   0  1  N  N  N   5.422  -0.656   2.309  ?  ?  ?  H21   T0D  41  
T0D  H22   H22  H   0  1  N  N  N   5.908  -2.934   2.854  ?  ?  ?  H22   T0D  42  
T0D  H23   H23  H   0  1  N  N  N   7.071  -2.788   1.493  ?  ?  ?  H23   T0D  43  
T0D  H24   H24  H   0  1  N  N  N   5.148  -6.941   3.597  ?  ?  ?  H24   T0D  44  
T0D  H25   H25  H   0  1  N  N  N  10.279   0.275  -4.107  ?  ?  ?  H25   T0D  45  
T0D  H26   H26  H   0  1  N  N  N  10.832  -1.332  -4.688  ?  ?  ?  H26   T0D  46  
T0D  H27   H27  H   0  1  N  N  N  10.355  -0.065  -5.869  ?  ?  ?  H27   T0D  47  
T0D  H28   H28  H   0  1  N  N  N   6.372  -2.238  -5.691  ?  ?  ?  H28   T0D  48  
T0D  H29   H29  H   0  1  N  N  N   7.914  -4.855  -8.748  ?  ?  ?  H29   T0D  49  
T0D  H30   H30  H   0  1  N  N  N  10.228  -4.012  -8.266  ?  ?  ?  H30   T0D  50  
T0D  H31   H31  H   0  1  N  N  N  10.592  -2.279  -6.512  ?  ?  ?  H31   T0D  51  
T0D  H32   H32  H   0  1  N  N  N  10.433  -4.500  -1.634  ?  ?  ?  H32   T0D  52  
T0D  H33   H33  H   0  1  N  N  N   6.596  -6.964   0.155  ?  ?  ?  H33   T0D  53  
T0D  H34   H34  H   0  1  N  N  N   3.290  -0.870   0.856  ?  ?  ?  H34   T0D  54  
T0D  O1    O6   O   0  1  N  Y  N       ?       ?       ?  ?  ?  ?  O1    T0D  55  
T0D  O2    O7   O   0  1  N  Y  N       ?       ?       ?  ?  ?  ?  O2    T0D  56  
T0D  O3    O8   O   0  1  N  Y  N       ?       ?       ?  ?  ?  ?  O3    T0D  57  
T0D  H38   H38  H   0  1  N  N  N       ?       ?       ?  ?  ?  ?  H38   T0D  58  
T0D  C24   C25  C   0  1  N  N  N       ?       ?       ?  ?  ?  ?  C24   T0D  59  
T0D  C25   C26  C   0  1  N  N  N       ?       ?       ?  ?  ?  ?  C25   T0D  60  
T0D  O26   O26  O   0  1  N  N  N       ?       ?       ?  ?  ?  ?  O26   T0D  61  
T0D  H3    H3   H   0  1  N  N  N   7.944   0.635  -6.066  ?  ?  ?  H3    T0D  62  
T0D  H8    H8   H   0  1  N  N  N   6.686  -0.166  -5.064  ?  ?  ?  H8    T0D  63  
T0D  H5    H5   H   0  1  N  N  N   7.328  -1.761  -3.210  ?  ?  ?  H5    T0D  64  
T0D  H2    H2   H   0  1  N  N  N  10.970  -6.453  -0.256  ?  ?  ?  H2    T0D  65  
T0D  H9    H9   H   0  1  N  N  N  10.510  -7.056  -2.817  ?  ?  ?  H9    T0D  66  
T0D  H10   H10  H   0  1  N  N  N  12.681  -7.317  -1.629  ?  ?  ?  H10   T0D  67  
T0D  H11   H11  H   0  1  N  N  N  12.119  -8.879  -0.943  ?  ?  ?  H11   T0D  68  
T0D  H12   H12  H   0  1  N  N  N  12.362  -8.712  -2.715  ?  ?  ?  H12   T0D  69  
T0D  H13   H13  H   0  1  N  N  N   8.626  -8.599  -2.307  ?  ?  ?  H13   T0D  70  
T0D  H14   H14  H   0  1  N  N  N   9.977  -9.465  -3.114  ?  ?  ?  H14   T0D  71  
T0D  H15   H15  H   0  1  N  N  N   9.734  -9.633  -1.342  ?  ?  ?  H15   T0D  72  
T0D  H16   H16  H   0  1  N  N  N   6.865  -5.304   2.623  ?  ?  ?  H16   T0D  73  
T0D  H17   H17  H   0  1  N  N  N   4.450  -4.869   2.685  ?  ?  ?  H17   T0D  74  
T0D  H18   H18  H   0  1  N  N  N   4.236  -5.701   1.107  ?  ?  ?  H18   T0D  75  
T0D  H35   H35  H   0  1  N  N  N       ?       ?       ?  ?  ?  ?  H35   T0D  76  
T0D  H36   H36  H   0  1  N  N  N       ?       ?       ?  ?  ?  ?  H36   T0D  77  
T0D  H37   H37  H   0  1  N  N  N       ?       ?       ?  ?  ?  ?  H37   T0D  78  
#   #
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
T0D  C31   C32  DOUB  Y  N   1  
T0D  C31   C29  SING  Y  N   2  
T0D  C32   C33  SING  Y  N   3  
T0D  CL30  C29  SING  N  N   4  
T0D  C29   C28  DOUB  Y  N   5  
T0D  C33   C27  DOUB  Y  N   6  
T0D  C28   C27  SING  Y  N   7  
T0D  C27   C02  SING  N  N   8  
T0D  C01   C02  SING  N  N   9  
T0D  C26   C02  SING  N  N  10  
T0D  C02   C03  SING  N  N  11  
T0D  C03   O04  SING  N  N  12  
T0D  O04   C05  SING  N  N  13  
T0D  C05   O25  DOUB  N  N  14  
T0D  C05   N06  SING  N  N  15  
T0D  C11   C09  SING  N  N  16  
T0D  C09   C10  SING  N  N  17  
T0D  C09   C08  SING  N  N  18  
T0D  N06   C07  SING  N  N  19  
T0D  C07   C08  SING  N  N  20  
T0D  C07   C12  SING  N  N  21  
T0D  C12   N13  SING  N  N  22  
T0D  C12   O24  DOUB  N  N  23  
T0D  O21   C17  DOUB  N  N  24  
T0D  C17   C16  SING  N  N  25  
T0D  C17   N18  SING  N  N  26  
T0D  N13   C14  SING  N  N  27  
T0D  C16   C15  SING  N  N  28  
T0D  C16   C20  SING  N  N  29  
T0D  N18   C19  SING  N  N  30  
T0D  C19   C20  SING  N  N  31  
T0D  C15   C14  SING  N  N  32  
T0D  C14   C22  SING  N  N  33  
T0D  C22   O23  SING  N  N  34  
T0D  C22   S1   SING  N  N  35  
T0D  C01   H1   SING  N  N  36  
T0D  C03   H4   SING  N  N  37  
T0D  C07   H6   SING  N  N  38  
T0D  C08   H7   SING  N  N  39  
T0D  C16   H19  SING  N  N  40  
T0D  C19   H20  SING  N  N  41  
T0D  C19   H21  SING  N  N  42  
T0D  C20   H22  SING  N  N  43  
T0D  C20   H23  SING  N  N  44  
T0D  C22   H24  SING  N  N  45  
T0D  C26   H25  SING  N  N  46  
T0D  C26   H26  SING  N  N  47  
T0D  C26   H27  SING  N  N  48  
T0D  C28   H28  SING  N  N  49  
T0D  C31   H29  SING  N  N  50  
T0D  C32   H30  SING  N  N  51  
T0D  C33   H31  SING  N  N  52  
T0D  N06   H32  SING  N  N  53  
T0D  N13   H33  SING  N  N  54  
T0D  N18   H34  SING  N  N  55  
T0D  S1    O1   DOUB  N  N  56  
T0D  S1    O2   DOUB  N  N  57  
T0D  S1    O3   SING  N  N  58  
T0D  O3    H38  SING  N  N  59  
T0D  O23   C24  SING  N  N  60  
T0D  C24   C25  SING  N  N  61  
T0D  C24   O26  DOUB  N  N  62  
T0D  C01   H3   SING  N  N  63  
T0D  C01   H8   SING  N  N  64  
T0D  C03   H5   SING  N  N  65  
T0D  C08   H2   SING  N  N  66  
T0D  C09   H9   SING  N  N  67  
T0D  C10   H10  SING  N  N  68  
T0D  C10   H11  SING  N  N  69  
T0D  C10   H12  SING  N  N  70  
T0D  C11   H13  SING  N  N  71  
T0D  C11   H14  SING  N  N  72  
T0D  C11   H15  SING  N  N  73  
T0D  C14   H16  SING  N  N  74  
T0D  C15   H17  SING  N  N  75  
T0D  C15   H18  SING  N  N  76  
T0D  C25   H35  SING  N  N  77  
T0D  C25   H36  SING  N  N  78  
T0D  C25   H37  SING  N  N  79  
#   #
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
T0D  SMILES            ACDLabs               12.01  "CC(COC(=O)NC(CC(C)C)C(NC(C(OC(C)=O)S(=O)(=O)O)CC1CCNC1=O)=O)(C)c2cc(ccc2)Cl"  
T0D  InChI             InChI                 1.03   "InChI=1S/C26H38ClN3O9S/c1-15(2)11-20(30-25(34)38-14-26(4,5)18-7-6-8-19(27)13-18)23(33)29-21(12-17-9-10-28-22(17)32)24(39-16(3)31)40(35,36)37/h6-8,13,15,17,20-21,24H,9-12,14H2,1-5H3,(H,28,32)(H,29,33)(H,30,34)(H,35,36,37)/t17-,20-,21-,24+/m0/s1"  
T0D  InChIKey          InChI                 1.03   VMQGICNJRCGQME-COFNMNJVSA-N  
T0D  SMILES_CANONICAL  CACTVS                3.385  "CC(C)C[C@H](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](OC(C)=O)[S](O)(=O)=O"  
T0D  SMILES            CACTVS                3.385  "CC(C)C[CH](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](OC(C)=O)[S](O)(=O)=O"  
T0D  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](OC(=O)C)S(=O)(=O)O)NC(=O)OCC(C)(C)c2cccc(c2)Cl"  
T0D  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)CC(C(=O)NC(CC1CCNC1=O)C(OC(=O)C)S(=O)(=O)O)NC(=O)OCC(C)(C)c2cccc(c2)Cl"  
#   #
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
T0D  "SYSTEMATIC NAME"  ACDLabs               12.01  "(1R,2S)-1-(acetyloxy)-2-[(N-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid"  
T0D  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(1~{R},2~{S})-1-acetyloxy-2-[[(2~{S})-2-[[2-(3-chlorophenyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
T0D  "Create component"   2020-03-16  RCSB  
T0D  "Modify descriptor"  2020-03-17  RCSB  
T0D  "Initial release"    2020-09-30  RCSB  
##
