data_Q2P
#

_chem_comp.id                                   Q2P
_chem_comp.name                                 "5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H33 Cl N8 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-11
_chem_comp.pdbx_modified_date                   2020-06-26
_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                       561.033
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    Q2P
_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       6U9R
_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
Q2P  C1   C1   C   0  1  Y  N  N  261.600  -89.047  213.563    8.352   0.786   1.177  C1   Q2P   1  
Q2P  O1   O1   O   0  1  N  N  N  265.750  -92.805  217.920    2.521   4.105   0.554  O1   Q2P   2  
Q2P  O2   O2   O   0  1  N  N  N  267.428  -84.373  220.111   -0.288  -4.284   2.258  O2   Q2P   3  
Q2P  C2   C2   C   0  1  Y  N  N  263.705  -89.157  214.441    6.315   0.297   0.232  C2   Q2P   4  
Q2P  N    N1   N   0  1  N  N  N  263.860  -88.896  210.776    8.899  -2.096  -0.866  N    Q2P   5  
Q2P  C3   C3   C   0  1  Y  N  N  264.286  -89.066  213.148    6.900  -0.791  -0.438  C3   Q2P   6  
Q2P  O3   O3   O   0  1  N  N  N  268.545  -85.991  221.078   -1.366  -4.966   0.454  O3   Q2P   7  
Q2P  C4   C4   C   0  1  Y  N  N  265.971  -89.152  214.522    4.801  -0.748  -0.983  C4   Q2P   8  
Q2P  C5   C5   C   0  1  N  N  R  264.653  -89.524  216.749    3.976   1.261   0.301  C5   Q2P   9  
Q2P  C6   C6   C   0  1  N  N  R  264.359  -91.054  216.981    4.000   2.528  -0.591  C6   Q2P  10  
Q2P  C7   C7   C   0  1  N  N  S  265.750  -91.626  217.172    2.559   3.067  -0.428  C7   Q2P  11  
Q2P  C8   C8   C   0  1  N  N  R  266.420  -90.432  217.914    1.750   1.845   0.048  C8   Q2P  12  
Q2P  C9   C9   C   0  1  N  N  N  267.952  -90.400  217.696    0.610   1.562  -0.933  C9   Q2P  13  
Q2P  C10  C10  C   0  1  N  N  N  269.264  -89.620  219.680   -1.595   0.564  -0.992  C10  Q2P  14  
Q2P  C11  C11  C   0  1  N  N  N  268.231  -90.194  220.683   -2.642   0.138   0.039  C11  Q2P  15  
Q2P  C12  C12  C   0  1  N  N  N  268.664  -90.324  222.163   -3.107   1.280   0.960  C12  Q2P  16  
Q2P  C13  C13  C   0  1  N  N  N  267.396  -88.558  223.606   -5.447   1.815   0.581  C13  Q2P  17  
Q2P  C14  C14  C   0  1  Y  N  N  266.004  -87.966  223.563   -6.842   1.251   0.650  C14  Q2P  18  
Q2P  C15  C15  C   0  1  Y  N  N  265.801  -86.650  223.108   -7.457   0.786  -0.498  C15  Q2P  19  
Q2P  C16  C16  C   0  1  Y  N  N  264.469  -86.170  223.013   -8.738   0.268  -0.435  C16  Q2P  20  
Q2P  C17  C17  C   0  1  Y  N  N  263.351  -86.925  223.347   -9.403   0.214   0.778  C17  Q2P  21  
Q2P  C18  C18  C   0  1  Y  N  N  263.563  -88.244  223.819   -8.787   0.678   1.924  C18  Q2P  22  
Q2P  C24  C19  C   0  1  N  N  N  267.979  -85.584  220.084   -0.548  -4.223   0.942  C24  Q2P  23  
Q2P  C23  C20  C   0  1  N  N  S  267.800  -86.330  218.750    0.179  -3.227   0.075  C23  Q2P  24  
Q2P  N7   N2   N   0  1  N  N  N  267.207  -85.485  217.686    0.101  -3.652  -1.329  N7   Q2P  25  
Q2P  C22  C21  C   0  1  N  N  N  269.210  -86.792  218.293   -0.467  -1.849   0.229  C22  Q2P  26  
Q2P  C21  C22  C   0  1  N  N  N  269.160  -88.170  217.574    0.345  -0.815  -0.553  C21  Q2P  27  
Q2P  N5   N3   N   0  1  N  N  N  268.509  -89.221  218.466   -0.259   0.513  -0.383  N5   Q2P  28  
Q2P  O    O4   O   0  1  N  N  N  263.697  -91.108  218.190    4.957   3.473  -0.108  O    Q2P  29  
Q2P  O4   O5   O   0  1  N  N  N  265.869  -89.242  217.354    2.651   0.726   0.092  O4   Q2P  30  
Q2P  N4   N4   N   0  1  Y  N  N  264.789  -89.242  215.322    4.994   0.302  -0.136  N4   Q2P  31  
Q2P  N2   N5   N   0  1  Y  N  N  262.334  -89.144  214.707    7.074   1.054   1.018  N2   Q2P  32  
Q2P  N1   N6   N   0  1  Y  N  N  262.042  -88.975  212.260    8.945  -0.227   0.572  N1   Q2P  33  
Q2P  N3   N7   N   0  1  Y  N  N  265.698  -89.054  213.217    5.922  -1.387  -1.161  N3   Q2P  34  
Q2P  C    C23  C   0  1  Y  N  N  263.390  -88.989  212.048    8.269  -1.036  -0.237  C    Q2P  35  
Q2P  C20  C24  C   0  1  N  N  N  267.164  -89.158  221.177   -4.081   0.126  -0.508  C20  Q2P  36  
Q2P  N6   N8   N   0  1  N  N  N  267.378  -89.621  222.570   -4.471   0.736   0.783  N6   Q2P  37  
Q2P  C19  C25  C   0  1  Y  N  N  264.890  -88.774  223.924   -7.505   1.191   1.861  C19  Q2P  38  
Q2P  CL   CL1  CL  0  0  N  N  N  264.229  -84.547  222.487   -9.511  -0.315  -1.876  CL   Q2P  39  
Q2P  H7   H1   H   0  1  N  N  N  260.528  -89.023  213.695    8.940   1.422   1.823  H7   Q2P  40  
Q2P  H10  H2   H   0  1  N  N  N  266.641  -93.123  218.011    3.062   4.876   0.333  H10  Q2P  41  
Q2P  H30  H3   H   0  1  N  N  N  267.569  -83.979  220.964   -0.779  -4.938   2.773  H30  Q2P  42  
Q2P  H6   H4   H   0  1  N  N  N  263.091  -88.826  210.140    9.844  -2.255  -0.719  H6   Q2P  43  
Q2P  H5   H5   H   0  1  N  N  N  264.436  -88.083  210.692    8.394  -2.679  -1.454  H5   Q2P  44  
Q2P  H8   H6   H   0  1  N  N  N  266.972  -89.162  214.927    3.860  -1.008  -1.444  H8   Q2P  45  
Q2P  H    H7   H   0  1  N  N  N  263.835  -88.932  217.184    4.122   1.526   1.348  H    Q2P  46  
Q2P  H1   H8   H   0  1  N  N  N  263.824  -91.504  216.132    4.203   2.268  -1.630  H1   Q2P  47  
Q2P  H2   H9   H   0  1  N  N  N  266.235  -91.765  216.194    2.176   3.430  -1.382  H2   Q2P  48  
Q2P  H3   H10  H   0  1  N  N  N  266.204  -90.503  218.990    1.344   2.033   1.043  H3   Q2P  49  
Q2P  H11  H11  H   0  1  N  N  N  268.401  -91.333  218.066    0.029   2.471  -1.088  H11  Q2P  50  
Q2P  H12  H12  H   0  1  N  N  N  268.174  -90.285  216.625    1.025   1.229  -1.884  H12  Q2P  51  
Q2P  H14  H13  H   0  1  N  N  N  270.011  -90.386  219.426   -1.631  -0.110  -1.847  H14  Q2P  52  
Q2P  H13  H14  H   0  1  N  N  N  269.769  -88.746  220.116   -1.805   1.582  -1.323  H13  Q2P  53  
Q2P  H15  H15  H   0  1  N  N  N  267.761  -91.115  220.308   -2.368  -0.773   0.571  H15  Q2P  54  
Q2P  H17  H16  H   0  1  N  N  N  268.747  -91.361  222.522   -2.732   1.202   1.980  H17  Q2P  55  
Q2P  H16  H17  H   0  1  N  N  N  269.582  -89.773  222.417   -2.971   2.273   0.531  H16  Q2P  56  
Q2P  H19  H18  H   0  1  N  N  N  267.607  -88.985  224.598   -5.287   2.272  -0.396  H19  Q2P  57  
Q2P  H18  H19  H   0  1  N  N  N  268.151  -87.795  223.367   -5.321   2.569   1.359  H18  Q2P  58  
Q2P  H20  H20  H   0  1  N  N  N  266.637  -86.022  222.838   -6.938   0.829  -1.444  H20  Q2P  59  
Q2P  H21  H21  H   0  1  N  N  N  262.354  -86.520  223.250  -10.403  -0.191   0.828  H21  Q2P  60  
Q2P  H22  H22  H   0  1  N  N  N  262.718  -88.854  224.102   -9.306   0.636   2.871  H22  Q2P  61  
Q2P  H4   H23  H   0  1  N  N  N  267.171  -87.217  218.916    1.224  -3.175   0.381  H4   Q2P  62  
Q2P  H32  H24  H   0  1  N  N  N  266.297  -85.181  217.969   -0.859  -3.708  -1.636  H32  Q2P  63  
Q2P  H31  H25  H   0  1  N  N  N  267.791  -84.688  217.529    0.635  -3.036  -1.923  H31  Q2P  64  
Q2P  H29  H27  H   0  1  N  N  N  269.861  -86.874  219.176   -1.485  -1.880  -0.160  H29  Q2P  65  
Q2P  H28  H28  H   0  1  N  N  N  269.623  -86.044  217.601   -0.489  -1.573   1.283  H28  Q2P  66  
Q2P  H26  H29  H   0  1  N  N  N  268.577  -88.072  216.647    1.369  -0.799  -0.178  H26  Q2P  67  
Q2P  H27  H30  H   0  1  N  N  N  270.185  -88.488  217.331    0.350  -1.080  -1.610  H27  Q2P  68  
Q2P  H9   H32  H   0  1  N  N  N  263.486  -92.011  218.396    5.009   4.283  -0.633  H9   Q2P  69  
Q2P  H24  H33  H   0  1  N  N  N  267.441  -88.108  221.003   -4.230   0.781  -1.366  H24  Q2P  70  
Q2P  H25  H34  H   0  1  N  N  N  266.149  -89.338  220.793   -4.485  -0.876  -0.660  H25  Q2P  71  
Q2P  H23  H36  H   0  1  N  N  N  265.044  -89.783  224.276   -7.022   1.550   2.758  H23  Q2P  72  
#   #
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
Q2P  N    C    SING  N  N   1  
Q2P  C    N1   DOUB  Y  N   2  
Q2P  C    C3   SING  Y  N   3  
Q2P  N1   C1   SING  Y  N   4  
Q2P  C3   N3   SING  Y  N   5  
Q2P  C3   C2   DOUB  Y  N   6  
Q2P  N3   C4   DOUB  Y  N   7  
Q2P  C1   N2   DOUB  Y  N   8  
Q2P  C2   N2   SING  Y  N   9  
Q2P  C2   N4   SING  Y  N  10  
Q2P  C4   N4   SING  Y  N  11  
Q2P  N4   C5   SING  N  N  12  
Q2P  C5   C6   SING  N  N  13  
Q2P  C5   O4   SING  N  N  14  
Q2P  C6   C7   SING  N  N  15  
Q2P  C6   O    SING  N  N  16  
Q2P  C7   C8   SING  N  N  17  
Q2P  C7   O1   SING  N  N  18  
Q2P  O4   C8   SING  N  N  19  
Q2P  C21  C22  SING  N  N  20  
Q2P  C21  N5   SING  N  N  21  
Q2P  N7   C23  SING  N  N  22  
Q2P  C9   C8   SING  N  N  23  
Q2P  C9   N5   SING  N  N  24  
Q2P  C22  C23  SING  N  N  25  
Q2P  N5   C10  SING  N  N  26  
Q2P  C23  C24  SING  N  N  27  
Q2P  C10  C11  SING  N  N  28  
Q2P  C24  O2   SING  N  N  29  
Q2P  C24  O3   DOUB  N  N  30  
Q2P  C11  C20  SING  N  N  31  
Q2P  C11  C12  SING  N  N  32  
Q2P  C20  N6   SING  N  N  33  
Q2P  C12  N6   SING  N  N  34  
Q2P  CL   C16  SING  N  N  35  
Q2P  N6   C13  SING  N  N  36  
Q2P  C16  C15  DOUB  Y  N  37  
Q2P  C16  C17  SING  Y  N  38  
Q2P  C15  C14  SING  Y  N  39  
Q2P  C17  C18  DOUB  Y  N  40  
Q2P  C14  C13  SING  N  N  41  
Q2P  C14  C19  DOUB  Y  N  42  
Q2P  C18  C19  SING  Y  N  43  
Q2P  C1   H7   SING  N  N  44  
Q2P  O1   H10  SING  N  N  45  
Q2P  O2   H30  SING  N  N  46  
Q2P  N    H6   SING  N  N  47  
Q2P  N    H5   SING  N  N  48  
Q2P  C4   H8   SING  N  N  49  
Q2P  C5   H    SING  N  N  50  
Q2P  C6   H1   SING  N  N  51  
Q2P  C7   H2   SING  N  N  52  
Q2P  C8   H3   SING  N  N  53  
Q2P  C9   H11  SING  N  N  54  
Q2P  C9   H12  SING  N  N  55  
Q2P  C10  H14  SING  N  N  56  
Q2P  C10  H13  SING  N  N  57  
Q2P  C11  H15  SING  N  N  58  
Q2P  C12  H17  SING  N  N  59  
Q2P  C12  H16  SING  N  N  60  
Q2P  C13  H19  SING  N  N  61  
Q2P  C13  H18  SING  N  N  62  
Q2P  C15  H20  SING  N  N  63  
Q2P  C17  H21  SING  N  N  64  
Q2P  C18  H22  SING  N  N  65  
Q2P  C23  H4   SING  N  N  66  
Q2P  N7   H32  SING  N  N  67  
Q2P  N7   H31  SING  N  N  68  
Q2P  C22  H29  SING  N  N  69  
Q2P  C22  H28  SING  N  N  70  
Q2P  C21  H26  SING  N  N  71  
Q2P  C21  H27  SING  N  N  72  
Q2P  O    H9   SING  N  N  73  
Q2P  C20  H24  SING  N  N  74  
Q2P  C20  H25  SING  N  N  75  
Q2P  C19  H23  SING  N  N  76  
#   #
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
Q2P  SMILES            ACDLabs               12.01  "c2nc1n(cnc1c(N)n2)C5C(C(O)C(CN(CC3CN(C3)Cc4cccc(c4)Cl)CCC(C(O)=O)N)O5)O"  
Q2P  InChI             InChI                 1.03   "InChI=1S/C25H33ClN8O5/c26-16-3-1-2-14(6-16)7-33-9-15(10-33)8-32(5-4-17(27)25(37)38)11-18-20(35)21(36)24(39-18)34-13-31-19-22(28)29-12-30-23(19)34/h1-3,6,12-13,15,17-18,20-21,24,35-36H,4-5,7-11,27H2,(H,37,38)(H2,28,29,30)/t17-,18+,20+,21+,24+/m0/s1"  
Q2P  InChIKey          InChI                 1.03   XCVJSTZYHUNTCU-XCPBYIKRSA-N  
Q2P  SMILES_CANONICAL  CACTVS                3.385  "N[C@@H](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O"  
Q2P  SMILES            CACTVS                3.385  "N[CH](CCN(CC1CN(C1)Cc2cccc(Cl)c2)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O"  
Q2P  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)Cl)CN2CC(C2)CN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O"  
Q2P  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)Cl)CN2CC(C2)CN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O"  
#   #
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
Q2P  "SYSTEMATIC NAME"  ACDLabs               12.01  "5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine"  
Q2P  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[1-[(3-chlorophenyl)methyl]azetidin-3-yl]methyl]amino]-2-azanyl-butanoic 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
Q2P  "Create component"  2019-09-11  RCSB  
Q2P  "Initial release"   2020-07-01  RCSB  
##
