data_YNY
#

_chem_comp.id                                   YNY
_chem_comp.name                                 "methyl (8R)-8-{[(4P)-6-amino-3H-purin-3-yl]methyl}-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H28 N8 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-15
_chem_comp.pdbx_modified_date                   2021-11-12
_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                       612.593
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YNY
_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       7LXJ
_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
YNY  C20   C1   C  0  1  Y  N  N  -36.948   -7.916  15.632    0.240   2.606  -1.098  C20   YNY   1  
YNY  C21   C2   C  0  1  N  N  N  -36.077   -5.373  18.052   -0.378  -0.175   0.396  C21   YNY   2  
YNY  C23   C3   C  0  1  N  N  N  -34.493   -3.389  17.552    0.300  -2.530  -0.075  C23   YNY   3  
YNY  C25   C4   C  0  1  Y  N  N  -35.376   -2.474  16.826    1.722  -2.169  -0.001  C25   YNY   4  
YNY  C18   C5   C  0  1  Y  N  N  -36.778   -7.131  13.623    1.917   2.322  -2.422  C18   YNY   5  
YNY  C16   C6   C  0  1  Y  N  N  -38.134   -8.233  14.914    1.191   3.625  -0.867  C16   YNY   6  
YNY  C10   C7   C  0  1  N  N  N  -35.613   -7.978  17.752   -1.926   1.569  -0.557  C10   YNY   7  
YNY  C26   C8   C  0  1  Y  N  N  -36.724   -2.414  16.900    2.761  -2.992  -0.305  C26   YNY   8  
YNY  C27   C9   C  0  1  Y  N  N  -37.151   -1.346  16.053    3.960  -2.267  -0.105  C27   YNY   9  
YNY  C14   C10  C  0  1  Y  N  N  -39.154   -8.955  15.521    0.912   4.589   0.117  C14   YNY  10  
YNY  C28   C11  C  0  1  Y  N  N  -38.416   -0.839  15.740    5.317  -2.594  -0.256  C28   YNY  11  
YNY  N17   N1   N  0  1  Y  N  N  -38.010   -7.704  13.622    2.207   3.395  -1.716  N17   YNY  12  
YNY  O24   O1   O  0  1  N  N  N  -33.323   -3.076  17.563   -0.025  -3.681  -0.296  O24   YNY  13  
YNY  C01   C12  C  0  1  N  N  N  -34.146  -12.385  22.364  -10.025   0.490   0.358  C01   YNY  14  
YNY  C03   C13  C  0  1  N  N  N  -33.012  -10.252  22.483   -7.637   0.436   0.391  C03   YNY  15  
YNY  C05   C14  C  0  1  Y  N  N  -33.154   -9.000  21.708   -6.344  -0.250   0.272  C05   YNY  16  
YNY  C06   C15  C  0  1  Y  N  N  -34.208   -8.655  20.887   -5.125   0.335   0.415  C06   YNY  17  
YNY  C07   C16  C  0  1  Y  N  N  -33.945   -7.361  20.357   -4.141  -0.666   0.225  C07   YNY  18  
YNY  C08   C17  C  0  1  Y  N  N  -34.599   -6.512  19.501   -2.739  -0.650   0.254  C08   YNY  19  
YNY  C09   C18  C  0  1  N  N  R  -35.858   -6.736  18.761   -1.765   0.479   0.505  C09   YNY  20  
YNY  C12   C19  C  0  1  Y  N  N  -37.886   -9.031  17.439   -1.110   3.564   0.574  C12   YNY  21  
YNY  C29   C20  C  0  1  Y  N  N  -38.524    0.215  14.867    6.283  -1.653   0.022  C29   YNY  22  
YNY  C31   C21  C  0  1  N  N  N  -40.504    1.182  15.679    7.900  -3.294  -0.570  C31   YNY  23  
YNY  C32   C22  C  0  1  Y  N  N  -37.370    0.810  14.279    5.920  -0.375   0.454  C32   YNY  24  
YNY  C34   C23  C  0  1  N  N  N  -38.145    3.005  13.789    7.383   0.586   2.065  C34   YNY  25  
YNY  C35   C24  C  0  1  Y  N  N  -36.110    0.312  14.594    4.586  -0.038   0.608  C35   YNY  26  
YNY  C37   C25  C  0  1  N  N  N  -34.219    1.619  14.956    3.956   2.179   0.019  C37   YNY  27  
YNY  C38   C26  C  0  1  Y  N  N  -36.001   -0.778  15.480    3.595  -0.979   0.330  C38   YNY  28  
YNY  C40   C27  C  0  1  Y  N  N  -34.044   -5.294  19.176   -2.025  -1.807   0.029  C40   YNY  29  
YNY  C41   C28  C  0  1  Y  N  N  -32.787   -4.865  19.696   -2.714  -3.002  -0.230  C41   YNY  30  
YNY  C42   C29  C  0  1  Y  N  N  -32.118   -5.725  20.565   -4.090  -3.035  -0.262  C42   YNY  31  
YNY  C44   C30  C  0  1  Y  N  N  -32.692   -6.942  20.909   -4.823  -1.868  -0.036  C44   YNY  32  
YNY  N11   N2   N  0  1  Y  N  N  -36.809   -8.322  16.930   -0.914   2.607  -0.349  N11   YNY  33  
YNY  N13   N3   N  0  1  Y  N  N  -38.991   -9.349  16.810   -0.236   4.511   0.796  N13   YNY  34  
YNY  N15   N4   N  0  1  N  N  N  -40.327   -9.278  14.897    1.807   5.596   0.376  N15   YNY  35  
YNY  N19   N5   N  0  1  Y  N  N  -36.070   -7.202  14.796    0.733   1.842  -2.061  N19   YNY  36  
YNY  N22   N6   N  0  1  N  N  N  -34.818   -4.566  18.285   -0.645  -1.585   0.101  N22   YNY  37  
YNY  N39   N7   N  0  1  Y  N  N  -34.916   -1.476  15.969    2.218  -0.937   0.382  N39   YNY  38  
YNY  N45   N8   N  0  1  Y  N  N  -32.226   -7.948  21.739   -6.172  -1.593  -0.004  N45   YNY  39  
YNY  O02   O2   O  0  1  N  N  N  -34.113  -11.002  22.665   -8.785  -0.253   0.227  O02   YNY  40  
YNY  O04   O3   O  0  1  N  N  N  -31.938  -10.602  22.964   -7.674   1.626   0.637  O04   YNY  41  
YNY  O30   O4   O  0  1  N  N  N  -39.764    0.704  14.571    7.597  -1.970  -0.125  O30   YNY  42  
YNY  O33   O5   O  0  1  N  N  N  -37.410    1.863  13.407    6.884   0.545   0.726  O33   YNY  43  
YNY  O36   O6   O  0  1  N  N  N  -34.960    0.822  14.073    4.242   1.209   1.029  O36   YNY  44  
YNY  O43   O7   O  0  1  N  N  N  -30.896   -5.382  21.148   -4.736  -4.204  -0.516  O43   YNY  45  
YNY  H211  H1   H  0  0  N  N  N  -36.947   -4.855  18.483    0.193   0.280  -0.413  H211  YNY  46  
YNY  H212  H2   H  0  0  N  N  N  -36.238   -5.526  16.975    0.160  -0.080   1.339  H212  YNY  47  
YNY  H181  H3   H  0  0  N  N  N  -36.377   -6.645  12.746    2.549   1.898  -3.189  H181  YNY  48  
YNY  H101  H4   H  0  0  N  N  N  -35.334   -8.860  18.347   -1.801   1.132  -1.548  H101  YNY  49  
YNY  H102  H5   H  0  0  N  N  N  -34.787   -7.718  17.073   -2.920   2.009  -0.478  H102  YNY  50  
YNY  H261  H6   H  0  0  N  N  N  -37.361   -3.055  17.491    2.685  -4.016  -0.639  H261  YNY  51  
YNY  H281  H7   H  0  0  N  N  N  -39.301   -1.273  16.181    5.602  -3.581  -0.590  H281  YNY  52  
YNY  H013  H9   H  0  0  N  N  N  -35.144  -12.787  22.592  -10.053   1.286  -0.386  H013  YNY  53  
YNY  H011  H10  H  0  0  N  N  N  -33.926  -12.533  21.296  -10.869  -0.182   0.203  H011  YNY  54  
YNY  H012  H11  H  0  0  N  N  N  -33.393  -12.910  22.970  -10.084   0.924   1.357  H012  YNY  55  
YNY  H061  H12  H  0  0  N  N  N  -35.079   -9.260  20.683   -4.940   1.376   0.634  H061  YNY  56  
YNY  H091  H13  H  0  0  N  N  N  -36.696   -6.963  19.437   -1.912   0.896   1.502  H091  YNY  57  
YNY  H121  H14  H  0  0  N  N  N  -37.806   -9.357  18.466   -2.021   3.550   1.153  H121  YNY  58  
YNY  H311  H15  H  0  0  N  N  N  -41.482    1.552  15.336    8.981  -3.414  -0.644  H311  YNY  59  
YNY  H312  H16  H  0  0  N  N  N  -40.654    0.365  16.400    7.502  -4.016   0.143  H312  YNY  60  
YNY  H313  H17  H  0  0  N  N  N  -39.952    2.001  16.163    7.448  -3.461  -1.548  H313  YNY  61  
YNY  H343  H18  H  0  0  N  N  N  -38.086    3.763  12.994    6.565   0.807   2.751  H343  YNY  62  
YNY  H341  H19  H  0  0  N  N  N  -39.196    2.726  13.953    7.819  -0.380   2.319  H341  YNY  63  
YNY  H342  H20  H  0  0  N  N  N  -37.726    3.417  14.719    8.145   1.361   2.146  H342  YNY  64  
YNY  H372  H21  H  0  0  N  N  N  -33.313    1.984  14.449    4.801   2.252  -0.665  H372  YNY  65  
YNY  H371  H22  H  0  0  N  N  N  -34.830    2.476  15.277    3.066   1.876  -0.533  H371  YNY  66  
YNY  H373  H23  H  0  0  N  N  N  -33.933    1.023  15.835    3.781   3.149   0.486  H373  YNY  67  
YNY  H411  H24  H  0  0  N  N  N  -32.368   -3.907  19.426   -2.156  -3.910  -0.406  H411  YNY  68  
YNY  H151  H25  H  0  0  N  N  N  -40.913   -9.784  15.530    2.639   5.646  -0.121  H151  YNY  69  
YNY  H152  H26  H  0  0  N  N  N  -40.792   -8.441  14.609    1.608   6.258   1.057  H152  YNY  70  
YNY  H391  H28  H  0  0  N  N  N  -33.958   -1.296  15.745    1.685  -0.171   0.646  H391  YNY  71  
YNY  H451  H29  H  0  0  N  N  N  -31.377   -7.928  22.268   -6.884  -2.235  -0.149  H451  YNY  72  
YNY  H431  H30  H  0  0  N  N  N  -30.600   -6.092  21.705   -5.007  -4.684   0.279  H431  YNY  73  
#   #
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
YNY  O33  C34   SING  N  N   1  
YNY  O33  C32   SING  N  N   2  
YNY  N17  C18   DOUB  Y  N   3  
YNY  N17  C16   SING  Y  N   4  
YNY  C18  N19   SING  Y  N   5  
YNY  O36  C35   SING  N  N   6  
YNY  O36  C37   SING  N  N   7  
YNY  C32  C35   DOUB  Y  N   8  
YNY  C32  C29   SING  Y  N   9  
YNY  O30  C29   SING  N  N  10  
YNY  O30  C31   SING  N  N  11  
YNY  C35  C38   SING  Y  N  12  
YNY  N19  C20   DOUB  Y  N  13  
YNY  C29  C28   DOUB  Y  N  14  
YNY  N15  C14   SING  N  N  15  
YNY  C16  C14   DOUB  Y  N  16  
YNY  C16  C20   SING  Y  N  17  
YNY  C38  N39   SING  Y  N  18  
YNY  C38  C27   DOUB  Y  N  19  
YNY  C14  N13   SING  Y  N  20  
YNY  C20  N11   SING  Y  N  21  
YNY  C28  C27   SING  Y  N  22  
YNY  N39  C25   SING  Y  N  23  
YNY  C27  C26   SING  Y  N  24  
YNY  N13  C12   DOUB  Y  N  25  
YNY  C25  C26   DOUB  Y  N  26  
YNY  C25  C23   SING  N  N  27  
YNY  N11  C12   SING  Y  N  28  
YNY  N11  C10   SING  N  N  29  
YNY  C23  O24   DOUB  N  N  30  
YNY  C23  N22   SING  N  N  31  
YNY  C10  C09   SING  N  N  32  
YNY  C21  N22   SING  N  N  33  
YNY  C21  C09   SING  N  N  34  
YNY  N22  C40   SING  N  N  35  
YNY  C09  C08   SING  N  N  36  
YNY  C40  C08   DOUB  Y  N  37  
YNY  C40  C41   SING  Y  N  38  
YNY  C08  C07   SING  Y  N  39  
YNY  C41  C42   DOUB  Y  N  40  
YNY  C07  C06   SING  Y  N  41  
YNY  C07  C44   DOUB  Y  N  42  
YNY  C42  C44   SING  Y  N  43  
YNY  C42  O43   SING  N  N  44  
YNY  C06  C05   DOUB  Y  N  45  
YNY  C44  N45   SING  Y  N  46  
YNY  C05  N45   SING  Y  N  47  
YNY  C05  C03   SING  N  N  48  
YNY  C01  O02   SING  N  N  49  
YNY  C03  O02   SING  N  N  50  
YNY  C03  O04   DOUB  N  N  51  
YNY  C21  H211  SING  N  N  52  
YNY  C21  H212  SING  N  N  53  
YNY  C18  H181  SING  N  N  54  
YNY  C10  H101  SING  N  N  55  
YNY  C10  H102  SING  N  N  56  
YNY  C26  H261  SING  N  N  57  
YNY  C28  H281  SING  N  N  58  
YNY  C01  H013  SING  N  N  59  
YNY  C01  H011  SING  N  N  60  
YNY  C01  H012  SING  N  N  61  
YNY  C06  H061  SING  N  N  62  
YNY  C09  H091  SING  N  N  63  
YNY  C12  H121  SING  N  N  64  
YNY  C31  H311  SING  N  N  65  
YNY  C31  H312  SING  N  N  66  
YNY  C31  H313  SING  N  N  67  
YNY  C34  H343  SING  N  N  68  
YNY  C34  H341  SING  N  N  69  
YNY  C34  H342  SING  N  N  70  
YNY  C37  H372  SING  N  N  71  
YNY  C37  H371  SING  N  N  72  
YNY  C37  H373  SING  N  N  73  
YNY  C41  H411  SING  N  N  74  
YNY  N15  H151  SING  N  N  75  
YNY  N15  H152  SING  N  N  76  
YNY  N39  H391  SING  N  N  77  
YNY  N45  H451  SING  N  N  78  
YNY  O43  H431  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
YNY  SMILES            ACDLabs               12.01  "COc1cc2cc([NH]c2c(OC)c1OC)C(=O)N1CC(CN2C=NC(N)=C3N=CN=C32)c2c1cc(O)c1[NH]c(cc12)C(=O)OC"  
YNY  InChI             InChI                 1.03   "InChI=1S/C30H28N8O7/c1-42-20-6-13-5-16(35-22(13)26(44-3)25(20)43-2)29(40)38-10-14(9-37-12-34-27(31)24-28(37)33-11-32-24)21-15-7-17(30(41)45-4)36-23(15)19(39)8-18(21)38/h5-8,11-12,14,35-36,39H,9-10,31H2,1-4H3/t14-/m1/s1"  
YNY  InChIKey          InChI                 1.03   AZHBDEJKEVQJNC-CQSZACIVSA-N  
YNY  SMILES_CANONICAL  CACTVS                3.385  "COC(=O)c1[nH]c2c(O)cc3N(C[C@@H](Cn4cnc(N)c5ncnc45)c3c2c1)C(=O)c6[nH]c7c(c6)cc(OC)c(OC)c7OC"  
YNY  SMILES            CACTVS                3.385  "COC(=O)c1[nH]c2c(O)cc3N(C[CH](Cn4cnc(N)c5ncnc45)c3c2c1)C(=O)c6[nH]c7c(c6)cc(OC)c(OC)c7OC"  
YNY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N3C[C@H](c4c3cc(c5c4cc([nH]5)C(=O)OC)O)Cn6cnc(c-7ncnc67)N"  
YNY  SMILES            "OpenEye OEToolkits"  2.0.7  "COc1cc2cc([nH]c2c(c1OC)OC)C(=O)N3CC(c4c3cc(c5c4cc([nH]5)C(=O)OC)O)Cn6cnc(c-7ncnc67)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
YNY  "SYSTEMATIC NAME"  ACDLabs               12.01  "methyl (8R)-8-{[(4P)-6-amino-3H-purin-3-yl]methyl}-4-hydroxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate"  
YNY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "methyl (8~{R})-8-[(6-azanylpurin-3-yl)methyl]-4-oxidanyl-6-[(5,6,7-trimethoxy-1~{H}-indol-2-yl)carbonyl]-7,8-dihydro-3~{H}-pyrrolo[3,2-e]indole-2-carboxylate"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YNY  "Create component"  2021-03-15  RCSB  
YNY  "Initial release"   2021-11-17  RCSB  
##
