data_I0A
#

_chem_comp.id                                   I0A
_chem_comp.name                                 "25-chloro-11-(ethylsulfonyl)-44-morpholino-11H-5,12-dioxa-3-aza-1(3,6)-indola-2(4,2)-pyrimidina-4(1,3)-benzenacyclododecaphane"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C30 H34 Cl N5 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2022-05-27
_chem_comp.pdbx_modified_date                   2022-06-03
_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                       612.139
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    I0A
_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       7VRA
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
I0A  C10  C1   C   0  1  Y  N  N  50.540   0.343  -16.175   4.892  -0.798  -0.026  C10  I0A   1  
I0A  C12  C2   C   0  1  N  N  N  49.956   0.753  -13.785   6.339  -0.601  -1.890  C12  I0A   2  
I0A  C13  C3   C   0  1  N  N  N  48.863   1.230  -12.838   7.456   0.265  -2.481  C13  I0A   3  
I0A  C02  C4   C   0  1  Y  N  N  53.389  -1.009  -23.109  -1.886  -3.599   0.107  C02  I0A   4  
I0A  C03  C5   C   0  1  Y  N  N  54.294  -1.816  -22.437  -1.022  -4.647   0.354  C03  I0A   5  
I0A  C05  C6   C   0  1  Y  N  N  53.245  -1.328  -20.431   0.544  -3.145   1.148  C05  I0A   6  
I0A  C07  C7   C   0  1  Y  N  N  52.253  -0.842  -18.035   2.805  -2.240   1.081  C07  I0A   7  
I0A  C08  C8   C   0  1  Y  N  N  52.201  -1.309  -16.735   4.028  -2.849   0.839  C08  I0A   8  
I0A  C09  C9   C   0  1  Y  N  N  51.348  -0.722  -15.802   5.074  -2.134   0.292  C09  I0A   9  
I0A  C15  C10  C   0  1  N  N  N  47.361   1.716  -14.456   8.213   0.825  -0.278  C15  I0A  10  
I0A  C16  C11  C   0  1  N  N  N  48.205   0.884  -15.416   7.105  -0.035   0.335  C16  I0A  11  
I0A  C17  C12  C   0  1  Y  N  N  50.589   0.824  -17.472   3.667  -0.178   0.202  C17  I0A  12  
I0A  C19  C13  C   0  1  N  N  N  50.391   3.110  -18.150   2.593   1.899   0.681  C19  I0A  13  
I0A  C20  C14  C   0  1  N  N  N  49.285   4.100  -18.531   3.048   3.359   0.728  C20  I0A  14  
I0A  C21  C15  C   0  1  N  N  N  47.907   3.555  -18.187   2.280   4.170  -0.316  C21  I0A  15  
I0A  C22  C16  C   0  1  N  N  N  46.786   4.138  -19.043   1.196   4.997   0.376  C22  I0A  16  
I0A  C23  C17  C   0  1  N  N  N  47.132   4.136  -20.518  -0.183   4.462  -0.015  C23  I0A  17  
I0A  C24  C18  C   0  1  N  N  N  46.012   3.619  -21.416  -1.243   5.045   0.922  C24  I0A  18  
I0A  C26  C19  C   0  1  Y  N  N  51.436   0.235  -18.400   2.619  -0.903   0.744  C26  I0A  19  
I0A  C28  C20  C   0  1  Y  N  N  52.397  -0.371  -22.355  -1.474  -2.295   0.420  C28  I0A  20  
I0A  C29  C21  C   0  1  Y  N  N  51.341   0.571  -22.907  -2.410  -1.194   0.182  C29  I0A  21  
I0A  C30  C22  C   0  1  Y  N  N  51.424   1.378  -23.921  -3.656  -1.318  -0.351  C30  I0A  22  
I0A  C34  C23  C   0  1  N  N  N  50.181   4.855  -24.575  -6.691   0.820   0.394  C34  I0A  23  
I0A  C35  C24  C   0  1  N  N  N  51.306   4.885  -23.530  -8.131   1.120  -0.025  C35  I0A  24  
I0A  C37  C25  C   0  1  Y  N  N  49.448   1.792  -23.192  -3.367   0.890   0.024  C37  I0A  25  
I0A  C38  C26  C   0  1  Y  N  N  48.161   2.262  -22.974  -3.458   2.274   0.127  C38  I0A  26  
I0A  C39  C27  C   0  1  Y  N  N  47.420   1.772  -21.885  -2.405   2.988   0.668  C39  I0A  27  
I0A  C40  C28  C   0  1  Y  N  N  47.986   0.777  -21.025  -1.266   2.331   1.127  C40  I0A  28  
I0A  C41  C29  C   0  1  Y  N  N  49.281   0.301  -21.252  -1.161   0.973   1.023  C41  I0A  29  
I0A  C42  C30  C   0  1  Y  N  N  50.022   0.798  -22.330  -2.201   0.235   0.459  C42  I0A  30  
I0A  N04  N1   N   0  1  Y  N  N  54.188  -1.952  -21.122   0.163  -4.384   0.877  N04  I0A  31  
I0A  N06  N2   N   0  1  N  N  N  53.184  -1.515  -18.971   1.795  -2.974   1.724  N06  I0A  32  
I0A  N11  N3   N   0  1  N  N  N  49.657   0.954  -15.203   5.952  -0.063  -0.578  N11  I0A  33  
I0A  N27  N4   N   0  1  Y  N  N  52.386  -0.559  -21.048  -0.255  -2.111   0.929  N27  I0A  34  
I0A  N31  N5   N   0  1  Y  N  N  50.389   2.079  -24.147  -4.242  -0.092  -0.445  N31  I0A  35  
I0A  O14  O1   O   0  1  N  N  N  48.100   2.225  -13.412   8.555   0.306  -1.567  O14  I0A  36  
I0A  O18  O2   O   0  1  N  N  N  49.754   1.898  -17.838   3.516   1.139  -0.098  O18  I0A  37  
I0A  O25  O3   O   0  1  N  N  N  46.128   2.238  -21.643  -2.476   4.343   0.749  O25  I0A  38  
I0A  O33  O4   O   0  1  N  N  N  48.941   2.992  -26.125  -6.240  -1.098  -1.405  O33  I0A  39  
I0A  O36  O5   O   0  1  N  N  N  51.185   3.103  -26.420  -5.584   1.212  -2.002  O36  I0A  40  
I0A  S32  S1   S   0  1  N  N  N  50.172   3.219  -25.383  -5.765   0.189  -1.032  S32  I0A  41  
I0A  CL1  CL1  CL  0  0  N  N  N  53.520  -0.823  -24.880  -3.454  -3.890  -0.579  CL1  I0A  42  
I0A  H1   H1   H   0  1  N  N  N  50.113  -0.322  -13.616   5.477  -0.588  -2.557  H1   I0A  43  
I0A  H2   H2   H   0  1  N  N  N  50.880   1.300  -13.547   6.695  -1.624  -1.774  H2   I0A  44  
I0A  H3   H3   H   0  1  N  N  N  48.212   0.380  -12.586   7.785  -0.163  -3.428  H3   I0A  45  
I0A  H4   H4   H   0  1  N  N  N  49.329   1.620  -11.921   7.083   1.275  -2.648  H4   I0A  46  
I0A  H5   H5   H   0  1  N  N  N  55.076  -2.328  -22.978  -1.308  -5.663   0.123  H5   I0A  47  
I0A  H6   H6   H   0  1  N  N  N  52.828  -2.137  -16.439   4.165  -3.891   1.090  H6   I0A  48  
I0A  H7   H7   H   0  1  N  N  N  51.316  -1.096  -14.789   6.026  -2.612   0.114  H7   I0A  49  
I0A  H8   H8   H   0  1  N  N  N  46.914   2.553  -15.013   7.863   1.852  -0.381  H8   I0A  50  
I0A  H9   H9   H   0  1  N  N  N  46.562   1.080  -14.046   9.091   0.802   0.367  H9   I0A  51  
I0A  H10  H10  H   0  1  N  N  N  47.995   1.230  -16.439   7.473  -1.050   0.487  H10  I0A  52  
I0A  H11  H11  H   0  1  N  N  N  47.898  -0.167  -15.314   6.801   0.390   1.291  H11  I0A  53  
I0A  H12  H12  H   0  1  N  N  N  51.082   2.969  -18.994   2.555   1.498   1.694  H12  I0A  54  
I0A  H13  H13  H   0  1  N  N  N  50.949   3.481  -17.278   1.603   1.841   0.230  H13  I0A  55  
I0A  H14  H14  H   0  1  N  N  N  49.334   4.292  -19.613   2.855   3.768   1.719  H14  I0A  56  
I0A  H15  H15  H   0  1  N  N  N  49.444   5.041  -17.984   4.116   3.413   0.516  H15  I0A  57  
I0A  H16  H16  H   0  1  N  N  N  47.695   3.786  -17.133   2.968   4.836  -0.837  H16  I0A  58  
I0A  H17  H17  H   0  1  N  N  N  47.920   2.464  -18.328   1.817   3.493  -1.034  H17  I0A  59  
I0A  H18  H18  H   0  1  N  N  N  46.599   5.174  -18.724   1.320   4.927   1.457  H18  I0A  60  
I0A  H19  H19  H   0  1  N  N  N  45.876   3.538  -18.892   1.282   6.040   0.068  H19  I0A  61  
I0A  H20  H20  H   0  1  N  N  N  48.016   3.498  -20.665  -0.406   4.751  -1.042  H20  I0A  62  
I0A  H21  H21  H   0  1  N  N  N  47.369   5.167  -20.819  -0.186   3.375   0.065  H21  I0A  63  
I0A  H22  H22  H   0  1  N  N  N  46.057   4.145  -22.381  -0.909   4.944   1.954  H22  I0A  64  
I0A  H23  H23  H   0  1  N  N  N  45.045   3.821  -20.933  -1.391   6.100   0.690  H23  I0A  65  
I0A  H24  H24  H   0  1  N  N  N  51.465   0.610  -19.412   1.661  -0.431   0.909  H24  I0A  66  
I0A  H25  H25  H   0  1  N  N  N  52.313   1.448  -24.531  -4.112  -2.249  -0.655  H25  I0A  67  
I0A  H26  H26  H   0  1  N  N  N  50.355   5.638  -25.328  -6.220   1.734   0.757  H26  I0A  68  
I0A  H27  H27  H   0  1  N  N  N  49.213   5.029  -24.082  -6.692   0.072   1.187  H27  I0A  69  
I0A  H28  H28  H   0  1  N  N  N  51.322   5.867  -23.035  -8.130   1.869  -0.817  H28  I0A  70  
I0A  H29  H29  H   0  1  N  N  N  51.131   4.100  -22.780  -8.602   0.207  -0.388  H29  I0A  71  
I0A  H30  H30  H   0  1  N  N  N  52.272   4.709  -24.026  -8.687   1.500   0.832  H30  I0A  72  
I0A  H31  H31  H   0  1  N  N  N  47.732   2.999  -23.636  -4.345   2.787  -0.212  H31  I0A  73  
I0A  H32  H32  H   0  1  N  N  N  47.410   0.392  -20.197  -0.460   2.898   1.568  H32  I0A  74  
I0A  H33  H33  H   0  1  N  N  N  49.707  -0.446  -20.599  -0.273   0.470   1.378  H33  I0A  75  
I0A  H34  H34  H   0  1  N  N  N  53.836  -2.160  -18.572   1.976  -3.370   2.591  H34  I0A  76  
#   #
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
I0A  O36  S32  DOUB  N  N   1  
I0A  O33  S32  DOUB  N  N   2  
I0A  S32  C34  SING  N  N   3  
I0A  S32  N31  SING  N  N   4  
I0A  CL1  C02  SING  N  N   5  
I0A  C34  C35  SING  N  N   6  
I0A  N31  C30  SING  Y  N   7  
I0A  N31  C37  SING  Y  N   8  
I0A  C30  C29  DOUB  Y  N   9  
I0A  C37  C38  DOUB  Y  N  10  
I0A  C37  C42  SING  Y  N  11  
I0A  C02  C03  DOUB  Y  N  12  
I0A  C02  C28  SING  Y  N  13  
I0A  C38  C39  SING  Y  N  14  
I0A  C29  C28  SING  N  N  15  
I0A  C29  C42  SING  Y  N  16  
I0A  C03  N04  SING  Y  N  17  
I0A  C28  N27  DOUB  Y  N  18  
I0A  C42  C41  DOUB  Y  N  19  
I0A  C39  O25  SING  N  N  20  
I0A  C39  C40  DOUB  Y  N  21  
I0A  O25  C24  SING  N  N  22  
I0A  C24  C23  SING  N  N  23  
I0A  C41  C40  SING  Y  N  24  
I0A  N04  C05  DOUB  Y  N  25  
I0A  N27  C05  SING  Y  N  26  
I0A  C23  C22  SING  N  N  27  
I0A  C05  N06  SING  N  N  28  
I0A  C22  C21  SING  N  N  29  
I0A  N06  C07  SING  N  N  30  
I0A  C20  C21  SING  N  N  31  
I0A  C20  C19  SING  N  N  32  
I0A  C26  C07  DOUB  Y  N  33  
I0A  C26  C17  SING  Y  N  34  
I0A  C19  O18  SING  N  N  35  
I0A  C07  C08  SING  Y  N  36  
I0A  O18  C17  SING  N  N  37  
I0A  C17  C10  DOUB  Y  N  38  
I0A  C08  C09  DOUB  Y  N  39  
I0A  C10  C09  SING  Y  N  40  
I0A  C10  N11  SING  N  N  41  
I0A  C16  N11  SING  N  N  42  
I0A  C16  C15  SING  N  N  43  
I0A  N11  C12  SING  N  N  44  
I0A  C15  O14  SING  N  N  45  
I0A  C12  C13  SING  N  N  46  
I0A  O14  C13  SING  N  N  47  
I0A  C12  H1   SING  N  N  48  
I0A  C12  H2   SING  N  N  49  
I0A  C13  H3   SING  N  N  50  
I0A  C13  H4   SING  N  N  51  
I0A  C03  H5   SING  N  N  52  
I0A  C08  H6   SING  N  N  53  
I0A  C09  H7   SING  N  N  54  
I0A  C15  H8   SING  N  N  55  
I0A  C15  H9   SING  N  N  56  
I0A  C16  H10  SING  N  N  57  
I0A  C16  H11  SING  N  N  58  
I0A  C19  H12  SING  N  N  59  
I0A  C19  H13  SING  N  N  60  
I0A  C20  H14  SING  N  N  61  
I0A  C20  H15  SING  N  N  62  
I0A  C21  H16  SING  N  N  63  
I0A  C21  H17  SING  N  N  64  
I0A  C22  H18  SING  N  N  65  
I0A  C22  H19  SING  N  N  66  
I0A  C23  H20  SING  N  N  67  
I0A  C23  H21  SING  N  N  68  
I0A  C24  H22  SING  N  N  69  
I0A  C24  H23  SING  N  N  70  
I0A  C26  H24  SING  N  N  71  
I0A  C30  H25  SING  N  N  72  
I0A  C34  H26  SING  N  N  73  
I0A  C34  H27  SING  N  N  74  
I0A  C35  H28  SING  N  N  75  
I0A  C35  H29  SING  N  N  76  
I0A  C35  H30  SING  N  N  77  
I0A  C38  H31  SING  N  N  78  
I0A  C40  H32  SING  N  N  79  
I0A  C41  H33  SING  N  N  80  
I0A  N06  H34  SING  N  N  81  
#   #
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
I0A  InChI             InChI                 1.03   "InChI=1S/C30H34ClN5O5S/c1-2-42(37,38)36-20-24-23-9-8-22(18-27(23)36)40-13-5-3-4-6-14-41-28-17-21(33-30-32-19-25(31)29(24)34-30)7-10-26(28)35-11-15-39-16-12-35/h7-10,17-20H,2-6,11-16H2,1H3,(H,32,33,34)"  
I0A  InChIKey          InChI                 1.03   KBYYUDNRZUURRS-UHFFFAOYSA-N  
I0A  SMILES_CANONICAL  CACTVS                3.385  "CC[S](=O)(=O)n1cc2c3ccc(OCCCCCCOc4cc(Nc5ncc(Cl)c2n5)ccc4N6CCOCC6)cc13"  
I0A  SMILES            CACTVS                3.385  "CC[S](=O)(=O)n1cc2c3ccc(OCCCCCCOc4cc(Nc5ncc(Cl)c2n5)ccc4N6CCOCC6)cc13"  
I0A  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCS(=O)(=O)n1cc-2c3c1cc(cc3)OCCCCCCOc4cc(ccc4N5CCOCC5)Nc6ncc(c2n6)Cl"  
I0A  SMILES            "OpenEye OEToolkits"  2.0.7  "CCS(=O)(=O)n1cc-2c3c1cc(cc3)OCCCCCCOc4cc(ccc4N5CCOCC5)Nc6ncc(c2n6)Cl"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
I0A  "Create component"  2022-05-27  PDBJ  
I0A  "Initial release"   2022-06-08  RCSB  
##
