data_HP2
#

_chem_comp.id                                   HP2
_chem_comp.name                                 "HYDROXYPYRROLE-IMIDAZOLE-PYRROLE POLYAMIDE"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C31 H41 N11 O6"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "IMIDAZOLE-PYRROLE-HYDROXYPYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2000-07-25
_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                        XPP
_chem_comp.formula_weight                       663.727
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HP2
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1CVX
_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
HP2  N1    N1    N  0  1  N  N  N   -4.707   9.343   4.410   0.287  -1.308   -4.237  N1    HP2   1  
HP2  C1    C1    C  0  1  Y  N  N   -2.999   8.471   2.779   0.958  -0.486   -1.963  C1    HP2   2  
HP2  C8    C8    C  0  1  Y  N  N   -3.451   7.150   4.541   1.512  -2.579   -2.518  C8    HP2   3  
HP2  N3    N3    N  0  1  Y  N  N   -2.520   6.478   3.796   1.971  -2.346   -1.259  N3    HP2   4  
HP2  C6    C6    C  0  1  Y  N  N   -3.772   8.386   3.946   0.893  -1.462   -2.976  C6    HP2   5  
HP2  C9    C9    C  0  1  N  N  N   -1.963   5.169   4.232   2.695  -3.306   -0.423  C9    HP2   6  
HP2  C10   C10   C  0  1  Y  N  N   -2.234   7.312   2.715   1.641  -1.052   -0.899  C10   HP2   7  
HP2  C11   C11   C  0  1  N  N  N   -1.386   6.939   1.667   1.940  -0.423    0.335  C11   HP2   8  
HP2  O2    O2    O  0  1  N  N  N   -1.284   5.722   1.482   1.116  -0.419    1.232  O2    HP2   9  
HP2  N4    N4    N  0  1  N  N  N   -0.687   7.833   0.916   3.136   0.171    0.516  N4    HP2  10  
HP2  C12   C12   C  0  1  Y  N  N    0.090   7.387  -0.164   3.477   0.696    1.776  C12   HP2  11  
HP2  C13   C13   C  0  1  Y  N  N    0.975   8.134  -0.962   2.675   0.673    2.926  C13   HP2  12  
HP2  C14   C14   C  0  1  Y  N  N    0.103   6.081  -0.687   4.643   1.318    2.096  C14   HP2  13  
HP2  N5    N5    N  0  1  Y  N  N    0.950   5.967  -1.755   4.596   1.688    3.402  N5    HP2  14  
HP2  C15   C15   C  0  1  N  N  N    1.142   4.664  -2.487   5.659   2.386    4.130  C15   HP2  15  
HP2  C16   C16   C  0  1  Y  N  N    1.493   7.249  -1.937   3.389   1.292    3.930  C16   HP2  16  
HP2  C23   C23   C  0  1  N  N  N    2.423   7.564  -2.917   2.939   1.497    5.311  C23   HP2  17  
HP2  O3    O3    O  0  1  N  N  N    2.485   6.859  -3.922   3.623   2.141    6.085  O3    HP2  18  
HP2  N7    N7    N  0  1  N  N  N    8.578  13.612  -5.908  -5.040  -1.102   12.456  N7    HP2  19  
HP2  C21   C21   C  0  1  N  N  N    8.648  15.029  -5.492  -5.378  -0.957   13.878  C21   HP2  20  
HP2  C22   C22   C  0  1  N  N  N    8.109  12.717  -4.845  -6.021  -0.306   11.706  C22   HP2  21  
HP2  C20   C20   C  0  1  N  N  N    7.822  13.380  -7.181  -3.736  -0.455   12.263  C20   HP2  22  
HP2  C18   C18   C  0  1  N  N  N    5.703  11.824  -7.379  -1.962   0.103   10.595  C18   HP2  23  
HP2  C19   C19   C  0  1  N  N  N    7.222  11.981  -7.466  -3.321  -0.570   10.795  C19   HP2  24  
HP2  N6    N6    N  0  1  N  N  N    5.243  11.381  -6.059  -1.565  -0.005    9.189  N6    HP2  25  
HP2  C3    C3    C  0  1  N  N  N   -6.585   9.550   8.502  -0.037  -4.522   -7.276  C3    HP2  26  
HP2  N     N     N  0  1  Y  N  N   -6.769  10.338   7.278  -0.378  -3.106   -7.434  N     HP2  27  
HP2  C2    C2    C  0  1  Y  N  N   -7.580  11.430   7.235  -0.899  -2.537   -8.553  C2    HP2  28  
HP2  N8    N8    N  0  1  N  N  N   -8.260  12.811   5.234  -1.595  -0.273   -9.238  N8    HP2  29  
HP2  C     C     C  0  1  Y  N  N   -7.576  11.978   5.952  -1.082  -1.210   -8.323  C     HP2  30  
HP2  C32   C32   C  0  1  Y  N  N   -6.740  11.177   5.205  -0.665  -0.941   -7.011  C32   HP2  31  
HP2  C4    C4    C  0  1  Y  N  N   -6.250  10.194   6.007  -0.234  -2.134   -6.471  C4    HP2  32  
HP2  C5    C5    C  0  1  N  N  N   -5.357   9.216   5.604   0.290  -2.330   -5.115  C5    HP2  33  
HP2  O1    O1    O  0  1  N  N  N   -5.184   8.260   6.375   0.728  -3.417   -4.783  O1    HP2  34  
HP2  C28   C28   C  0  1  N  N  N  -10.489  16.076   7.328  -2.149   4.045   -8.354  C28   HP2  35  
HP2  N9    N9    N  0  1  Y  N  N  -10.211  15.825   5.894  -2.449   3.332   -9.599  N9    HP2  36  
HP2  C27   C27   C  0  1  Y  N  N  -10.715  16.634   4.877  -2.959   3.873  -10.737  C27   HP2  37  
HP2  C26   C26   C  0  1  Y  N  N  -10.282  16.128   3.674  -3.080   2.866  -11.637  C26   HP2  38  
HP2  N10   N10   N  0  1  Y  N  N   -9.500  14.998   3.913  -2.652   1.741  -11.068  N10   HP2  39  
HP2  C25   C25   C  0  1  Y  N  N   -9.468  14.821   5.270  -2.263   2.000   -9.837  C25   HP2  40  
HP2  C24   C24   C  0  1  N  N  N   -8.788  13.770   5.947  -1.724   1.018   -8.878  C24   HP2  41  
HP2  O4    O4    O  0  1  N  N  N   -8.805  13.776   7.207  -1.397   1.375   -7.763  O4    HP2  42  
HP2  O5    O5    O  0  1  N  N  N    3.890   9.750  -6.759   0.329   1.083    9.569  O5    HP2  43  
HP2  C31   C31   C  0  1  N  N  N    4.372  10.404  -5.845  -0.395   0.519    8.776  C31   HP2  44  
HP2  C30   C30   C  0  1  N  N  N    3.924  10.130  -4.432   0.013   0.407    7.330  C30   HP2  45  
HP2  C29   C29   C  0  1  N  N  N    4.353   8.935  -3.631   1.372   1.081    7.130  C29   HP2  46  
HP2  N11   N11   N  0  1  N  N  N    3.292   8.529  -2.707   1.769   0.971    5.724  N11   HP2  47  
HP2  O6    O6    O  0  1  N  N  N   -2.998   9.469   1.885   0.456   0.773   -2.022  O6    HP2  48  
HP2  HN1   HN1   H  0  1  N  N  N   -4.924  10.169   3.853  -0.133  -0.467   -4.474  HN1   HP2  49  
HP2  H8    H8    H  0  1  N  N  N   -3.877   6.755   5.478   1.623  -3.503   -3.065  H8    HP2  50  
HP2  H91   1H9   H  0  1  N  N  N   -1.204   4.621   3.625   1.982  -3.939    0.104  H91   HP2  51  
HP2  H92   2H9   H  0  1  N  N  N   -1.548   5.299   5.258   3.335  -3.926   -1.051  H92   HP2  52  
HP2  H93   3H9   H  0  1  N  N  N   -2.818   4.477   4.413   3.308  -2.768    0.300  H93   HP2  53  
HP2  HN4   HN4   H  0  1  N  N  N   -0.744   8.822   1.158   3.762   0.236   -0.221  HN4   HP2  54  
HP2  H13   H13   H  0  1  N  N  N    1.215   9.204  -0.845   1.685   0.249    3.009  H13   HP2  55  
HP2  H14   H14   H  0  1  N  N  N   -0.489   5.234  -0.300   5.468   1.492    1.422  H14   HP2  56  
HP2  H151  1H15  H  0  0  N  N  N    1.832   4.571  -3.357   5.463   3.458    4.118  H151  HP2  57  
HP2  H152  2H15  H  0  0  N  N  N    1.435   3.893  -1.736   5.685   2.033    5.161  H152  HP2  58  
HP2  H153  3H15  H  0  0  N  N  N    0.137   4.304  -2.810   6.618   2.186    3.653  H153  HP2  59  
HP2  H211  1H21  H  0  0  N  N  N    9.004  15.709  -6.300  -6.344  -1.424   14.072  H211  HP2  60  
HP2  H212  2H21  H  0  0  N  N  N    7.666  15.372  -5.089  -4.612  -1.441   14.484  H212  HP2  61  
HP2  H213  3H21  H  0  0  N  N  N    9.272  15.142  -4.575  -5.429   0.100   14.133  H213  HP2  62  
HP2  H221  1H22  H  0  0  N  N  N    8.056  11.648  -5.158  -5.811  -0.382   10.639  H221  HP2  63  
HP2  H222  2H22  H  0  0  N  N  N    8.733  12.830  -3.928  -7.024  -0.682   11.907  H222  HP2  64  
HP2  H223  3H22  H  0  0  N  N  N    7.127  13.060  -4.442  -5.955   0.736   12.016  H223  HP2  65  
HP2  H201  1H20  H  0  0  N  N  N    7.008  14.138  -7.255  -3.808   0.596   12.540  H201  HP2  66  
HP2  H202  2H20  H  0  0  N  N  N    8.472  13.670  -8.039  -2.991  -0.945   12.891  H202  HP2  67  
HP2  H181  1H18  H  0  0  N  N  N    5.188  12.765  -7.683  -2.034   1.155   10.871  H181  HP2  68  
HP2  H182  2H18  H  0  0  N  N  N    5.328  11.143  -8.178  -1.218  -0.386   11.222  H182  HP2  69  
HP2  H191  1H19  H  0  0  N  N  N    7.570  11.629  -8.465  -3.249  -1.622   10.519  H191  HP2  70  
HP2  H192  2H19  H  0  0  N  N  N    7.706  11.231  -6.798  -4.066  -0.079   10.168  H192  HP2  71  
HP2  HN6   HN6   H  0  1  N  N  N    5.566  11.801  -5.187  -2.145  -0.456    8.555  HN6   HP2  72  
HP2  H31   1H3   H  0  1  N  N  N   -5.920   8.655   8.537   1.021  -4.666   -7.493  H31   HP2  73  
HP2  H32A  2H3   H  0  0  N  N  N   -6.257  10.247   9.308  -0.244  -4.834   -6.253  H32A  HP2  74  
HP2  H33   3H3   H  0  1  N  N  N   -7.594   9.237   8.858  -0.634  -5.119   -7.966  H33   HP2  75  
HP2  H2    H2    H  0  1  N  N  N   -8.148  11.809   8.100  -1.126  -3.053   -9.474  H2    HP2  76  
HP2  HN8   HN8   H  0  1  N  N  N   -8.370  12.722   4.223  -1.857  -0.558  -10.128  HN8   HP2  77  
HP2  H32   H32   H  0  1  N  N  N   -6.501  11.302   4.135  -0.680   0.018   -6.517  H32   HP2  78  
HP2  H281  1H28  H  0  0  N  N  N  -10.085  15.428   8.141  -3.027   4.035   -7.709  H281  HP2  79  
HP2  H282  2H28  H  0  0  N  N  N  -10.182  17.124   7.550  -1.318   3.555   -7.846  H282  HP2  80  
HP2  H283  3H28  H  0  0  N  N  N  -11.596  16.120   7.452  -1.877   5.076   -8.583  H283  HP2  81  
HP2  H27   H27   H  0  1  N  N  N  -11.350  17.526   5.003  -3.222   4.909  -10.894  H27   HP2  82  
HP2  H26   H26   H  0  1  N  N  N  -10.521  16.555   2.685  -3.459   2.960  -12.644  H26   HP2  83  
HP2  H301  1H30  H  0  0  N  N  N    4.172  11.034  -3.829   0.085  -0.644    7.054  H301  HP2  84  
HP2  H302  2H30  H  0  0  N  N  N    2.809  10.138  -4.435  -0.731   0.897    6.703  H302  HP2  85  
HP2  H291  1H29  H  0  0  N  N  N    4.677   8.092  -4.285   1.300   2.133    7.406  H291  HP2  86  
HP2  H292  2H29  H  0  0  N  N  N    5.317   9.115  -3.101   2.116   0.590    7.757  H292  HP2  87  
HP2  H11   H11   H  0  1  N  N  N    3.138   8.974  -1.802   1.189   0.520    5.090  H11   HP2  88  
HP2  HO6   HO6   H  0  1  N  N  N   -2.474   9.526   1.094  -0.450   0.728   -1.690  HO6   HP2  89  
#   #
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
HP2  N1   C6    SING  N  N   1  
HP2  N1   C5    SING  N  N   2  
HP2  N1   HN1   SING  N  N   3  
HP2  C1   C6    SING  Y  N   4  
HP2  C1   C10   DOUB  Y  N   5  
HP2  C1   O6    SING  N  N   6  
HP2  C8   N3    SING  Y  N   7  
HP2  C8   C6    DOUB  Y  N   8  
HP2  C8   H8    SING  N  N   9  
HP2  N3   C9    SING  N  N  10  
HP2  N3   C10   SING  Y  N  11  
HP2  C9   H91   SING  N  N  12  
HP2  C9   H92   SING  N  N  13  
HP2  C9   H93   SING  N  N  14  
HP2  C10  C11   SING  N  N  15  
HP2  C11  O2    DOUB  N  N  16  
HP2  C11  N4    SING  N  N  17  
HP2  N4   C12   SING  N  N  18  
HP2  N4   HN4   SING  N  N  19  
HP2  C12  C13   SING  Y  N  20  
HP2  C12  C14   DOUB  Y  N  21  
HP2  C13  C16   DOUB  Y  N  22  
HP2  C13  H13   SING  N  N  23  
HP2  C14  N5    SING  Y  N  24  
HP2  C14  H14   SING  N  N  25  
HP2  N5   C15   SING  N  N  26  
HP2  N5   C16   SING  Y  N  27  
HP2  C15  H151  SING  N  N  28  
HP2  C15  H152  SING  N  N  29  
HP2  C15  H153  SING  N  N  30  
HP2  C16  C23   SING  N  N  31  
HP2  C23  O3    DOUB  N  N  32  
HP2  C23  N11   SING  N  N  33  
HP2  N7   C21   SING  N  N  34  
HP2  N7   C22   SING  N  N  35  
HP2  N7   C20   SING  N  N  36  
HP2  C21  H211  SING  N  N  37  
HP2  C21  H212  SING  N  N  38  
HP2  C21  H213  SING  N  N  39  
HP2  C22  H221  SING  N  N  40  
HP2  C22  H222  SING  N  N  41  
HP2  C22  H223  SING  N  N  42  
HP2  C20  C19   SING  N  N  43  
HP2  C20  H201  SING  N  N  44  
HP2  C20  H202  SING  N  N  45  
HP2  C18  C19   SING  N  N  46  
HP2  C18  N6    SING  N  N  47  
HP2  C18  H181  SING  N  N  48  
HP2  C18  H182  SING  N  N  49  
HP2  C19  H191  SING  N  N  50  
HP2  C19  H192  SING  N  N  51  
HP2  N6   C31   SING  N  N  52  
HP2  N6   HN6   SING  N  N  53  
HP2  C3   N     SING  N  N  54  
HP2  C3   H31   SING  N  N  55  
HP2  C3   H32A  SING  N  N  56  
HP2  C3   H33   SING  N  N  57  
HP2  N    C2    SING  Y  N  58  
HP2  N    C4    SING  Y  N  59  
HP2  C2   C     DOUB  Y  N  60  
HP2  C2   H2    SING  N  N  61  
HP2  N8   C     SING  N  N  62  
HP2  N8   C24   SING  N  N  63  
HP2  N8   HN8   SING  N  N  64  
HP2  C    C32   SING  Y  N  65  
HP2  C32  C4    DOUB  Y  N  66  
HP2  C32  H32   SING  N  N  67  
HP2  C4   C5    SING  N  N  68  
HP2  C5   O1    DOUB  N  N  69  
HP2  C28  N9    SING  N  N  70  
HP2  C28  H281  SING  N  N  71  
HP2  C28  H282  SING  N  N  72  
HP2  C28  H283  SING  N  N  73  
HP2  N9   C27   SING  Y  N  74  
HP2  N9   C25   SING  Y  N  75  
HP2  C27  C26   DOUB  Y  N  76  
HP2  C27  H27   SING  N  N  77  
HP2  C26  N10   SING  Y  N  78  
HP2  C26  H26   SING  N  N  79  
HP2  N10  C25   DOUB  Y  N  80  
HP2  C25  C24   SING  N  N  81  
HP2  C24  O4    DOUB  N  N  82  
HP2  O5   C31   DOUB  N  N  83  
HP2  C31  C30   SING  N  N  84  
HP2  C30  C29   SING  N  N  85  
HP2  C30  H301  SING  N  N  86  
HP2  C30  H302  SING  N  N  87  
HP2  C29  N11   SING  N  N  88  
HP2  C29  H291  SING  N  N  89  
HP2  C29  H292  SING  N  N  90  
HP2  N11  H11   SING  N  N  91  
HP2  O6   HO6   SING  N  N  92  
#   #
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
HP2  SMILES            ACDLabs               10.04  "O=C(Nc3cc(C(=O)Nc2c(O)c(C(=O)Nc1cc(C(=O)NCCC(=O)NCCCN(C)C)n(c1)C)n(c2)C)n(c3)C)c4nccn4C"  
HP2  SMILES_CANONICAL  CACTVS                3.341  "CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2n(C)cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)c2O)cn1C"  
HP2  SMILES            CACTVS                3.341  "CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2n(C)cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)c2O)cn1C"  
HP2  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(c3O)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(C)C)C"  
HP2  SMILES            "OpenEye OEToolkits"  1.5.0  "Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(c3O)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(C)C)C"  
HP2  InChI             InChI                 1.03   "InChI=1S/C31H41N11O6/c1-38(2)12-7-9-32-24(43)8-10-34-28(45)22-14-19(16-40(22)4)35-30(47)25-26(44)21(18-42(25)6)37-29(46)23-15-20(17-41(23)5)36-31(48)27-33-11-13-39(27)3/h11,13-18,44H,7-10,12H2,1-6H3,(H,32,43)(H,34,45)(H,35,47)(H,36,48)(H,37,46)"  
HP2  InChIKey          InChI                 1.03   WNWMZSNXDXZKBO-UHFFFAOYSA-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
HP2  "SYSTEMATIC NAME"  ACDLabs               10.04  "N-(5-{[5-({5-[(3-{[3-(dimethylamino)propyl]amino}-3-oxopropyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-4-hydroxy-1-methyl-1H-pyrrol-3-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-1H-imidazole-2-carboxamide"  
HP2  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "N-[5-[[5-[[5-[[3-(3-dimethylaminopropylamino)-3-oxo-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-4-hydroxy-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-imidazole-2-carboxamide"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
HP2  "Create component"   2000-07-25  RCSB  
HP2  "Modify descriptor"  2011-06-04  RCSB  
HP2  "Modify synonyms"    2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     HP2
_pdbx_chem_comp_synonyms.name        "IMIDAZOLE-PYRROLE-HYDROXYPYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
