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                    2008-10-14 
_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 InChI            InChI                1.02b 
;InChI=1/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)/f/h32,34-37H
;
HP2 InChIKey         InChI                1.02b WNWMZSNXDXZKBO-POSPKPPDCG 
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 
# 
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 
# 
