data_HP1
# 
_chem_comp.id                                    HP1 
_chem_comp.name                                  "IMIDAZOLE-PYRROLE-HYDROXYPYRROLE POLYAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C31 H40 N11 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "IMIDAZOLE-HYDROXYPYRROLE-PYRROLE-PYRROLE-BETA ALANINE-DIMETHYLAMINO PROPYLAMIDE" 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                         ? 
_chem_comp.formula_weight                        662.719 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HP1 
_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        407D 
_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 
HP1 C    C    C 0 1 N N N 12.366 -6.838  7.320  8.272   -0.545 0.048  C    HP1 1  
HP1 C1   C1   C 0 1 Y N N 8.614  -4.983  12.477 1.628   -0.062 -0.064 C1   HP1 2  
HP1 C2   C2   C 0 1 N N N 11.727 -8.048  6.957  8.061   0.786  0.235  C2   HP1 3  
HP1 C3   C3   C 0 1 N N N 9.778  -9.558  7.758  6.247   2.433  0.479  C3   HP1 4  
HP1 C4   C4   C 0 1 N N N 10.682 -7.296  8.795  5.991   0.021  0.145  C4   HP1 5  
HP1 C5   C5   C 0 1 N N N 9.845  -7.246  9.912  4.526   0.002  0.155  C5   HP1 6  
HP1 C6   C6   C 0 1 Y N N 9.032  -6.121  11.863 2.465   -1.186 -0.007 C6   HP1 7  
HP1 C8   C8   C 0 1 Y N N 8.514  -7.202  12.568 1.677   -2.292 -0.072 C8   HP1 8  
HP1 C9   C9   C 0 1 N N N 7.079  -7.663  14.552 -0.778  -2.793 -0.251 C9   HP1 9  
HP1 C10  C10  C 0 1 Y N N 7.839  -5.346  13.550 0.333   -0.525 -0.164 C10  HP1 10 
HP1 C11  C11  C 0 1 N N N 7.221  -4.444  14.490 -0.876  0.300  -0.250 C11  HP1 11 
HP1 C12  C12  C 0 1 Y N N 6.896  -2.111  15.238 -1.956  2.422  -0.102 C12  HP1 12 
HP1 C13  C13  C 0 1 Y N N 6.744  -0.727  14.951 -3.273  1.945  -0.182 C13  HP1 13 
HP1 C14  C14  C 0 1 Y N N 6.604  -2.263  16.595 -2.012  3.776  0.011  C14  HP1 14 
HP1 C15  C15  C 0 1 N N N 5.921  -0.894  18.560 -3.797  5.541  0.099  C15  HP1 15 
HP1 C16  C16  C 0 1 Y N N 6.359  -0.082  16.115 -4.106  3.042  -0.114 C16  HP1 16 
HP1 C18  C18  C 0 1 N N N 7.082  8.450   15.773 -11.802 -0.862 -0.020 C18  HP1 17 
HP1 C19  C19  C 0 1 N N N 5.668  8.933   16.207 -12.289 -2.312 -0.052 C19  HP1 18 
HP1 C20  C20  C 0 1 N N N 4.685  9.324   15.067 -13.818 -2.338 0.017  C20  HP1 19 
HP1 C21  C21  C 0 1 N N N 4.441  9.711   12.597 -14.040 -4.287 1.324  C21  HP1 20 
HP1 C22  C22  C 0 1 N N N 5.438  11.440  13.976 -15.743 -3.682 -0.190 C22  HP1 21 
HP1 C23  C23  C 0 1 N N N 6.035  1.246   16.270 -5.572  3.018  -0.160 C23  HP1 22 
HP1 C24  C24  C 0 1 N N N 14.008 -6.567  5.593  10.625  -0.516 0.155  C24  HP1 23 
HP1 C25  C25  C 0 1 Y N N 15.077 -5.826  4.987  11.922  -1.177 -0.075 C25  HP1 24 
HP1 C26  C26  C 0 1 Y N N 16.819 -4.417  4.679  13.397  -2.667 -0.576 C26  HP1 25 
HP1 C27  C27  C 0 1 Y N N 16.613 -5.115  3.483  14.074  -1.547 -0.220 C27  HP1 26 
HP1 C28  C28  C 0 1 N N N 15.003 -6.910  2.548  13.423  0.766  0.529  C28  HP1 27 
HP1 C29  C29  C 0 1 N N N 5.718  3.553   15.350 -7.691  1.816  -0.108 C29  HP1 28 
HP1 C30  C30  C 0 1 N N N 6.834  4.573   15.111 -8.178  0.366  -0.140 C30  HP1 29 
HP1 C31  C31  C 0 1 N N N 6.818  5.942   15.810 -9.683  0.341  -0.072 C31  HP1 30 
HP1 C32  C32  C 0 1 N N N 11.710 -6.374  8.456  6.896   -1.156 -0.020 C32  HP1 31 
HP1 O1   O1   O 0 1 N N N 9.209  -8.281  10.147 3.905   1.048  0.214  O1   HP1 32 
HP1 O2   O2   O 0 1 N N N 6.568  -4.942  15.423 -1.960  -0.225 -0.426 O2   HP1 33 
HP1 O3   O3   O 0 1 N N N 5.648  1.588   17.374 -6.196  4.063  -0.186 O3   HP1 34 
HP1 O4   O4   O 0 1 N N N 13.698 -7.637  5.098  10.590  0.640  0.530  O4   HP1 35 
HP1 O5   O5   O 0 1 N N N 6.539  5.966   16.981 -10.305 1.380  -0.005 O5   HP1 36 
HP1 O6   O6   O 0 1 N N N 12.008 -5.196  9.104  6.598   -2.316 -0.176 O6   HP1 37 
HP1 N    N    N 1 1 N N N 10.682 -8.341  7.867  6.763   1.076  0.286  N    HP1 38 
HP1 N1   N1   N 0 1 N N N 9.818  -6.167  10.724 3.867   -1.172 0.099  N1   HP1 39 
HP1 N3   N3   N 0 1 Y N N 7.774  -6.744  13.625 0.380   -1.900 -0.162 N3   HP1 40 
HP1 N4   N4   N 0 1 N N N 7.373  -3.094  14.349 -0.788  1.640  -0.134 N4   HP1 41 
HP1 N5   N5   N 0 1 Y N N 6.269  -1.032  17.149 -3.315  4.162  -0.002 N5   HP1 42 
HP1 N6   N6   N 0 1 N N N 7.079  7.093   15.162 -10.339 -0.837 -0.086 N6   HP1 43 
HP1 N7   N7   N 0 1 N N N 5.204  10.002  13.809 -14.286 -3.730 -0.013 N7   HP1 44 
HP1 N8   N8   N 0 1 N N N 13.409 -6.149  6.690  9.478   -1.193 -0.051 N8   HP1 45 
HP1 N9   N9   N 0 1 Y N N 15.527 -6.004  3.652  13.152  -0.605 0.090  N9   HP1 46 
HP1 N10  N10  N 0 1 Y N N 15.858 -4.863  5.608  12.094  -2.418 -0.479 N10  HP1 47 
HP1 N11  N11  N 0 1 N N N 6.121  2.141   15.250 -6.227  1.841  -0.174 N11  HP1 48 
HP1 H1   H1   H 0 1 N N N 8.858  -3.954  12.162 1.940   0.972  -0.035 H1   HP1 49 
HP1 H2   H2   H 0 1 N N N 12.003 -8.672  6.090  8.850   1.517  0.330  H2   HP1 50 
HP1 H31  1H3  H 0 1 N N N 8.955  -9.788  8.474  6.196   2.654  1.546  H31  HP1 51 
HP1 H32  2H3  H 0 1 N N N 9.328  -9.542  6.737  6.911   3.147  -0.008 H32  HP1 52 
HP1 H33  3H3  H 0 1 N N N 10.439 -10.454 7.718  5.250   2.508  0.044  H33  HP1 53 
HP1 H8   H8   H 0 1 N N N 8.667  -8.266  12.324 2.025   -3.314 -0.051 H8   HP1 54 
HP1 H91  1H9  H 0 1 N N N 6.476  -7.290  15.412 -1.196  -2.947 0.744  H91  HP1 55 
HP1 H92  2H9  H 0 1 N N N 6.425  -8.329  13.942 -1.533  -2.346 -0.897 H92  HP1 56 
HP1 H93  3H9  H 0 1 N N N 7.835  -8.378  14.951 -0.466  -3.751 -0.667 H93  HP1 57 
HP1 H13  H13  H 0 1 N N N 6.900  -0.231  13.978 -3.576  0.913  -0.278 H13  HP1 58 
HP1 H14  H14  H 0 1 N N N 6.633  -3.216  17.148 -1.161  4.436  0.092  H14  HP1 59 
HP1 H151 1H15 H 0 0 N N N 5.652  0.092   19.004 -3.970  5.940  -0.901 H151 HP1 60 
HP1 H152 2H15 H 0 0 N N N 5.089  -1.604  18.777 -4.730  5.560  0.663  H152 HP1 61 
HP1 H153 3H15 H 0 0 N N N 6.756  -1.323  19.161 -3.051  6.151  0.609  H153 HP1 62 
HP1 H181 1H18 H 0 0 N N N 7.561  9.190   15.090 -12.213 -0.322 -0.873 H181 HP1 63 
HP1 H182 2H18 H 0 0 N N N 7.796  8.497   16.627 -12.132 -0.388 0.904  H182 HP1 64 
HP1 H191 1H19 H 0 0 N N N 5.194  8.165   16.862 -11.878 -2.852 0.801  H191 HP1 65 
HP1 H192 2H19 H 0 0 N N N 5.765  9.781   16.924 -11.959 -2.786 -0.976 H192 HP1 66 
HP1 H201 1H20 H 0 0 N N N 4.115  8.413   14.766 -14.229 -1.798 -0.836 H201 HP1 67 
HP1 H202 2H20 H 0 0 N N N 3.878  9.959   15.501 -14.148 -1.863 0.941  H202 HP1 68 
HP1 H211 1H21 H 0 0 N N N 4.821  10.208  11.674 -12.967 -4.343 1.503  H211 HP1 69 
HP1 H212 2H21 H 0 0 N N N 4.369  8.609   12.440 -14.501 -3.645 2.075  H212 HP1 70 
HP1 H213 3H21 H 0 0 N N N 3.363  9.954   12.750 -14.472 -5.286 1.386  H213 HP1 71 
HP1 H221 1H22 H 0 0 N N N 5.818  11.937  13.053 -16.192 -3.140 0.643  H221 HP1 72 
HP1 H222 2H22 H 0 0 N N N 4.518  11.949  14.349 -15.979 -3.173 -1.124 H222 HP1 73 
HP1 H223 3H22 H 0 0 N N N 6.118  11.632  14.838 -16.139 -4.696 -0.218 H223 HP1 74 
HP1 H26  H26  H 0 1 N N N 17.596 -3.655  4.856  13.841  -3.603 -0.884 H26  HP1 75 
HP1 H27  H27  H 0 1 N N N 17.206 -4.986  2.562  15.147  -1.427 -0.194 H27  HP1 76 
HP1 H281 1H28 H 0 0 N N N 15.356 -7.049  1.499  13.483  1.421  -0.340 H281 HP1 77 
HP1 H282 2H28 H 0 0 N N N 15.004 -7.933  2.990  12.620  1.104  1.184  H282 HP1 78 
HP1 H283 3H28 H 0 0 N N N 13.921 -6.654  2.455  14.369  0.794  1.071  H283 HP1 79 
HP1 H291 1H29 H 0 0 N N N 5.231  3.742   16.335 -8.102  2.356  -0.961 H291 HP1 80 
HP1 H292 2H29 H 0 0 N N N 4.861  3.755   14.665 -8.021  2.290  0.816  H292 HP1 81 
HP1 H301 1H30 H 0 0 N N N 7.808  4.079   15.337 -7.767  -0.174 0.713  H301 HP1 82 
HP1 H302 2H30 H 0 0 N N N 6.915  4.746   14.012 -7.848  -0.108 -1.064 H302 HP1 83 
HP1 HN1  HN1  H 0 1 N N N 10.403 -5.370  10.471 4.359   -2.007 0.132  HN1  HP1 84 
HP1 HN4  HN4  H 0 1 N N N 7.881  -2.797  13.516 0.082   2.065  -0.072 HN4  HP1 85 
HP1 HN6  HN6  H 0 1 N N N 7.281  6.931   14.175 -9.841  -1.668 -0.139 HN6  HP1 86 
HP1 HN8  HN8  H 0 1 N N N 13.762 -5.267  7.061  9.505   -2.138 -0.269 HN8  HP1 87 
HP1 H11  H11  H 0 1 N N N 6.496  1.743   14.389 -5.730  1.010  -0.227 H11  HP1 88 
# 
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 
HP1 C   C2   DOUB N N 1  
HP1 C   C32  SING N N 2  
HP1 C   N8   SING N N 3  
HP1 C1  C6   SING Y N 4  
HP1 C1  C10  DOUB Y N 5  
HP1 C1  H1   SING N N 6  
HP1 C2  N    SING N N 7  
HP1 C2  H2   SING N N 8  
HP1 C3  N    SING N N 9  
HP1 C3  H31  SING N N 10 
HP1 C3  H32  SING N N 11 
HP1 C3  H33  SING N N 12 
HP1 C4  C5   SING N N 13 
HP1 C4  C32  SING N N 14 
HP1 C4  N    DOUB N N 15 
HP1 C5  O1   DOUB N N 16 
HP1 C5  N1   SING N N 17 
HP1 C6  C8   DOUB Y N 18 
HP1 C6  N1   SING N N 19 
HP1 C8  N3   SING Y N 20 
HP1 C8  H8   SING N N 21 
HP1 C9  N3   SING N N 22 
HP1 C9  H91  SING N N 23 
HP1 C9  H92  SING N N 24 
HP1 C9  H93  SING N N 25 
HP1 C10 C11  SING N N 26 
HP1 C10 N3   SING Y N 27 
HP1 C11 O2   DOUB N N 28 
HP1 C11 N4   SING N N 29 
HP1 C12 C13  SING Y N 30 
HP1 C12 C14  DOUB Y N 31 
HP1 C12 N4   SING N N 32 
HP1 C13 C16  DOUB Y N 33 
HP1 C13 H13  SING N N 34 
HP1 C14 N5   SING Y N 35 
HP1 C14 H14  SING N N 36 
HP1 C15 N5   SING N N 37 
HP1 C15 H151 SING N N 38 
HP1 C15 H152 SING N N 39 
HP1 C15 H153 SING N N 40 
HP1 C16 C23  SING N N 41 
HP1 C16 N5   SING Y N 42 
HP1 C18 C19  SING N N 43 
HP1 C18 N6   SING N N 44 
HP1 C18 H181 SING N N 45 
HP1 C18 H182 SING N N 46 
HP1 C19 C20  SING N N 47 
HP1 C19 H191 SING N N 48 
HP1 C19 H192 SING N N 49 
HP1 C20 N7   SING N N 50 
HP1 C20 H201 SING N N 51 
HP1 C20 H202 SING N N 52 
HP1 C21 N7   SING N N 53 
HP1 C21 H211 SING N N 54 
HP1 C21 H212 SING N N 55 
HP1 C21 H213 SING N N 56 
HP1 C22 N7   SING N N 57 
HP1 C22 H221 SING N N 58 
HP1 C22 H222 SING N N 59 
HP1 C22 H223 SING N N 60 
HP1 C23 O3   DOUB N N 61 
HP1 C23 N11  SING N N 62 
HP1 C24 C25  SING N N 63 
HP1 C24 O4   DOUB N N 64 
HP1 C24 N8   SING N N 65 
HP1 C25 N9   SING Y N 66 
HP1 C25 N10  DOUB Y N 67 
HP1 C26 C27  DOUB Y N 68 
HP1 C26 N10  SING Y N 69 
HP1 C26 H26  SING N N 70 
HP1 C27 N9   SING Y N 71 
HP1 C27 H27  SING N N 72 
HP1 C28 N9   SING N N 73 
HP1 C28 H281 SING N N 74 
HP1 C28 H282 SING N N 75 
HP1 C28 H283 SING N N 76 
HP1 C29 C30  SING N N 77 
HP1 C29 N11  SING N N 78 
HP1 C29 H291 SING N N 79 
HP1 C29 H292 SING N N 80 
HP1 C30 C31  SING N N 81 
HP1 C30 H301 SING N N 82 
HP1 C30 H302 SING N N 83 
HP1 C31 O5   DOUB N N 84 
HP1 C31 N6   SING N N 85 
HP1 C32 O6   DOUB N N 86 
HP1 N1  HN1  SING N N 87 
HP1 N4  HN4  SING N N 88 
HP1 N6  HN6  SING N N 89 
HP1 N8  HN8  SING N N 90 
HP1 N11 H11  SING N N 91 
# 
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 
HP1 SMILES           ACDLabs              10.04 O=C(NC3=C[N+](=C(C(=O)Nc2cc(C(=O)Nc1cc(C(=O)NCCC(=O)NCCCN(C)C)n(c1)C)n(c2)C)C3=O)C)c4nccn4C 
HP1 InChI            InChI                1.02b 
;InChI=1/C31H39N11O6/c1-38(2)12-7-9-32-24(43)8-10-34-28(45)22-14-19(16-40(22)4)35-29(46)23-15-20(17-41(23)5)36-30(47)25-26(44)21(18-42(25)6)37-31(48)27-33-11-13-39(27)3/h11,13-18H,7-10,12H2,1-6H3,(H4-,32,34,35,36,37,43,44,45,46,47,48)/p+1/fC31H40N11O6/h32,34-37H/q+1
;
HP1 InChIKey         InChI                1.02b HXEVGURSXJBSLI-DSWIOPSPCY 
HP1 SMILES_CANONICAL CACTVS               3.341 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)C3=[N+](C)C=C(NC(=O)c4nccn4C)C3=O)cn2C)cn1C 
HP1 SMILES           CACTVS               3.341 CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)C3=[N+](C)C=C(NC(=O)c4nccn4C)C3=O)cn2C)cn1C 
HP1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1ccnc1C(=O)NC2=C[N+](=C(C2=O)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCCN(C)C)C 
HP1 SMILES           "OpenEye OEToolkits" 1.5.0 Cn1ccnc1C(=O)NC2=C[N+](=C(C2=O)C(=O)Nc3cc(n(c3)C)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 
HP1 "SYSTEMATIC NAME" ACDLabs              10.04 
N-[3-(dimethylamino)propyl]-N~3~-[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-3-oxo-3H-pyrrolium-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]-beta-alaninamide 
HP1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[5-[[5-[[5-[[3-(3-dimethylaminopropylamino)-3-oxo-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-4-oxo-pyrrol-1-ium-3-yl]-1-methyl-imidazole-2-carboxamide 
# 
