data_IPY
# 
_chem_comp.id                                    IPY 
_chem_comp.name                                  "IMIDAZOLE-PYRROLE POLYAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C31 H42 N11 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "IMIDAZOLE-PYRROLE-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                        648.736 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IPY 
_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        408D 
_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 
IPY C    C    C 0 1 Y N N 10.897 -6.585 6.666  -8.613  -0.641 0.328  C    IPY 1  
IPY C1   C1   C 0 1 Y N N 7.525  -4.186 11.897 -2.086  -0.591 0.012  C1   IPY 2  
IPY C2   C2   C 0 1 Y N N 10.085 -7.658 6.309  -8.437  -1.970 0.553  C2   IPY 3  
IPY C3   C3   C 0 1 N N N 8.073  -8.927 7.158  -6.502  -3.553 0.799  C3   IPY 4  
IPY C4   C4   C 0 1 Y N N 9.273  -6.876 8.224  -6.416  -1.062 0.375  C4   IPY 5  
IPY C5   C5   C 0 1 N N N 8.516  -6.745 9.377  -4.958  -0.911 0.332  C5   IPY 6  
IPY C6   C6   C 0 1 Y N N 7.883  -5.385 11.333 -3.020  0.454  0.063  C6   IPY 7  
IPY C8   C8   C 0 1 Y N N 7.506  -6.397 12.254 -2.340  1.624  -0.061 C8   IPY 8  
IPY C9   C9   C 0 1 N N N 6.396  -6.670 14.455 0.051   2.339  -0.352 C9   IPY 9  
IPY C10  C10  C 0 1 Y N N 6.928  -4.471 13.116 -0.843  -0.017 -0.154 C10  IPY 10 
IPY C11  C11  C 0 1 N N N 6.426  -3.501 14.031 0.433   -0.732 -0.263 C11  IPY 11 
IPY C12  C12  C 0 1 Y N N 5.963  -1.169 14.563 1.675   -2.768 -0.297 C12  IPY 12 
IPY C13  C13  C 0 1 Y N N 6.023  0.203  14.298 2.950   -2.186 -0.244 C13  IPY 13 
IPY C14  C14  C 0 1 Y N N 5.492  -1.279 15.859 1.836   -4.117 -0.340 C14  IPY 14 
IPY C15  C15  C 0 1 N N N 4.744  0.130  17.783 3.753   -5.741 -0.339 C15  IPY 15 
IPY C16  C16  C 0 1 Y N N 5.596  0.884  15.409 3.866   -3.217 -0.247 C16  IPY 16 
IPY C18  C18  C 0 1 N N N 5.466  8.931  15.180 11.211  1.295  0.148  C18  IPY 17 
IPY C19  C19  C 0 1 N N N 4.044  9.383  14.788 11.578  2.766  0.359  C19  IPY 18 
IPY C20  C20  C 0 1 N N N 3.859  10.451 13.664 13.098  2.927  0.295  C20  IPY 19 
IPY C21  C21  C 0 1 N N N 4.574  11.916 11.794 14.911  4.476  0.556  C21  IPY 20 
IPY C22  C22  C 0 1 N N N 5.924  11.834 13.868 12.926  5.139  -0.617 C22  IPY 21 
IPY C23  C23  C 0 1 N N N 5.517  2.291  15.535 5.325   -3.078 -0.198 C23  IPY 22 
IPY C24  C24  C 0 1 N N N 12.521 -6.416 4.788  -9.877  1.356  0.003  C24  IPY 23 
IPY C25  C25  C 0 1 Y N N 13.716 -5.775 4.268  -11.170 2.056  -0.102 C25  IPY 24 
IPY C26  C26  C 0 1 Y N N 15.492 -4.431 4.086  -13.294 2.435  -0.143 C26  IPY 25 
IPY C27  C27  C 0 1 Y N N 15.483 -5.222 2.966  -12.679 3.626  -0.347 C27  IPY 26 
IPY C28  C28  C 0 1 N N N 14.104 -7.048 1.974  -10.280 4.390  -0.494 C28  IPY 27 
IPY C29  C29  C 0 1 N N N 5.436  4.504  14.303 7.337   -1.706 -0.099 C29  IPY 28 
IPY C30  C30  C 0 1 N N N 6.714  5.285  14.531 7.703   -0.236 0.113  C30  IPY 29 
IPY C31  C31  C 0 1 N N N 6.719  6.813  14.658 9.200   -0.077 0.049  C31  IPY 30 
IPY C32  C32  C 0 1 Y N N 10.370 -6.099 7.880  -7.344  -0.056 0.208  C32  IPY 31 
IPY O1   O1   O 0 1 N N N 7.856  -7.746 9.737  -4.242  -1.893 0.398  O1   IPY 32 
IPY O2   O2   O 0 1 N N N 6.061  -3.917 15.172 1.477   -0.108 -0.310 O2   IPY 33 
IPY O3   O3   O 0 1 N N N 5.460  2.775  16.668 6.034   -4.062 -0.301 O3   IPY 34 
IPY O4   O4   O 0 1 N N N 11.950 -7.293 4.103  -8.838  1.977  -0.115 O4   IPY 35 
IPY O5   O5   O 0 1 N N N 7.724  7.426  14.393 9.905   -1.044 -0.146 O5   IPY 36 
IPY N    N    N 0 1 Y N N 9.088  -7.847 7.253  -7.105  -2.235 0.582  N    IPY 37 
IPY N1   N1   N 0 1 N N N 8.560  -5.591 10.093 -4.411  0.316  0.220  N1   IPY 38 
IPY N3   N3   N 0 1 Y N N 6.908  -5.843 13.333 -1.016  1.348  -0.194 N3   IPY 39 
IPY N4   N4   N 0 1 N N N 6.382  -2.195 13.689 0.449   -2.078 -0.310 N4   IPY 40 
IPY N5   N5   N 0 1 Y N N 5.250  -0.040 16.406 3.165   -4.399 -0.310 N5   IPY 41 
IPY N6   N6   N 0 1 N N N 5.614  7.468  15.032 9.756   1.141  0.209  N6   IPY 42 
IPY N7   N7   N 1 1 N N N 4.998  11.136 12.975 13.449  4.339  0.498  N7   IPY 43 
IPY N8   N8   N 0 1 N N N 12.026 -6.043 6.004  -9.846  0.027  0.229  N8   IPY 44 
IPY N9   N9   N 0 1 Y N N 14.389 -6.065 3.052  -11.340 3.395  -0.319 N9   IPY 45 
IPY N10  N10  N 0 1 Y N N 14.402 -4.773 4.894  -12.358 1.500  0.006  N10  IPY 46 
IPY N11  N11  N 0 1 N N N 5.541  3.043  14.426 5.881   -1.861 -0.037 N11  IPY 47 
IPY H1   H1   H 0 1 N N N 7.685  -3.187 11.456 -2.301  -1.647 0.083  H1   IPY 48 
IPY H2   H2   H 0 1 N N N 10.213 -8.273 5.402  -9.226  -2.695 0.686  H2   IPY 49 
IPY H31  1H3  H 0 1 N N N 7.270  -9.079 7.917  -6.438  -4.084 -0.150 H31  IPY 50 
IPY H32A 2H3  H 0 0 N N N 7.576  -8.829 6.164  -5.502  -3.430 1.215  H32A IPY 51 
IPY H33  3H3  H 0 1 N N N 8.622  -9.891 7.057  -7.117  -4.124 1.495  H33  IPY 52 
IPY H8   H8   H 0 1 N N N 7.659  -7.483 12.144 -2.779  2.610  -0.056 H8   IPY 53 
IPY H91  1H9  H 0 1 N N N 5.902  -6.213 15.344 0.371   2.688  0.629  H91  IPY 54 
IPY H92  2H9  H 0 1 N N N 5.697  -7.427 14.029 0.896   1.884  -0.869 H92  IPY 55 
IPY H93  3H9  H 0 1 N N N 7.235  -7.307 14.819 -0.320  3.182  -0.935 H93  IPY 56 
IPY H13  H13  H 0 1 N N N 6.355  0.675  13.358 3.172   -1.130 -0.202 H13  IPY 57 
IPY H14  H14  H 0 1 N N N 5.330  -2.232 16.388 1.039   -4.844 -0.389 H14  IPY 58 
IPY H151 1H15 H 0 0 N N N 4.547  1.134  18.226 4.016   -5.999 -1.365 H151 IPY 59 
IPY H152 2H15 H 0 0 N N N 3.807  -0.468 17.875 4.649   -5.758 0.281  H152 IPY 60 
IPY H153 3H15 H 0 0 N N N 5.438  -0.411 18.467 3.032   -6.462 0.044  H153 IPY 61 
IPY H181 1H18 H 0 0 N N N 6.246  9.484  14.607 11.674  0.690  0.927  H181 IPY 62 
IPY H182 2H18 H 0 0 N N N 5.737  9.270  16.206 11.571  0.968  -0.828 H182 IPY 63 
IPY H191 1H19 H 0 0 N N N 3.444  8.481  14.523 11.115  3.371  -0.420 H191 IPY 64 
IPY H192 2H19 H 0 0 N N N 3.517  9.736  15.705 11.218  3.093  1.335  H192 IPY 65 
IPY H201 1H20 H 0 0 N N N 3.224  9.989  12.871 13.561  2.321  1.074  H201 IPY 66 
IPY H202 2H20 H 0 0 N N N 3.194  11.247 14.072 13.457  2.600  -0.681 H202 IPY 67 
IPY H211 1H21 H 0 0 N N N 5.422  12.426 11.280 15.346  4.124  -0.380 H211 IPY 68 
IPY H212 2H21 H 0 0 N N N 4.002  11.278 11.079 15.172  5.523  0.706  H212 IPY 69 
IPY H213 3H21 H 0 0 N N N 3.775  12.646 12.064 15.299  3.882  1.383  H213 IPY 70 
IPY H221 1H22 H 0 0 N N N 6.772  12.344 13.354 13.361  4.787  -1.553 H221 IPY 71 
IPY H222 2H22 H 0 0 N N N 5.369  12.557 14.510 11.842  5.037  -0.660 H222 IPY 72 
IPY H223 3H22 H 0 0 N N N 6.307  11.136 14.648 13.187  6.186  -0.466 H223 IPY 73 
IPY H26  H26  H 0 1 N N N 16.245 -3.654 4.299  -14.361 2.273  -0.107 H26  IPY 74 
IPY H27  H27  H 0 1 N N N 16.220 -5.186 2.146  -13.163 4.580  -0.502 H27  IPY 75 
IPY H281 1H28 H 0 0 N N N 14.632 -7.275 1.019  -10.008 4.807  0.476  H281 IPY 76 
IPY H282 2H28 H 0 0 N N N 14.042 -8.029 2.499  -9.407  3.916  -0.943 H282 IPY 77 
IPY H283 3H28 H 0 0 N N N 13.054 -6.829 1.667  -10.635 5.189  -1.145 H283 IPY 78 
IPY H291 1H29 H 0 0 N N N 4.635  4.883  14.979 7.800   -2.311 0.680  H291 IPY 79 
IPY H292 2H29 H 0 0 N N N 5.002  4.769  13.310 7.696   -2.033 -1.075 H292 IPY 80 
IPY H301 1H30 H 0 0 N N N 7.211  4.866  15.437 7.240   0.370  -0.667 H301 IPY 81 
IPY H302 2H30 H 0 0 N N N 7.430  5.008  13.722 7.344   0.092  1.088  H302 IPY 82 
IPY H32  H32  H 0 1 N N N 10.754 -5.247 8.466  -7.133  0.988  0.026  H32  IPY 83 
IPY HN1  HN1  H 0 1 N N N 9.125  -4.847 9.682  -4.976  1.103  0.248  HN1  IPY 84 
IPY HN4  HN4  H 0 1 N N N 6.675  -1.975 12.737 -0.385  -2.572 -0.352 HN4  IPY 85 
IPY HN6  HN6  H 0 1 N N N 4.847  6.820  15.213 9.192   1.914  0.365  HN6  IPY 86 
IPY HN7  HN7  H 0 1 N N N 5.571  10.380 12.600 13.046  4.664  1.364  HN7  IPY 87 
IPY HN8  HN8  H 0 1 N N N 12.546 -5.292 6.458  -10.675 -0.468 0.323  HN8  IPY 88 
IPY H11  H11  H 0 1 N N N 5.648  2.450  13.602 5.317   -1.087 0.119  H11  IPY 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 
IPY C   C2   DOUB Y N 1  
IPY C   C32  SING Y N 2  
IPY C   N8   SING N N 3  
IPY C1  C6   SING Y N 4  
IPY C1  C10  DOUB Y N 5  
IPY C1  H1   SING N N 6  
IPY C2  N    SING Y N 7  
IPY C2  H2   SING N N 8  
IPY C3  N    SING N N 9  
IPY C3  H31  SING N N 10 
IPY C3  H32A SING N N 11 
IPY C3  H33  SING N N 12 
IPY C4  C5   SING N N 13 
IPY C4  C32  DOUB Y N 14 
IPY C4  N    SING Y N 15 
IPY C5  O1   DOUB N N 16 
IPY C5  N1   SING N N 17 
IPY C6  C8   DOUB Y N 18 
IPY C6  N1   SING N N 19 
IPY C8  N3   SING Y N 20 
IPY C8  H8   SING N N 21 
IPY C9  N3   SING N N 22 
IPY C9  H91  SING N N 23 
IPY C9  H92  SING N N 24 
IPY C9  H93  SING N N 25 
IPY C10 C11  SING N N 26 
IPY C10 N3   SING Y N 27 
IPY C11 O2   DOUB N N 28 
IPY C11 N4   SING N N 29 
IPY C12 C13  SING Y N 30 
IPY C12 C14  DOUB Y N 31 
IPY C12 N4   SING N N 32 
IPY C13 C16  DOUB Y N 33 
IPY C13 H13  SING N N 34 
IPY C14 N5   SING Y N 35 
IPY C14 H14  SING N N 36 
IPY C15 N5   SING N N 37 
IPY C15 H151 SING N N 38 
IPY C15 H152 SING N N 39 
IPY C15 H153 SING N N 40 
IPY C16 C23  SING N N 41 
IPY C16 N5   SING Y N 42 
IPY C18 C19  SING N N 43 
IPY C18 N6   SING N N 44 
IPY C18 H181 SING N N 45 
IPY C18 H182 SING N N 46 
IPY C19 C20  SING N N 47 
IPY C19 H191 SING N N 48 
IPY C19 H192 SING N N 49 
IPY C20 N7   SING N N 50 
IPY C20 H201 SING N N 51 
IPY C20 H202 SING N N 52 
IPY C21 N7   SING N N 53 
IPY C21 H211 SING N N 54 
IPY C21 H212 SING N N 55 
IPY C21 H213 SING N N 56 
IPY C22 N7   SING N N 57 
IPY C22 H221 SING N N 58 
IPY C22 H222 SING N N 59 
IPY C22 H223 SING N N 60 
IPY C23 O3   DOUB N N 61 
IPY C23 N11  SING N N 62 
IPY C24 C25  SING N N 63 
IPY C24 O4   DOUB N N 64 
IPY C24 N8   SING N N 65 
IPY C25 N9   SING Y N 66 
IPY C25 N10  DOUB Y N 67 
IPY C26 C27  DOUB Y N 68 
IPY C26 N10  SING Y N 69 
IPY C26 H26  SING N N 70 
IPY C27 N9   SING Y N 71 
IPY C27 H27  SING N N 72 
IPY C28 N9   SING N N 73 
IPY C28 H281 SING N N 74 
IPY C28 H282 SING N N 75 
IPY C28 H283 SING N N 76 
IPY C29 C30  SING N N 77 
IPY C29 N11  SING N N 78 
IPY C29 H291 SING N N 79 
IPY C29 H292 SING N N 80 
IPY C30 C31  SING N N 81 
IPY C30 H301 SING N N 82 
IPY C30 H302 SING N N 83 
IPY C31 O5   DOUB N N 84 
IPY C31 N6   SING N N 85 
IPY C32 H32  SING N N 86 
IPY N1  HN1  SING N N 87 
IPY N4  HN4  SING N N 88 
IPY N6  HN6  SING N N 89 
IPY N7  HN7  SING N N 90 
IPY N8  HN8  SING N N 91 
IPY N11 H11  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 
IPY SMILES           ACDLabs              10.04 O=C(Nc3cc(C(=O)Nc2cc(C(=O)Nc1cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(c1)C)n(c2)C)n(c3)C)c4nccn4C 
IPY InChI            InChI                1.02b 
;InChI=1/C31H41N11O5/c1-38(2)12-7-9-32-26(43)8-10-34-28(44)23-14-20(17-40(23)4)35-29(45)24-15-21(18-41(24)5)36-30(46)25-16-22(19-42(25)6)37-31(47)27-33-11-13-39(27)3/h11,13-19H,7-10,12H2,1-6H3,(H,32,43)(H,34,44)(H,35,45)(H,36,46)(H,37,47)/p+1/fC31H42N11O5/h32,34-38H/q+1
;
IPY InChIKey         InChI                1.02b NCFLEKZHRQALKT-HAQTXFAJCU 
IPY SMILES_CANONICAL CACTVS               3.341 Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C 
IPY SMILES           CACTVS               3.341 Cn1ccnc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C 
IPY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCC[NH+](C)C 
IPY SMILES           "OpenEye OEToolkits" 1.5.0 Cn1ccnc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCC[NH+](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 
IPY "SYSTEMATIC NAME" ACDLabs              10.04 
N,N-dimethyl-3-({N-[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]-beta-alanyl}amino)propan-1-aminium 
IPY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium 
# 
