data_IIP
# 
_chem_comp.id                                    IIP 
_chem_comp.name                                  "IMIDAZOLE-PYRROLE POLYAMIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C30 H41 N12 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        649.724 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IIP 
_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        365D 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
IIP C    C    C 0 1 Y N N 1.848  4.296   6.722  8.263   0.444  -0.091 C    IIP 1  
IIP C1   C1   C 0 1 Y N N 6.214  -0.516  8.237  1.837   -0.072 0.346  C1   IIP 2  
IIP C2   C2   C 0 1 Y N N 1.793  5.036   7.900  8.257   -0.899 -0.318 C2   IIP 3  
IIP C3   C3   C 0 1 N N N 2.713  4.876   10.321 6.465   -2.669 -0.468 C3   IIP 4  
IIP C4   C4   C 0 1 Y N N 3.199  3.301   8.252  6.200   -0.194 -0.028 C4   IIP 5  
IIP C5   C5   C 0 1 N N N 4.032  2.336   8.898  4.732   -0.165 0.098  C5   IIP 6  
IIP C6   C6   C 0 1 Y N N 5.368  0.341   8.846  2.700   1.027  0.467  C6   IIP 7  
IIP C8   C8   C 0 1 Y N N 5.416  0.094   10.203 1.938   2.125  0.715  C8   IIP 8  
IIP C9   C9   C 0 1 N N N 6.588  -1.527  11.910 -0.503  2.644  1.003  C9   IIP 9  
IIP C10  C10  C 0 1 Y N N 6.761  -1.307  9.179  0.554   0.396  0.537  C10  IIP 10 
IIP C11  C11  C 0 1 N N N 7.593  -2.447  8.919  -0.673  -0.406 0.503  C11  IIP 11 
IIP C12  C12  C 0 1 Y N N 8.873  -3.726  7.361  -1.775  -2.503 0.224  C12  IIP 12 
IIP C13  C13  C 0 1 Y N N 9.823  -3.835  6.344  -3.084  -2.001 0.195  C13  IIP 13 
IIP C14  C14  C 0 1 Y N N 8.773  -4.999  7.961  -1.846  -3.853 0.085  C14  IIP 14 
IIP C15  C15  C 0 1 N N N 9.846  -7.301  7.769  -3.649  -5.581 -0.200 C15  IIP 15 
IIP C16  C16  C 0 1 Y N N 10.251 -5.156  6.275  -3.929  -3.079 0.029  C16  IIP 16 
IIP C18  C18  C 0 1 N N N 13.474 -5.637  -1.304 -11.545 0.976  -0.082 C18  IIP 17 
IIP C19  C19  C 0 1 N N N 14.623 -6.632  -1.314 -12.003 2.435  -0.121 C19  IIP 18 
IIP C20  C20  C 0 1 N N N 14.488 -7.744  -2.395 -13.532 2.491  -0.096 C20  IIP 19 
IIP C21  C21  C 0 1 N N N 15.371 -9.624  -1.022 -13.581 4.494  -1.415 C21  IIP 20 
IIP C22  C22  C 0 1 N N N 13.008 -9.634  -1.697 -15.432 3.952  0.011  C22  IIP 21 
IIP C23  C23  C 0 1 N N N 11.140 -5.717  5.308  -5.392  -3.027 -0.060 C23  IIP 22 
IIP C24  C24  C 0 1 N N N 0.555  5.625   5.157  10.623  0.733  -0.236 C24  IIP 23 
IIP C25  C25  C 0 1 Y N N -0.073 5.699   3.864  11.817  1.596  -0.189 C25  IIP 24 
IIP C26  C26  C 0 1 Y N N -0.612 5.216   1.828  13.076  3.338  0.001  C26  IIP 25 
IIP C27  C27  C 0 1 Y N N -0.945 6.535   2.055  13.897  2.286  -0.239 C27  IIP 26 
IIP C28  C28  C 0 1 N N N -0.982 8.165   3.892  13.560  -0.185 -0.619 C28  IIP 27 
IIP C29  C29  C 0 1 N N N 12.973 -5.354  3.802  -7.487  -1.783 -0.063 C29  IIP 28 
IIP C30  C30  C 0 1 N N N 12.747 -5.005  2.454  -7.944  -0.323 -0.102 C30  IIP 29 
IIP C31  C31  C 0 1 N N N 13.144 -5.782  1.245  -9.450  -0.268 -0.078 C31  IIP 30 
IIP O1   O1   O 0 1 N N N 4.048  2.431   10.132 4.091   -1.192 -0.023 O1   IIP 31 
IIP O2   O2   O 0 1 N N N 7.809  -3.337  9.896  -1.758  0.139  0.590  O2   IIP 32 
IIP O3   O3   O 0 1 N N N 11.310 -6.975  5.247  -6.036  -4.058 -0.109 O3   IIP 33 
IIP O4   O4   O 0 1 N N N 0.462  6.634   5.955  10.742  -0.459 -0.447 O4   IIP 34 
IIP O5   O5   O 0 1 N N N 13.470 -6.885  1.400  -10.094 -1.295 -0.034 O5   IIP 35 
IIP N    N    N 0 1 Y N N 2.594  4.422   8.912  6.958   -1.303 -0.278 N    IIP 36 
IIP N1   N1   N 0 1 N N N 4.635  1.309   8.204  4.100   0.999  0.347  N1   IIP 37 
IIP N2   N2   N 0 1 Y N N 2.745  3.244   6.935  7.003   0.843  0.085  N2   IIP 38 
IIP N3   N3   N 0 1 Y N N 6.290  -0.955  10.441 0.633   1.751  0.760  N3   IIP 39 
IIP N4   N4   N 0 1 N N N 8.157  -2.584  7.676  -0.600  -1.746 0.375  N4   IIP 40 
IIP N5   N5   N 0 1 Y N N 9.675  -5.867  7.329  -3.151  -4.213 -0.034 N5   IIP 41 
IIP N6   N6   N 0 1 N N N 13.138 -5.175  0.034  -10.082 0.922  -0.105 N6   IIP 42 
IIP N7   N7   N 1 1 N N N 14.371 -9.212  -2.025 -13.971 3.892  -0.133 N7   IIP 43 
IIP N8   N8   N 0 1 N N N 1.204  4.518   5.520  9.399   1.265  -0.046 N8   IIP 44 
IIP N9   N9   N 0 1 Y N N -0.626 6.867   3.306  13.109  1.184  -0.356 N9   IIP 45 
IIP N10  N10  N 0 1 Y N N -0.089 4.679   2.970  11.822  2.894  0.029  N10  IIP 46 
IIP N11  N11  N 0 1 N N N 11.873 -4.908  4.551  -6.023  -1.836 -0.087 N11  IIP 47 
IIP H1   H1   H 0 1 N N N 6.422  -0.562  7.154  2.125   -1.094 0.148  H1   IIP 48 
IIP H2   H2   H 0 1 N N N 1.206  5.963   8.013  9.120   -1.524 -0.495 H2   IIP 49 
IIP H31  1H3  H 0 1 N N N 3.337  4.397   11.110 6.427   -3.179 0.495  H31  IIP 50 
IIP H32  2H3  H 0 1 N N N 3.019  5.947   10.282 5.466   -2.638 -0.903 H32  IIP 51 
IIP H33  3H3  H 0 1 N N N 1.675  4.924   10.725 7.136   -3.208 -1.138 H33  IIP 52 
IIP H8   H8   H 0 1 N N N 4.848  0.645   10.971 2.310   3.130  0.855  H8   IIP 53 
IIP H91  1H9  H 0 1 N N N 7.291  -2.370  12.101 -0.817  3.097  0.063  H91  IIP 54 
IIP H92  2H9  H 0 1 N N N 6.916  -0.669  12.541 -1.330  2.072  1.426  H92  IIP 55 
IIP H93  3H9  H 0 1 N N N 5.608  -1.798  12.367 -0.207  3.426  1.703  H93  IIP 56 
IIP H13  H13  H 0 1 N N N 10.177 -3.012  5.700  -3.376  -0.965 0.281  H13  IIP 57 
IIP H14  H14  H 0 1 N N N 8.098  -5.271  8.790  -1.004  -4.530 0.072  H14  IIP 58 
IIP H151 1H15 H 0 0 N N N 10.563 -7.991  7.266  -3.761  -6.048 0.778  H151 IIP 59 
IIP H152 2H15 H 0 0 N N N 10.084 -7.296  8.858  -4.614  -5.557 -0.706 H152 IIP 60 
IIP H153 3H15 H 0 0 N N N 8.841  -7.783  7.752  -2.940  -6.154 -0.798 H153 IIP 61 
IIP H181 1H18 H 0 0 N N N 13.685 -4.777  -1.981 -11.942 0.447  -0.948 H181 IIP 62 
IIP H182 2H18 H 0 0 N N N 12.578 -6.057  -1.817 -11.912 0.504  0.830  H182 IIP 63 
IIP H191 1H19 H 0 0 N N N 15.598 -6.102  -1.417 -11.606 2.964  0.746  H191 IIP 64 
IIP H192 2H19 H 0 0 N N N 14.759 -7.082  -0.303 -11.637 2.907  -1.033 H192 IIP 65 
IIP H201 1H20 H 0 0 N N N 13.618 -7.485  -3.042 -13.929 1.963  -0.963 H201 IIP 66 
IIP H202 2H20 H 0 0 N N N 15.344 -7.638  -3.101 -13.898 2.020  0.816  H202 IIP 67 
IIP H211 1H21 H 0 0 N N N 15.285 -10.702 -0.750 -12.497 4.450  -1.522 H211 IIP 68 
IIP H212 2H21 H 0 0 N N N 16.404 -9.377  -1.360 -14.049 3.945  -2.232 H212 IIP 69 
IIP H213 3H21 H 0 0 N N N 15.320 -8.976  -0.115 -13.907 5.534  -1.443 H213 IIP 70 
IIP H221 1H22 H 0 0 N N N 12.922 -10.712 -1.425 -15.722 3.505  0.962  H221 IIP 71 
IIP H222 2H22 H 0 0 N N N 12.581 -8.991  -0.891 -15.758 4.991  -0.017 H222 IIP 72 
IIP H223 3H22 H 0 0 N N N 12.308 -9.382  -2.528 -15.900 3.402  -0.806 H223 IIP 73 
IIP H26  H26  H 0 1 N N N -0.744 4.672   0.877  13.387  4.362  0.144  H26  IIP 74 
IIP H27  H27  H 0 1 N N N -1.404 7.230   1.333  14.973  2.317  -0.321 H27  IIP 75 
IIP H281 1H28 H 0 0 N N N -1.420 9.090   3.450  13.754  -0.691 0.327  H281 IIP 76 
IIP H282 2H28 H 0 0 N N N -1.666 7.910   4.734  12.787  -0.724 -1.167 H282 IIP 77 
IIP H283 3H28 H 0 0 N N N -0.045 8.511   4.387  14.475  -0.159 -1.211 H283 IIP 78 
IIP H291 1H29 H 0 0 N N N 13.177 -6.441  3.938  -7.884  -2.311 -0.930 H291 IIP 79 
IIP H292 2H29 H 0 0 N N N 13.945 -4.970  4.190  -7.853  -2.254 0.849  H292 IIP 80 
IIP H301 1H30 H 0 0 N N N 11.649 -4.830  2.361  -7.548  0.205  0.765  H301 IIP 81 
IIP H302 2H30 H 0 0 N N N 13.182 -3.987  2.322  -7.578  0.148  -1.014 H302 IIP 82 
IIP HN1  HN1  H 0 1 N N N 4.536  1.264   7.189  4.612   1.818  0.443  HN1  IIP 83 
IIP HN4  HN4  H 0 1 N N N 8.044  -1.839  6.988  0.264   -2.188 0.386  HN4  IIP 84 
IIP HN6  HN6  H 0 1 N N N 12.829 -4.209  0.148  -9.567  1.744  -0.140 HN6  IIP 85 
IIP HN7  HN7  H 0 1 N N N 14.597 -9.726  -2.876 -13.538 4.401  0.623  HN7  IIP 86 
IIP HN8  HN8  H 0 1 N N N 1.208  3.777   4.818  9.305   2.216  0.122  HN8  IIP 87 
IIP H11  H11  H 0 1 N N N 11.586 -3.929  4.544  -5.508  -1.015 -0.122 H11  IIP 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 
IIP C   C2   DOUB Y N 1  
IIP C   N2   SING Y N 2  
IIP C   N8   SING N N 3  
IIP C1  C6   SING Y N 4  
IIP C1  C10  DOUB Y N 5  
IIP C1  H1   SING N N 6  
IIP C2  N    SING Y N 7  
IIP C2  H2   SING N N 8  
IIP C3  N    SING N N 9  
IIP C3  H31  SING N N 10 
IIP C3  H32  SING N N 11 
IIP C3  H33  SING N N 12 
IIP C4  C5   SING N N 13 
IIP C4  N    SING Y N 14 
IIP C4  N2   DOUB Y N 15 
IIP C5  O1   DOUB N N 16 
IIP C5  N1   SING N N 17 
IIP C6  C8   DOUB Y N 18 
IIP C6  N1   SING N N 19 
IIP C8  N3   SING Y N 20 
IIP C8  H8   SING N N 21 
IIP C9  N3   SING N N 22 
IIP C9  H91  SING N N 23 
IIP C9  H92  SING N N 24 
IIP C9  H93  SING N N 25 
IIP C10 C11  SING N N 26 
IIP C10 N3   SING Y N 27 
IIP C11 O2   DOUB N N 28 
IIP C11 N4   SING N N 29 
IIP C12 C13  SING Y N 30 
IIP C12 C14  DOUB Y N 31 
IIP C12 N4   SING N N 32 
IIP C13 C16  DOUB Y N 33 
IIP C13 H13  SING N N 34 
IIP C14 N5   SING Y N 35 
IIP C14 H14  SING N N 36 
IIP C15 N5   SING N N 37 
IIP C15 H151 SING N N 38 
IIP C15 H152 SING N N 39 
IIP C15 H153 SING N N 40 
IIP C16 C23  SING N N 41 
IIP C16 N5   SING Y N 42 
IIP C18 C19  SING N N 43 
IIP C18 N6   SING N N 44 
IIP C18 H181 SING N N 45 
IIP C18 H182 SING N N 46 
IIP C19 C20  SING N N 47 
IIP C19 H191 SING N N 48 
IIP C19 H192 SING N N 49 
IIP C20 N7   SING N N 50 
IIP C20 H201 SING N N 51 
IIP C20 H202 SING N N 52 
IIP C21 N7   SING N N 53 
IIP C21 H211 SING N N 54 
IIP C21 H212 SING N N 55 
IIP C21 H213 SING N N 56 
IIP C22 N7   SING N N 57 
IIP C22 H221 SING N N 58 
IIP C22 H222 SING N N 59 
IIP C22 H223 SING N N 60 
IIP C23 O3   DOUB N N 61 
IIP C23 N11  SING N N 62 
IIP C24 C25  SING N N 63 
IIP C24 O4   DOUB N N 64 
IIP C24 N8   SING N N 65 
IIP C25 N9   SING Y N 66 
IIP C25 N10  DOUB Y N 67 
IIP C26 C27  DOUB Y N 68 
IIP C26 N10  SING Y N 69 
IIP C26 H26  SING N N 70 
IIP C27 N9   SING Y N 71 
IIP C27 H27  SING N N 72 
IIP C28 N9   SING N N 73 
IIP C28 H281 SING N N 74 
IIP C28 H282 SING N N 75 
IIP C28 H283 SING N N 76 
IIP C29 C30  SING N N 77 
IIP C29 N11  SING N N 78 
IIP C29 H291 SING N N 79 
IIP C29 H292 SING N N 80 
IIP C30 C31  SING N N 81 
IIP C30 H301 SING N N 82 
IIP C30 H302 SING N N 83 
IIP C31 O5   DOUB N N 84 
IIP C31 N6   SING N N 85 
IIP N1  HN1  SING N N 86 
IIP N4  HN4  SING N N 87 
IIP N6  HN6  SING N N 88 
IIP N7  HN7  SING N N 89 
IIP N8  HN8  SING N N 90 
IIP 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 
IIP SMILES           ACDLabs              10.04 O=C(c2nc(NC(=O)c1nccn1C)cn2C)Nc4cc(C(=O)Nc3cc(C(=O)NCCC(=O)NCCC[NH+](C)C)n(c3)C)n(c4)C 
IIP InChI            InChI                1.02b 
;InChI=1/C30H40N12O5/c1-38(2)12-7-9-31-24(43)8-10-33-27(44)21-14-19(16-40(21)4)34-28(45)22-15-20(17-41(22)5)35-30(47)26-36-23(18-42(26)6)37-29(46)25-32-11-13-39(25)3/h11,13-18H,7-10,12H2,1-6H3,(H,31,43)(H,33,44)(H,34,45)(H,35,47)(H,37,46)/p+1/fC30H41N12O5/h31,33-35,37-38H/q+1
;
IIP InChIKey         InChI                1.02b IILSDRPSIOPDCJ-JYAYDKKQCK 
IIP SMILES_CANONICAL CACTVS               3.341 Cn1ccnc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C 
IIP SMILES           CACTVS               3.341 Cn1ccnc1C(=O)Nc2cn(C)c(n2)C(=O)Nc3cn(C)c(c3)C(=O)Nc4cn(C)c(c4)C(=O)NCCC(=O)NCCC[NH+](C)C 
IIP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1ccnc1C(=O)Nc2cn(c(n2)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCC[NH+](C)C)C 
IIP SMILES           "OpenEye OEToolkits" 1.5.0 Cn1ccnc1C(=O)Nc2cn(c(n2)C(=O)Nc3cc(n(c3)C)C(=O)Nc4cc(n(c4)C)C(=O)NCCC(=O)NCCC[NH+](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 
IIP "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-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]-beta-alanyl}amino)propan-1-aminium 
IIP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 dimethyl-[3-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]imidazol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]pyrrol-2-yl]carbonylamino]propanoylamino]propyl]azanium 
# 
