data_XPP
# 
_chem_comp.id                                    XPP 
_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                         IMPYHPPYBETADP 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-27 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      HP2 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        663.727 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XPP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
XPP N1   N1   N 0 1 N N N ?      ?     ?     -4.370  1.178  0.903  N1   XPP 1  
XPP C1   C1   C 0 1 Y N N ?      ?     ?     -1.999  1.726  0.291  C1   XPP 2  
XPP C8   C8   C 0 1 Y N N ?      ?     ?     -2.857  2.703  2.108  C8   XPP 3  
XPP N3   N3   N 0 1 Y N N ?      ?     ?     -1.575  3.136  1.967  N3   XPP 4  
XPP C6   C6   C 0 1 Y N N ?      ?     ?     -3.144  1.839  1.103  C6   XPP 5  
XPP C9   C9   C 0 1 N N N ?      ?     ?     -0.890  4.080  2.854  C9   XPP 6  
XPP C10  C10  C 0 1 Y N N ?      ?     ?     -1.026  2.538  0.848  C10  XPP 7  
XPP C11  C11  C 0 1 N N N ?      ?     ?     0.291   2.727  0.358  C11  XPP 8  
XPP O2   O2   O 0 1 N N N ?      ?     ?     1.192   2.000  0.736  O2   XPP 9  
XPP N4   N4   N 0 1 N N N ?      ?     ?     0.546   3.710  -0.528 N4   XPP 10 
XPP C12  C12  C 0 1 Y N N ?      ?     ?     1.825   3.827  -1.101 C12  XPP 11 
XPP C13  C13  C 0 1 Y N N ?      ?     ?     2.925   2.995  -0.845 C13  XPP 12 
XPP C14  C14  C 0 1 Y N N ?      ?     ?     2.217   4.766  -2.002 C14  XPP 13 
XPP N5   N5   N 0 1 Y N N ?      ?     ?     3.523   4.554  -2.314 N5   XPP 14 
XPP C15  C15  C 0 1 N N N ?      ?     ?     4.317   5.354  -3.250 C15  XPP 15 
XPP C16  C16  C 0 1 Y N N ?      ?     ?     3.973   3.461  -1.611 C16  XPP 16 
XPP C23  C23  C 0 1 N N N ?      ?     ?     5.325   2.895  -1.662 C23  XPP 17 
XPP O3   O3   O 0 1 N N N ?      ?     ?     6.193   3.452  -2.308 O3   XPP 18 
XPP N7   N7   N 0 1 N N N ?      ?     ?     11.425  -5.671 1.640  N7   XPP 19 
XPP C21  C21  C 0 1 N N N ?      ?     ?     12.662  -6.373 1.274  C21  XPP 20 
XPP C22  C22  C 0 1 N N N ?      ?     ?     11.585  -5.232 3.033  C22  XPP 21 
XPP C20  C20  C 0 1 N N N ?      ?     ?     11.370  -4.455 0.818  C20  XPP 22 
XPP C18  C18  C 0 1 N N N ?      ?     ?     9.936   -2.536 0.108  C18  XPP 23 
XPP C19  C19  C 0 1 N N N ?      ?     ?     9.993   -3.802 0.964  C19  XPP 24 
XPP N6   N6   N 0 1 N N N ?      ?     ?     8.618   -1.911 0.247  N6   XPP 25 
XPP C3   C3   C 0 1 N N N ?      ?     ?     -7.980  1.766  3.412  C3   XPP 26 
XPP N    N    N 0 1 Y N N ?      ?     ?     -7.779  0.771  2.356  N    XPP 27 
XPP C2   C2   C 0 1 Y N N ?      ?     ?     -8.702  -0.133 1.935  C2   XPP 28 
XPP N8   N8   N 0 1 N N N ?      ?     ?     -8.789  -1.934 0.253  N8   XPP 29 
XPP C    C    C 0 1 Y N N ?      ?     ?     -8.155  -0.886 0.944  C    XPP 30 
XPP C32  C32  C 0 1 Y N N ?      ?     ?     -6.845  -0.431 0.735  C32  XPP 31 
XPP C4   C4   C 0 1 Y N N ?      ?     ?     -6.629  0.604  1.620  C4   XPP 32 
XPP C5   C5   C 0 1 N N N ?      ?     ?     -5.393  1.381  1.757  C5   XPP 33 
XPP O1   O1   O 0 1 N N N ?      ?     ?     -5.291  2.211  2.641  O1   XPP 34 
XPP C28  C28  C 0 1 N N N ?      ?     ?     -6.884  -4.316 -2.979 C28  XPP 35 
XPP N9   N9   N 0 1 Y N N ?      ?     ?     -8.238  -4.450 -2.437 N9   XPP 36 
XPP C27  C27  C 0 1 Y N N ?      ?     ?     -9.180  -5.350 -2.828 C27  XPP 37 
XPP C26  C26  C 0 1 Y N N ?      ?     ?     -10.282 -5.126 -2.071 C26  XPP 38 
XPP N10  N10  N 0 1 Y N N ?      ?     ?     -10.022 -4.122 -1.237 N10  XPP 39 
XPP C25  C25  C 0 1 Y N N ?      ?     ?     -8.792  -3.700 -1.437 C25  XPP 40 
XPP C24  C24  C 0 1 N N N ?      ?     ?     -8.127  -2.602 -0.713 C24  XPP 41 
XPP O4   O4   O 0 1 N N N ?      ?     ?     -6.982  -2.298 -0.987 O4   XPP 42 
XPP O5   O5   O 0 1 N N N ?      ?     ?     9.175   -0.269 -1.137 O5   XPP 43 
XPP C31  C31  C 0 1 N N N ?      ?     ?     8.337   -0.775 -0.421 C31  XPP 44 
XPP C30  C30  C 0 1 N N N ?      ?     ?     6.981   -0.132 -0.277 C30  XPP 45 
XPP C29  C29  C 0 1 N N N ?      ?     ?     6.924   1.134  -1.134 C29  XPP 46 
XPP N11  N11  N 0 1 N N N ?      ?     ?     5.606   1.759  -0.994 N11  XPP 47 
XPP O6   O6   O 0 1 N N N ?      ?     ?     -1.871  0.958  -0.822 O6   XPP 48 
XPP HN1  HN1  H 0 1 N N N 1.020  0.000 0.000 -4.479  0.575  0.150  HN1  XPP 49 
XPP H8   H8   H 0 1 N N N 1.103  0.000 0.000 -3.537  2.999  2.894  H8   XPP 50 
XPP H91  1H9  H 0 1 N N N -1.115 0.000 0.000 -1.121  5.100  2.547  H91  XPP 51 
XPP H92  2H9  H 0 1 N N N 1.115  0.000 0.000 -1.226  3.925  3.879  H92  XPP 52 
XPP H93  3H9  H 0 1 N N N -1.115 0.000 0.000 0.186   3.918  2.796  H93  XPP 53 
XPP HN4  HN4  H 0 1 N N N 1.020  0.000 0.000 -0.153  4.338  -0.770 HN4  XPP 54 
XPP H13  H13  H 0 1 N N N 1.103  0.000 0.000 2.947   2.149  -0.173 H13  XPP 55 
XPP H14  H14  H 0 1 N N N 1.103  0.000 0.000 1.595   5.553  -2.401 H14  XPP 56 
XPP H151 1H15 H 0 0 N N N -1.115 0.000 0.000 4.871   6.114  -2.700 H151 XPP 57 
XPP H152 2H15 H 0 0 N N N 1.115  0.000 0.000 5.016   4.706  -3.779 H152 XPP 58 
XPP H153 3H15 H 0 0 N N N -1.115 0.000 0.000 3.655   5.836  -3.969 H153 XPP 59 
XPP H211 1H21 H 0 0 N N N -1.115 0.000 0.000 12.748  -7.287 1.860  H211 XPP 60 
XPP H212 2H21 H 0 0 N N N 1.115  0.000 0.000 12.637  -6.623 0.213  H212 XPP 61 
XPP H213 3H21 H 0 0 N N N -1.115 0.000 0.000 13.518  -5.729 1.476  H213 XPP 62 
XPP H221 1H22 H 0 0 N N N -1.115 0.000 0.000 10.687  -4.703 3.353  H221 XPP 63 
XPP H222 2H22 H 0 0 N N N 1.115  0.000 0.000 11.742  -6.101 3.672  H222 XPP 64 
XPP H223 3H22 H 0 0 N N N -1.115 0.000 0.000 12.445  -4.567 3.107  H223 XPP 65 
XPP H201 1H20 H 0 0 N N N 1.115  0.000 0.000 12.139  -3.757 1.149  H201 XPP 66 
XPP H202 2H20 H 0 0 N N N 1.115  0.000 0.000 11.540  -4.714 -0.227 H202 XPP 67 
XPP H181 1H18 H 0 0 N N N 1.115  0.000 0.000 10.706  -1.838 0.439  H181 XPP 68 
XPP H182 2H18 H 0 0 N N N 1.115  0.000 0.000 10.106  -2.795 -0.937 H182 XPP 69 
XPP H191 1H19 H 0 0 N N N 1.115  0.000 0.000 9.224   -4.500 0.633  H191 XPP 70 
XPP H192 2H19 H 0 0 N N N 1.115  0.000 0.000 9.823   -3.543 2.009  H192 XPP 71 
XPP HN6  HN6  H 0 1 N N N 1.020  0.000 0.000 7.948   -2.315 0.820  HN6  XPP 72 
XPP H31  1H3  H 0 1 N N N -1.115 0.000 0.000 -7.603  1.374  4.357  H31  XPP 73 
XPP H32A 2H3  H 0 0 N N N 1.115  0.000 0.000 -7.442  2.680  3.157  H32A XPP 74 
XPP H33  3H3  H 0 1 N N N -1.115 0.000 0.000 -9.043  1.985  3.508  H33  XPP 75 
XPP H2   H2   H 0 1 N N N 1.103  0.000 0.000 -9.703  -0.239 2.326  H2   XPP 76 
XPP HN8  HN8  H 0 1 N N N 1.020  0.000 0.000 -9.702  -2.176 0.471  HN8  XPP 77 
XPP H32  H32  H 0 1 N N N 1.103  0.000 0.000 -6.138  -0.818 0.015  H32  XPP 78 
XPP H281 1H28 H 0 0 N N N -1.115 0.000 0.000 -6.895  -3.616 -3.814 H281 XPP 79 
XPP H282 2H28 H 0 0 N N N 1.115  0.000 0.000 -6.217  -3.943 -2.201 H282 XPP 80 
XPP H283 3H28 H 0 0 N N N -1.115 0.000 0.000 -6.532  -5.288 -3.324 H283 XPP 81 
XPP H27  H27  H 0 1 N N N 1.103  0.000 0.000 -9.071  -6.098 -3.598 H27  XPP 82 
XPP H26  H26  H 0 1 N N N 1.103  0.000 0.000 -11.213 -5.671 -2.134 H26  XPP 83 
XPP H301 1H30 H 0 0 N N N 1.115  0.000 0.000 6.212   -0.830 -0.609 H301 XPP 84 
XPP H302 2H30 H 0 0 N N N 1.115  0.000 0.000 6.811   0.127  0.767  H302 XPP 85 
XPP H291 1H29 H 0 0 N N N 1.115  0.000 0.000 7.694   1.832  -0.803 H291 XPP 86 
XPP H292 2H29 H 0 0 N N N 1.115  0.000 0.000 7.095   0.875  -2.179 H292 XPP 87 
XPP HN11 HN11 H 0 0 N N N 1.020  0.000 0.000 4.936   1.355  -0.421 HN11 XPP 88 
XPP HO6  HO6  H 0 1 N N N 0.950  0.000 0.000 -2.144  1.505  -1.571 HO6  XPP 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 
XPP N1  C6   SING N N 1  
XPP N1  C5   SING N N 2  
XPP N1  HN1  SING N N 3  
XPP C1  C6   SING Y N 4  
XPP C1  C10  DOUB Y N 5  
XPP C1  O6   SING N N 6  
XPP C8  N3   SING Y N 7  
XPP C8  C6   DOUB Y N 8  
XPP C8  H8   SING N N 9  
XPP N3  C9   SING N N 10 
XPP N3  C10  SING Y N 11 
XPP C9  H91  SING N N 12 
XPP C9  H92  SING N N 13 
XPP C9  H93  SING N N 14 
XPP C10 C11  SING N N 15 
XPP C11 O2   DOUB N N 16 
XPP C11 N4   SING N N 17 
XPP N4  C12  SING N N 18 
XPP N4  HN4  SING N N 19 
XPP C12 C13  SING Y N 20 
XPP C12 C14  DOUB Y N 21 
XPP C13 C16  DOUB Y N 22 
XPP C13 H13  SING N N 23 
XPP C14 N5   SING Y N 24 
XPP C14 H14  SING N N 25 
XPP N5  C15  SING N N 26 
XPP N5  C16  SING Y N 27 
XPP C15 H151 SING N N 28 
XPP C15 H152 SING N N 29 
XPP C15 H153 SING N N 30 
XPP C16 C23  SING N N 31 
XPP C23 O3   DOUB N N 32 
XPP C23 N11  SING N N 33 
XPP N7  C21  SING N N 34 
XPP N7  C22  SING N N 35 
XPP N7  C20  SING N N 36 
XPP C21 H211 SING N N 37 
XPP C21 H212 SING N N 38 
XPP C21 H213 SING N N 39 
XPP C22 H221 SING N N 40 
XPP C22 H222 SING N N 41 
XPP C22 H223 SING N N 42 
XPP C20 C19  SING N N 43 
XPP C20 H201 SING N N 44 
XPP C20 H202 SING N N 45 
XPP C18 C19  SING N N 46 
XPP C18 N6   SING N N 47 
XPP C18 H181 SING N N 48 
XPP C18 H182 SING N N 49 
XPP C19 H191 SING N N 50 
XPP C19 H192 SING N N 51 
XPP N6  C31  SING N N 52 
XPP N6  HN6  SING N N 53 
XPP C3  N    SING N N 54 
XPP C3  H31  SING N N 55 
XPP C3  H32A SING N N 56 
XPP C3  H33  SING N N 57 
XPP N   C2   SING Y N 58 
XPP N   C4   SING Y N 59 
XPP C2  C    DOUB Y N 60 
XPP C2  H2   SING N N 61 
XPP N8  C    SING N N 62 
XPP N8  C24  SING N N 63 
XPP N8  HN8  SING N N 64 
XPP C   C32  SING Y N 65 
XPP C32 C4   DOUB Y N 66 
XPP C32 H32  SING N N 67 
XPP C4  C5   SING N N 68 
XPP C5  O1   DOUB N N 69 
XPP C28 N9   SING N N 70 
XPP C28 H281 SING N N 71 
XPP C28 H282 SING N N 72 
XPP C28 H283 SING N N 73 
XPP N9  C27  SING Y N 74 
XPP N9  C25  SING Y N 75 
XPP C27 C26  DOUB Y N 76 
XPP C27 H27  SING N N 77 
XPP C26 N10  SING Y N 78 
XPP C26 H26  SING N N 79 
XPP N10 C25  DOUB Y N 80 
XPP C25 C24  SING N N 81 
XPP C24 O4   DOUB N N 82 
XPP O5  C31  DOUB N N 83 
XPP C31 C30  SING N N 84 
XPP C30 C29  SING N N 85 
XPP C30 H301 SING N N 86 
XPP C30 H302 SING N N 87 
XPP C29 N11  SING N N 88 
XPP C29 H291 SING N N 89 
XPP C29 H292 SING N N 90 
XPP N11 HN11 SING N N 91 
XPP 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 
XPP SMILES           CACTVS               2.87  CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2[n](C)cc(NC(=O)c3cc(NC(=O)c4ncc[n]4C)c[n]3C)c2O)c[n]1C 
XPP SMILES_CANONICAL CACTVS               2.87  CN(C)CCCNC(=O)CCNC(=O)c1cc(NC(=O)c2[n](C)cc(NC(=O)c3cc(NC(=O)c4ncc[n]4C)c[n]3C)c2O)c[n]1C 
XPP INCHI            InChi                1     
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) 
XPP 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 
XPP 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 
# 
_pdbx_chem_comp_identifier.comp_id           XPP 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.5.0 
_pdbx_chem_comp_identifier.identifier        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 
# 
