data_PI0
# 
_chem_comp.id                                    PI0 
_chem_comp.name                                  (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R,3R)-3-methyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]pentanediamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H36 N6 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-06-30 
_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                        544.666 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PI0 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2ZP0 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
PI0 C1   C1   C 0 1 N N R 37.722 6.723  10.984 -2.891  -1.600 -0.775 C1   PI0 1  
PI0 C2   C2   C 0 1 N N N 35.611 9.715  5.161  1.399   -4.103 0.107  C2   PI0 2  
PI0 O3   O3   O 0 1 N N N 36.254 3.285  9.774  -4.264  1.922  0.802  O3   PI0 3  
PI0 C4   C4   C 0 1 N N N 38.933 5.806  10.891 -1.943  -1.692 -1.972 C4   PI0 4  
PI0 C6   C6   C 0 1 N N N 39.988 6.272  11.860 -2.208  -0.522 -2.923 C6   PI0 5  
PI0 C7   C7   C 0 1 Y N N 32.939 2.172  8.870  -7.025  1.817  -1.177 C7   PI0 6  
PI0 C9   C9   C 0 1 N N N 33.778 3.852  10.542 -5.800  -0.072 -0.083 C9   PI0 7  
PI0 C10  C10  C 0 1 Y N N 31.283 0.507  9.488  -9.290  2.336  -0.602 C10  PI0 8  
PI0 C15  C15  C 0 1 N N N 35.330 6.810  10.144 -1.095  -0.492 0.528  C15  PI0 9  
PI0 C16  C16  C 0 1 Y N N 31.155 6.534  11.459 6.593   0.710  -1.316 C16  PI0 10 
PI0 C17  C17  C 0 1 Y N N 30.950 6.260  12.820 7.908   0.520  -0.943 C17  PI0 11 
PI0 C18  C18  C 0 1 N N S 34.245 8.113  8.396  1.299   -0.276 0.126  C18  PI0 12 
PI0 C19  C19  C 0 1 N N N 34.392 8.505  6.935  1.752   -1.679 -0.280 C19  PI0 13 
PI0 C20  C20  C 0 1 N N N 35.725 9.163  6.590  0.952   -2.720 0.507  C20  PI0 14 
PI0 C23  C23  C 0 1 Y N N 29.146 7.888  12.893 7.587   2.027  0.913  C23  PI0 15 
PI0 C24  C24  C 0 1 Y N N 29.366 8.177  11.527 6.274   2.209  0.530  C24  PI0 16 
PI0 C26  C26  C 0 1 N N N 29.764 6.631  14.981 9.824   0.979  0.584  C26  PI0 17 
PI0 C28  C28  C 0 1 N N N 32.916 7.403  8.627  2.168   0.749  -0.555 C28  PI0 18 
PI0 C32  C32  C 0 1 N N N 30.621 7.773  9.362  4.343   1.756  -0.996 C32  PI0 19 
PI0 O1   O1   O 0 1 N N N 34.519 7.078  11.028 -0.841  -0.957 1.619  O1   PI0 20 
PI0 N17  N17  N 0 1 N N N 35.299 7.215  8.851  -0.096  -0.078 -0.276 N17  PI0 21 
PI0 O30  O30  O 0 1 N N N 32.778 6.194  8.416  1.672   1.565  -1.303 O30  PI0 22 
PI0 N31  N31  N 0 1 N N N 31.966 8.247  9.081  3.498   0.760  -0.334 N31  PI0 23 
PI0 C22  C22  C 0 1 Y N N 29.947 6.928  13.550 8.414   1.179  0.177  C22  PI0 24 
PI0 C25  C25  C 0 1 Y N N 30.369 7.490  10.803 5.778   1.553  -0.582 C25  PI0 25 
PI0 N1   N1   N 0 1 N N N 30.582 5.806  15.620 10.594  0.186  -0.105 N1   PI0 26 
PI0 O2   O2   O 0 1 N N N 35.380 8.957  4.220  2.271   -4.242 -0.724 O2   PI0 27 
PI0 N3   N3   N 0 1 N N N 35.669 11.072 5.045  0.829   -5.185 0.674  N3   PI0 28 
PI0 N4   N4   N 0 1 N N N 36.138 4.973  11.481 -3.408  -0.314 1.240  N4   PI0 29 
PI0 C5   C5   C 0 1 N N R 36.521 5.930  10.451 -2.526  -0.378 0.072  C5   PI0 30 
PI0 C3   C3   C 0 1 N N N 37.950 8.080  10.267 -2.762  -2.866 0.075  C3   PI0 31 
PI0 S1   S1   S 0 1 N N N 35.449 3.528  10.918 -4.753  0.651  1.210  S1   PI0 32 
PI0 O4   O4   O 0 1 N N N 35.527 2.652  12.038 -5.344  0.470  2.490  O4   PI0 33 
PI0 C8   C8   C 0 1 Y N N 32.941 2.675  10.192 -7.032  0.777  -0.266 C8   PI0 34 
PI0 C12  C12  C 0 1 Y N N 32.101 1.102  8.515  -8.154  2.596  -1.345 C12  PI0 35 
PI0 C11  C11  C 0 1 Y N N 31.297 0.994  10.813 -9.297  1.296  0.309  C11  PI0 36 
PI0 C13  C13  C 0 1 Y N N 32.123 2.083  11.165 -8.168  0.517  0.477  C13  PI0 37 
PI0 N2   N2   N 0 1 N N N 28.815 7.211  15.704 10.321  1.631  1.691  N2   PI0 38 
PI0 H1   H1   H 0 1 N N N 37.530 7.016  12.027 -3.917  -1.503 -1.130 H1   PI0 39 
PI0 H4   H4   H 0 1 N N N 38.634 4.777  11.140 -0.911  -1.649 -1.623 H4   PI0 40 
PI0 H4A  H4A  H 0 1 N N N 39.336 5.832  9.868  -2.110  -2.632 -2.497 H4A  PI0 41 
PI0 H6   H6   H 0 1 N N N 40.947 6.386  11.333 -3.211  -0.613 -3.340 H6   PI0 42 
PI0 H6A  H6A  H 0 1 N N N 39.689 7.240  12.290 -2.125  0.417  -2.376 H6A  PI0 43 
PI0 H6B  H6B  H 0 1 N N N 40.099 5.531  12.665 -1.476  -0.538 -3.730 H6B  PI0 44 
PI0 H7   H7   H 0 1 N N N 33.587 2.614  8.128  -6.136  2.023  -1.754 H7   PI0 45 
PI0 H9   H9   H 0 1 N N N 33.328 4.319  11.431 -5.245  -0.113 -1.020 H9   PI0 46 
PI0 H9A  H9A  H 0 1 N N N 33.793 4.484  9.642  -6.095  -1.080 0.210  H9A  PI0 47 
PI0 H10  H10  H 0 1 N N N 30.644 -0.322 9.223  -10.173 2.945  -0.733 H10  PI0 48 
PI0 H16  H16  H 0 1 N N N 31.923 6.005  10.914 6.202   0.204  -2.186 H16  PI0 49 
PI0 H17  H17  H 0 1 N N N 31.570 5.527  13.315 8.544   -0.138 -1.516 H17  PI0 50 
PI0 H18  H18  H 0 1 N N N 34.304 9.053  8.964  1.384   -0.164 1.207  H18  PI0 51 
PI0 H19  H19  H 0 1 N N N 34.300 7.591  6.330  1.583   -1.822 -1.347 H19  PI0 52 
PI0 H19A H19A H 0 0 N N N 33.608 9.248  6.726  2.813   -1.796 -0.061 H19A PI0 53 
PI0 H20  H20  H 0 1 N N N 36.538 8.424  6.647  -0.109  -2.604 0.288  H20  PI0 54 
PI0 H20A H20A H 0 0 N N N 35.952 9.972  7.300  1.121   -2.578 1.574  H20A PI0 55 
PI0 H23  H23  H 0 1 N N N 28.365 8.401  13.434 7.973   2.540  1.781  H23  PI0 56 
PI0 H24  H24  H 0 1 N N N 28.765 8.926  11.033 5.632   2.865  1.099  H24  PI0 57 
PI0 H32  H32  H 0 1 N N N 29.912 8.550  9.039  4.257   1.645  -2.077 H32  PI0 58 
PI0 H32A H32A H 0 0 N N N 30.495 6.824  8.821  4.020   2.756  -0.707 H32A PI0 59 
PI0 HN17 HN17 H 0 0 N N N 35.998 6.898  8.210  -0.301  0.352  -1.122 HN17 PI0 60 
PI0 HN31 HN31 H 0 0 N N N 32.190 9.211  9.226  3.895   0.108  0.264  HN31 PI0 61 
PI0 HN1  HN1  H 0 1 N N N 30.294 5.735  16.575 11.517  0.055  0.162  HN1  PI0 62 
PI0 HN3  HN3  H 0 1 N N N 35.818 11.479 5.946  0.132   -5.074 1.339  HN3  PI0 63 
PI0 HN3A HN3A H 0 0 N N N 35.577 11.582 4.190  1.117   -6.075 0.417  HN3A PI0 64 
PI0 HN4  HN4  H 0 1 N N N 36.964 4.733  11.991 -3.203  -0.836 2.032  HN4  PI0 65 
PI0 H5   H5   H 0 1 N N N 36.817 5.442  9.511  -2.647  0.526  -0.525 H5   PI0 66 
PI0 H3   H3   H 0 1 N N N 38.004 8.886  11.014 -1.767  -2.907 0.518  H3   PI0 67 
PI0 H3A  H3A  H 0 1 N N N 38.892 8.042  9.701  -3.511  -2.849 0.867  H3A  PI0 68 
PI0 H3B  H3B  H 0 1 N N N 37.115 8.275  9.578  -2.917  -3.743 -0.553 H3B  PI0 69 
PI0 H12  H12  H 0 1 N N N 32.086 0.739  7.498  -8.149  3.409  -2.056 H12  PI0 70 
PI0 H11  H11  H 0 1 N N N 30.672 0.530  11.562 -10.185 1.092  0.890  H11  PI0 71 
PI0 H13  H13  H 0 1 N N N 32.125 2.458  12.178 -8.173  -0.295 1.189  H13  PI0 72 
PI0 HN2  HN2  H 0 1 N N N 28.282 7.819  15.116 9.747   2.222  2.204  HN2  PI0 73 
PI0 HN2A HN2A H 0 0 N N N 28.658 7.064  16.681 11.244  1.500  1.957  HN2A PI0 74 
# 
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 
PI0 C1  C4   SING N N 1  
PI0 C1  C5   SING N N 2  
PI0 C1  C3   SING N N 3  
PI0 C2  C20  SING N N 4  
PI0 C2  O2   DOUB N N 5  
PI0 C2  N3   SING N N 6  
PI0 O3  S1   DOUB N N 7  
PI0 C4  C6   SING N N 8  
PI0 C7  C8   DOUB N N 9  
PI0 C7  C12  SING N N 10 
PI0 C9  S1   SING N N 11 
PI0 C9  C8   SING N N 12 
PI0 C10 C12  DOUB N N 13 
PI0 C10 C11  SING N N 14 
PI0 C15 O1   DOUB Y N 15 
PI0 C15 N17  SING Y N 16 
PI0 C15 C5   SING N N 17 
PI0 C16 C17  DOUB N N 18 
PI0 C16 C25  SING N N 19 
PI0 C17 C22  SING N N 20 
PI0 C18 C19  SING N N 21 
PI0 C18 C28  SING Y N 22 
PI0 C18 N17  SING Y N 23 
PI0 C19 C20  SING N N 24 
PI0 C23 C24  SING N N 25 
PI0 C23 C22  DOUB N N 26 
PI0 C24 C25  DOUB N N 27 
PI0 C26 C22  SING Y N 28 
PI0 C26 N1   DOUB Y N 29 
PI0 C26 N2   SING N N 30 
PI0 C28 O30  DOUB Y N 31 
PI0 C28 N31  SING N N 32 
PI0 C32 N31  SING N N 33 
PI0 C32 C25  SING N N 34 
PI0 N4  C5   SING N N 35 
PI0 N4  S1   SING N N 36 
PI0 S1  O4   DOUB N N 37 
PI0 C8  C13  SING N N 38 
PI0 C11 C13  DOUB N N 39 
PI0 C1  H1   SING N N 40 
PI0 C4  H4   SING N N 41 
PI0 C4  H4A  SING Y N 42 
PI0 C6  H6   SING Y N 43 
PI0 C6  H6A  SING N N 44 
PI0 C6  H6B  SING Y N 45 
PI0 C7  H7   SING N N 46 
PI0 C9  H9   SING N N 47 
PI0 C9  H9A  SING N N 48 
PI0 C10 H10  SING N N 49 
PI0 C16 H16  SING N N 50 
PI0 C17 H17  SING N N 51 
PI0 C18 H18  SING N N 52 
PI0 C19 H19  SING N N 53 
PI0 C19 H19A SING N N 54 
PI0 C20 H20  SING N N 55 
PI0 C20 H20A SING N N 56 
PI0 C23 H23  SING N N 57 
PI0 C24 H24  SING N N 58 
PI0 C32 H32  SING N N 59 
PI0 C32 H32A SING N N 60 
PI0 N17 HN17 SING N N 61 
PI0 N31 HN31 SING N N 62 
PI0 N1  HN1  SING N N 63 
PI0 N3  HN3  SING N N 64 
PI0 N3  HN3A SING N N 65 
PI0 N4  HN4  SING N N 66 
PI0 C5  H5   SING N N 67 
PI0 C3  H3   SING N N 68 
PI0 C3  H3A  SING Y N 69 
PI0 C3  H3B  SING N N 70 
PI0 C12 H12  SING Y N 71 
PI0 C11 H11  SING N N 72 
PI0 C13 H13  SING N N 73 
PI0 N2  HN2  SING N N 74 
PI0 N2  HN2A SING N N 75 
# 
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 
PI0 SMILES           ACDLabs              10.04 O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCC(=O)N)C(C)CC)Cc2ccccc2 
PI0 InChI            InChI                1.02b 
InChI=1/C26H36N6O5S/c1-3-17(2)23(32-38(36,37)16-19-7-5-4-6-8-19)26(35)31-21(13-14-22(27)33)25(34)30-15-18-9-11-20(12-10-18)24(28)29/h4-12,17,21,23,32H,3,13-16H2,1-2H3,(H2,27,33)(H3,28,29)(H,30,34)(H,31,35)/t17-,21+,23-/m1/s1/f/h28,30-31H,27,29H2/b28-24- 
PI0 InChIKey         InChI                1.02b RKXCEYZSZWJMTQ-NMCRMFSBDO 
PI0 SMILES_CANONICAL CACTVS               3.341 CC[C@@H](C)[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc2ccc(cc2)C(N)=N 
PI0 SMILES           CACTVS               3.341 CC[CH](C)[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N[CH](CCC(N)=O)C(=O)NCc2ccc(cc2)C(N)=N 
PI0 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]([C@H](C)CC)NS(=O)(=O)Cc2ccccc2)\N 
PI0 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc(cc1)CNC(=O)C(CCC(=O)N)NC(=O)C(C(C)CC)NS(=O)(=O)Cc2ccccc2)N 
# 
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 
PI0 "SYSTEMATIC NAME" ACDLabs              10.04 N-(benzylsulfonyl)-D-isoleucyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide                                               
PI0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R,3R)-3-methyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]pentanediamide 
# 
