data_567
# 
_chem_comp.id                                    567 
_chem_comp.name                                  "2-[[(2R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]sulfamoyl]ethanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H31 N7 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-12-18 
_chem_comp.pdbx_modified_date                    2009-01-16 
_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                        585.632 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     567 
_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        2ZWL 
_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 
567 C4   C4   C 0 1 Y N N 40.239 5.718  12.078 4.682   -1.412 1.712  C4   567 1  
567 C14  C14  C 0 1 N N N 35.873 7.021  10.051 0.942   -0.361 -0.955 C14  567 2  
567 C5   C5   C 0 1 N N R 37.171 6.192  10.381 2.397   -0.341 -0.563 C5   567 3  
567 C6   C6   C 0 1 Y N N 40.627 4.846  14.378 4.713   -0.856 4.036  C6   567 4  
567 C11  C11  C 0 1 Y N N 39.817 5.521  13.406 4.006   -1.091 2.891  C11  567 5  
567 C7   C7   C 0 1 Y N N 42.331 4.560  12.625 6.786   -1.249 2.886  C7   567 6  
567 C8   C8   C 0 1 N N N 33.721 2.520  10.336 5.155   3.450  -0.391 C8   567 7  
567 C13  C13  C 0 1 Y N N 40.585 6.212  9.888  5.367   -1.950 -0.371 C13  567 8  
567 N1   N1   N 0 1 N N N 30.857 5.861  15.820 -10.738 -0.240 0.485  N1   567 9  
567 N2   N2   N 0 1 N N N 29.433 7.615  15.770 -10.468 1.856  -0.475 N2   567 10 
567 N3   N3   N 0 1 N N N 35.851 11.064 4.801  -1.030  -4.537 -3.056 N3   567 11 
567 O1   O1   O 0 1 N N N 35.030 7.274  10.906 0.631   -0.382 -2.127 O1   567 12 
567 N5   N5   N 0 1 N N N 35.755 7.412  8.778  -0.012  -0.355 -0.004 N5   567 13 
567 C15  C15  C 0 1 N N S 34.583 8.190  8.382  -1.426  -0.374 -0.385 C15  567 14 
567 C18  C18  C 0 1 N N N 34.631 8.529  6.895  -1.873  -1.819 -0.617 C18  567 15 
567 C19  C19  C 0 1 N N N 35.845 9.376  6.522  -1.122  -2.398 -1.817 C19  567 16 
567 C20  C20  C 0 1 N N N 33.296 7.419  8.715  -2.252  0.236  0.718  C20  567 17 
567 O5   O5   O 0 1 N N N 33.219 6.200  8.578  -1.713  0.647  1.724  O5   567 18 
567 N6   N6   N 0 1 N N N 32.293 8.206  9.171  -3.591  0.326  0.587  N6   567 19 
567 C21  C21  C 0 1 N N N 31.028 7.571  9.430  -4.394  0.919  1.660  C21  567 20 
567 C16  C16  C 0 1 Y N N 31.561 6.344  11.579 -6.394  1.976  0.591  C16  567 21 
567 C17  C17  C 0 1 Y N N 31.365 6.163  12.955 -7.726  1.964  0.229  C17  567 22 
567 C22  C22  C 0 1 Y N N 30.416 6.941  13.646 -8.523  0.865  0.551  C22  567 23 
567 C23  C23  C 0 1 Y N N 29.621 7.867  12.916 -7.968  -0.214 1.238  C23  567 24 
567 C24  C24  C 0 1 Y N N 29.820 8.053  11.556 -6.636  -0.190 1.594  C24  567 25 
567 C25  C25  C 0 1 Y N N 30.798 7.306  10.882 -5.849  0.899  1.267  C25  567 26 
567 C26  C26  C 0 1 N N N 30.241 6.805  15.109 -9.953  0.846  0.166  C26  567 27 
567 C2   C2   C 0 1 N N N 35.718 9.758  5.051  -1.562  -3.821 -2.045 C2   567 28 
567 O2   O2   O 0 1 N N N 35.473 8.916  4.192  -2.393  -4.323 -1.319 O2   567 29 
567 C1   C1   C 0 1 N N N 38.333 7.104  10.843 2.838   -1.752 -0.166 C1   567 30 
567 N4   N4   N 0 1 N N N 36.894 5.189  11.391 3.203   0.121  -1.696 N4   567 31 
567 S1   S1   S 0 1 N N N 36.148 3.708  10.947 3.622   1.719  -1.817 S1   567 32 
567 O4   O4   O 0 1 N N N 36.273 2.919  12.112 4.361   1.796  -3.028 O4   567 33 
567 O3   O3   O 0 1 N N N 36.874 3.315  9.787  2.393   2.416  -1.663 O3   567 34 
567 C9   C9   C 0 1 N N N 34.411 3.917  10.599 4.703   2.013  -0.391 C9   567 35 
567 O7   O7   O 0 1 N N N 32.719 2.228  10.988 5.968   3.898  0.579  O7   567 36 
567 O6   O6   O 0 1 N N N 34.205 1.773  9.486  4.786   4.200  -1.263 O6   567 37 
567 C10  C10  C 0 1 Y N N 41.910 4.359  13.982 6.099   -0.933 4.037  C10  567 38 
567 C3   C3   C 0 1 Y N N 41.530 5.218  11.673 6.086   -1.492 1.708  C3   567 39 
567 N7   N7   N 0 1 Y N N 41.683 5.545  10.332 6.471   -1.820 0.427  N7   567 40 
567 C12  C12  C 0 1 Y N N 39.655 6.359  10.924 4.256   -1.711 0.343  C12  567 41 
567 H5   H5   H 0 1 N N N 37.483 5.691  9.453  2.537   0.334  0.282  H5   567 42 
567 H6   H6   H 0 1 N N N 40.274 4.709  15.389 4.189   -0.607 4.947  H6   567 43 
567 H11  H11  H 0 1 N N N 38.847 5.892  13.704 2.928   -1.028 2.897  H11  567 44 
567 H7   H7   H 0 1 N N N 43.300 4.192  12.322 7.865   -1.306 2.897  H7   567 45 
567 H13  H13  H 0 1 N N N 40.449 6.576  8.880  5.388   -2.203 -1.421 H13  567 46 
567 HN1  HN1  H 0 1 N N N 31.428 5.314  15.208 -10.354 -0.992 0.962  HN1  567 47 
567 HN1A HN1A H 0 0 N N N 30.764 5.723  16.806 -11.674 -0.253 0.233  HN1A 567 48 
567 HN2  HN2  H 0 1 N N N 29.448 7.369  16.739 -11.405 1.844  -0.728 HN2  567 49 
567 HN3  HN3  H 0 1 N N N 36.050 11.601 5.621  -0.365  -4.136 -3.637 HN3  567 50 
567 HN3A HN3A H 0 0 N N N 35.761 11.463 3.889  -1.313  -5.453 -3.203 HN3A 567 51 
567 HN5  HN5  H 0 1 N N N 36.458 7.176  8.107  0.237   -0.338 0.934  HN5  567 52 
567 H15  H15  H 0 1 N N N 34.588 9.133  8.948  -1.564  0.200  -1.301 H15  567 53 
567 H18  H18  H 0 1 N N N 33.722 9.093  6.638  -1.654  -2.413 0.270  H18  567 54 
567 H18A H18A H 0 0 N N N 34.701 7.582  6.339  -2.945  -1.841 -0.813 H18A 567 55 
567 H19  H19  H 0 1 N N N 36.768 8.800  6.682  -1.341  -1.804 -2.704 H19  567 56 
567 H19A H19A H 0 0 N N N 35.888 10.279 7.149  -0.050  -2.376 -1.621 H19A 567 57 
567 HN6  HN6  H 0 1 N N N 32.426 9.186  9.321  -4.022  -0.002 -0.217 HN6  567 58 
567 H21  H21  H 0 1 N N N 30.228 8.233  9.068  -4.257  0.345  2.576  H21  567 59 
567 H21A H21A H 0 0 N N N 31.031 6.601  8.912  -4.076  1.949  1.825  H21A 567 60 
567 H16  H16  H 0 1 N N N 32.294 5.749  11.053 -5.776  2.826  0.343  H16  567 61 
567 H17  H17  H 0 1 N N N 31.944 5.424  13.488 -8.150  2.803  -0.302 H17  567 62 
567 H23  H23  H 0 1 N N N 28.854 8.431  13.426 -8.581  -1.067 1.490  H23  567 63 
567 H24  H24  H 0 1 N N N 29.222 8.773  11.016 -6.205  -1.026 2.126  H24  567 64 
567 H1   H1   H 0 1 N N N 38.439 7.927  10.121 2.181   -2.130 0.618  H1   567 65 
567 H1A  H1A  H 0 1 N N N 38.092 7.474  11.850 2.782   -2.407 -1.035 H1A  567 66 
567 HN4  HN4  H 0 1 N N N 37.778 4.946  11.790 3.490   -0.508 -2.375 HN4  567 67 
567 H9   H9   H 0 1 N N N 34.297 4.548  9.705  5.572   1.358  -0.453 H9   567 68 
567 H9A  H9A  H 0 1 N N N 33.931 4.391  11.468 4.156   1.804  0.529  H9A  567 69 
567 HO7  HO7  H 0 1 N N N 32.409 1.369  10.726 6.232   4.827  0.537  HO7  567 70 
567 H10  H10  H 0 1 N N N 42.549 3.851  14.689 6.644   -0.743 4.950  H10  567 71 
567 HN7  HN7  H 0 1 N N N 42.483 5.323  9.775  7.387   -1.946 0.136  HN7  567 72 
# 
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 
567 O2  C2   DOUB Y N 1  
567 N3  C2   SING N N 2  
567 C2  C19  SING N N 3  
567 C19 C18  SING N N 4  
567 C18 C15  SING N N 5  
567 C15 C20  SING N N 6  
567 C15 N5   SING N N 7  
567 O5  C20  DOUB Y N 8  
567 C20 N6   SING N N 9  
567 N5  C14  SING Y N 10 
567 N6  C21  SING N N 11 
567 C21 C25  SING N N 12 
567 O6  C8   DOUB N N 13 
567 O3  S1   DOUB Y N 14 
567 C13 N7   SING Y N 15 
567 C13 C12  DOUB N N 16 
567 C14 C5   SING N N 17 
567 C14 O1   DOUB N N 18 
567 N7  C3   SING N N 19 
567 C8  C9   SING N N 20 
567 C8  O7   SING N N 21 
567 C5  C1   SING N N 22 
567 C5  N4   SING N N 23 
567 C9  S1   SING N N 24 
567 C1  C12  SING N N 25 
567 C25 C24  DOUB N N 26 
567 C25 C16  SING N N 27 
567 C12 C4   SING N N 28 
567 S1  N4   SING N N 29 
567 S1  O4   DOUB N N 30 
567 C24 C23  SING N N 31 
567 C16 C17  DOUB N N 32 
567 C3  C4   DOUB N N 33 
567 C3  C7   SING N N 34 
567 C4  C11  SING N N 35 
567 C7  C10  DOUB N N 36 
567 C23 C22  DOUB N N 37 
567 C17 C22  SING N N 38 
567 C11 C6   DOUB N N 39 
567 C22 C26  SING N N 40 
567 C10 C6   SING Y N 41 
567 C26 N2   DOUB N N 42 
567 C26 N1   SING Y N 43 
567 C5  H5   SING N N 44 
567 C6  H6   SING N N 45 
567 C11 H11  SING Y N 46 
567 C7  H7   SING N N 47 
567 C13 H13  SING Y N 48 
567 N1  HN1  SING N N 49 
567 N1  HN1A SING Y N 50 
567 N2  HN2  SING Y N 51 
567 N3  HN3  SING N N 52 
567 N3  HN3A SING N N 53 
567 N5  HN5  SING N N 54 
567 C15 H15  SING N N 55 
567 C18 H18  SING N N 56 
567 C18 H18A SING N N 57 
567 C19 H19  SING N N 58 
567 C19 H19A SING N N 59 
567 N6  HN6  SING N N 60 
567 C21 H21  SING N N 61 
567 C21 H21A SING N N 62 
567 C16 H16  SING N N 63 
567 C17 H17  SING N N 64 
567 C23 H23  SING N N 65 
567 C24 H24  SING N N 66 
567 C1  H1   SING N N 67 
567 C1  H1A  SING Y N 68 
567 N4  HN4  SING N N 69 
567 C9  H9   SING Y N 70 
567 C9  H9A  SING Y N 71 
567 O7  HO7  SING Y N 72 
567 C10 H10  SING N N 73 
567 N7  HN7  SING Y N 74 
# 
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 
567 SMILES           ACDLabs              10.04 O=C(NCc1ccc(C(=[N@H])N)cc1)C(NC(=O)C(NS(=O)(=O)CC(=O)O)Cc3c2ccccc2nc3)CCC(=O)N 
567 InChI            InChI                1.02b 
;InChI=1/C26H31N7O7S/c27-22(34)10-9-20(25(37)31-12-15-5-7-16(8-6-15)24(28)29)32-26(38)21(33-41(39,40)14-23(35)36)11-17-13-30-19-4-2-1-3-18(17)19/h1-8,13,20-21,30,33H,9-12,14H2,(H2,27,34)(H3,28,29)(H,31,37)(H,32,38)(H,35,36)/t20-,21+/m0/s1/f/h28,31-32,35H,27,29H2/b28-24-
;
567 InChIKey         InChI                1.02b NLKRKTGGXZDTOO-JVGAVGLADY 
567 SMILES_CANONICAL CACTVS               3.341 NC(=O)CC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)CC(O)=O)C(=O)NCc3ccc(cc3)C(N)=N 
567 SMILES           CACTVS               3.341 NC(=O)CC[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O)CC(O)=O)C(=O)NCc3ccc(cc3)C(N)=N 
567 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](Cc2c[nH]c3c2cccc3)NS(=O)(=O)CC(=O)O)\N 
567 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(c1ccc(cc1)CNC(=O)C(CCC(=O)N)NC(=O)C(Cc2c[nH]c3c2cccc3)NS(=O)(=O)CC(=O)O)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 
567 "SYSTEMATIC NAME" ACDLabs              10.04 N-[(carboxymethyl)sulfonyl]-D-tryptophyl-N~1~-(4-carbamimidoylbenzyl)-L-glutamamide                                                                         
567 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(2R)-1-[[(2S)-5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxo-pentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]sulfamoyl]ethanoic acid" 
# 
