data_5AU
# 
_chem_comp.id                                    5AU 
_chem_comp.name                                  Di-glutathione-PhenylArsine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H37 As N6 O12 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-08-31 
_chem_comp.pdbx_modified_date                    2016-10-21 
_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                        764.657 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5AU 
_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        5DAL 
_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 
5AU N01  N01  N  0 1 N N N 72.235 14.542 70.514 -6.879 2.486  2.409  N01  5AU 1  
5AU C02  C02  C  0 1 N N S 73.444 15.226 71.074 -5.600 3.091  2.016  C02  5AU 2  
5AU C03  C03  C  0 1 N N N 74.762 14.714 70.365 -4.829 2.118  1.122  C03  5AU 3  
5AU C04  C04  C  0 1 N N N 75.592 13.645 71.186 -4.479 0.860  1.921  C04  5AU 4  
5AU C05  C05  C  0 1 N N N 76.544 14.202 72.266 -3.620 -0.047 1.079  C05  5AU 5  
5AU O06  O06  O  0 1 N N N 77.804 14.147 72.008 -3.390 0.237  -0.077 O06  5AU 6  
5AU N07  N07  N  0 1 N N N 76.179 14.737 73.468 -3.107 -1.174 1.611  N07  5AU 7  
5AU C08  C08  C  0 1 N N R 77.080 15.306 74.461 -2.188 -2.002 0.826  C08  5AU 8  
5AU C09  C09  C  0 1 N N N 76.893 16.744 74.691 -1.344 -2.862 1.769  C09  5AU 9  
5AU S10  S10  S  0 1 N N N 77.166 17.563 73.140 -0.342 -1.786 2.832  S10  5AU 10 
5AU S12  S12  S  0 1 N N N 80.883 18.494 73.540 2.728  0.189  2.598  S12  5AU 11 
5AU C13  C13  C  0 1 N N N 81.187 17.682 71.955 3.987  0.593  1.355  C13  5AU 12 
5AU C14  C14  C  0 1 N N R 81.265 16.110 72.094 3.416  1.607  0.362  C14  5AU 13 
5AU N15  N15  N  0 1 N N N 82.395 15.614 72.902 2.241  1.034  -0.300 N15  5AU 14 
5AU C16  C16  C  0 1 N N N 82.277 14.914 74.124 1.293  1.844  -0.810 C16  5AU 15 
5AU O17  O17  O  0 1 N N N 81.172 14.652 74.663 1.411  3.048  -0.720 O17  5AU 16 
5AU C18  C18  C  0 1 N N N 83.572 14.425 74.829 0.085  1.255  -1.491 C18  5AU 17 
5AU C19  C19  C  0 1 N N N 83.393 13.892 76.243 -0.829 2.382  -1.975 C19  5AU 18 
5AU C20  C20  C  0 1 N N S 84.717 13.420 76.872 -2.056 1.784  -2.667 C20  5AU 19 
5AU N21  N21  N  0 1 N N N 84.449 12.690 78.122 -1.635 1.076  -3.883 N21  5AU 20 
5AU C22  C22  C  0 1 N N N 85.658 14.607 77.154 -3.014 2.888  -3.034 C22  5AU 21 
5AU O23  O23  O  0 1 N N N 85.658 15.123 78.301 -3.832 3.403  -2.103 O23  5AU 22 
5AU O24  O24  O  0 1 N N N 86.396 15.006 76.179 -3.045 3.309  -4.166 O24  5AU 23 
5AU C25  C25  C  0 1 N N N 81.198 15.409 70.721 4.461  1.943  -0.670 C25  5AU 24 
5AU O26  O26  O  0 1 N N N 82.335 15.435 70.116 4.246  1.724  -1.844 O26  5AU 25 
5AU N27  N27  N  0 1 N N N 80.088 14.835 70.233 5.635  2.485  -0.289 N27  5AU 26 
5AU C28  C28  C  0 1 N N N 80.049 14.222 68.928 6.651  2.811  -1.293 C28  5AU 27 
5AU C29  C29  C  0 1 N N N 79.432 12.772 68.814 7.859  3.401  -0.611 C29  5AU 28 
5AU O30  O30  O  0 1 N N N 79.004 12.454 67.664 7.870  3.535  0.590  O30  5AU 29 
5AU O31  O31  O  0 1 N N N 79.425 12.028 69.834 8.922  3.777  -1.338 O31  5AU 30 
5AU C32  C32  C  0 1 Y N N 78.458 20.347 71.740 2.309  -2.755 0.836  C32  5AU 31 
5AU C33  C33  C  0 1 Y N N 79.451 21.190 71.285 1.987  -3.322 -0.383 C33  5AU 32 
5AU C34  C34  C  0 1 Y N N 79.283 21.872 70.060 2.671  -4.438 -0.829 C34  5AU 33 
5AU C35  C35  C  0 1 Y N N 78.124 21.703 69.290 3.676  -4.987 -0.055 C35  5AU 34 
5AU C36  C36  C  0 1 Y N N 77.120 20.840 69.751 3.999  -4.419 1.163  C36  5AU 35 
5AU C37  C37  C  0 1 Y N N 77.288 20.165 70.981 3.318  -3.300 1.607  C37  5AU 36 
5AU C38  C38  C  0 1 N N N 77.323 14.604 75.814 -2.979 -2.896 -0.095 C38  5AU 37 
5AU O39  O39  O  0 1 N N N 76.265 14.258 76.429 -4.190 -2.846 -0.095 O39  5AU 38 
5AU N40  N40  N  0 1 N N N 78.583 14.453 76.245 -2.339 -3.750 -0.918 N40  5AU 39 
5AU C41  C41  C  0 1 N N N 78.894 13.844 77.489 -3.108 -4.619 -1.813 C41  5AU 40 
5AU C42  C42  C  0 1 N N N 80.048 14.596 78.168 -2.162 -5.471 -2.620 C42  5AU 41 
5AU O43  O43  O  0 1 N N N 80.729 13.931 79.011 -2.646 -6.349 -3.513 O43  5AU 42 
5AU O44  O44  O  0 1 N N N 80.272 15.794 77.839 -0.969 -5.363 -2.464 O44  5AU 43 
5AU C45  C45  C  0 1 N N N 73.246 16.783 70.938 -5.860 4.369  1.259  C45  5AU 44 
5AU O46  O46  O  0 1 N N N 74.210 17.600 71.162 -4.892 5.291  1.147  O46  5AU 45 
5AU O47  O47  O  0 1 N N N 72.089 17.202 70.611 -6.941 4.562  0.754  O47  5AU 46 
5AU AS1  AS1  AS 0 0 N N N 78.604 19.322 73.506 1.324  -1.149 1.477  AS1  5AU 47 
5AU H20  H20  H  0 1 N N N 85.216 12.746 76.160 -2.548 1.085  -1.992 H20  5AU 48 
5AU HN40 HN40 H  0 0 N N N 79.332 14.781 75.669 -1.370 -3.790 -0.917 HN40 5AU 49 
5AU HN01 HN01 H  0 0 N N N 71.416 14.881 70.976 -7.368 3.071  3.070  HN01 5AU 50 
5AU HN21 HN21 H  0 0 N N N 85.313 12.387 78.524 -2.418 0.617  -4.324 HN21 5AU 51 
5AU H41  H41  H  0 1 N N N 79.191 12.799 77.319 -3.762 -5.261 -1.223 H41  5AU 52 
5AU HN0A HN0A H  0 0 N N N 72.168 14.733 69.535 -7.453 2.296  1.602  HN0A 5AU 53 
5AU HN2A HN2A H  0 0 N N N 83.976 13.292 78.765 -1.175 1.703  -4.526 HN2A 5AU 54 
5AU H41A H41A H  0 0 N N N 78.008 13.872 78.140 -3.709 -4.007 -2.485 H41A 5AU 55 
5AU H02  H02  H  0 1 N N N 73.523 14.988 72.145 -5.012 3.310  2.907  H02  5AU 56 
5AU H03  H03  H  0 1 N N N 75.411 15.583 70.183 -5.445 1.844  0.266  H03  5AU 57 
5AU H13  H13  H  0 1 N N N 82.140 18.049 71.546 4.860  1.019  1.848  H13  5AU 58 
5AU H33  H33  H  0 1 N N N 80.353 21.328 71.863 1.201  -2.893 -0.988 H33  5AU 59 
5AU H03A H03A H  0 0 N N N 74.478 14.261 69.404 -3.912 2.593  0.773  H03A 5AU 60 
5AU H13A H13A H  0 0 N N N 80.369 17.936 71.264 4.276  -0.313 0.823  H13A 5AU 61 
5AU H04  H04  H  0 1 N N N 74.876 12.975 71.684 -3.935 1.143  2.823  H04  5AU 62 
5AU H14  H14  H  0 1 N N N 80.347 15.817 72.625 3.126  2.513  0.895  H14  5AU 63 
5AU H34  H34  H  0 1 N N N 80.061 22.535 69.710 2.418  -4.881 -1.781 H34  5AU 64 
5AU H04A H04A H  0 0 N N N 76.197 13.069 70.471 -5.395 0.339  2.198  H04A 5AU 65 
5AU HN15 HN15 H  0 0 N N N 83.318 15.787 72.558 2.147  0.071  -0.372 HN15 5AU 66 
5AU H35  H35  H  0 1 N N N 78.006 22.230 68.355 4.210  -5.859 -0.403 H35  5AU 67 
5AU H36  H36  H  0 1 N N N 76.222 20.692 69.169 4.784  -4.848 1.768  H36  5AU 68 
5AU HN07 HN07 H  0 0 N N N 75.203 14.738 73.687 -3.346 -1.437 2.513  HN07 5AU 69 
5AU HN27 HN27 H  0 0 N N N 79.260 14.832 70.793 5.806  2.659  0.650  HN27 5AU 70 
5AU H37  H37  H  0 1 N N N 76.513 19.505 71.341 3.570  -2.857 2.559  H37  5AU 71 
5AU H08  H08  H  0 1 N N N 78.066 15.250 73.977 -1.534 -1.360 0.236  H08  5AU 72 
5AU H18  H18  H  0 1 N N N 84.007 13.621 74.217 0.405  0.656  -2.343 H18  5AU 73 
5AU H28  H28  H  0 1 N N N 81.084 14.168 68.560 6.940  1.905  -1.825 H28  5AU 74 
5AU H18A H18A H  0 0 N N N 84.273 15.272 74.873 -0.458 0.624  -0.787 H18A 5AU 75 
5AU H28A H28A H  0 0 N N N 79.461 14.881 68.273 6.244  3.534  -2.000 H28A 5AU 76 
5AU H09  H09  H  0 1 N N N 75.870 16.939 75.045 -2.000 -3.474 2.387  H09  5AU 77 
5AU H19  H19  H  0 1 N N N 82.971 14.691 76.870 -1.149 2.982  -1.122 H19  5AU 78 
5AU H09A H09A H  0 0 N N N 77.615 17.103 75.439 -0.688 -3.507 1.184  H09A 5AU 79 
5AU H19A H19A H  0 0 N N N 82.695 13.042 76.213 -0.286 3.013  -2.679 H19A 5AU 80 
5AU HO23 HO23 H  0 0 N N N 86.280 15.840 78.326 -4.429 4.109  -2.386 HO23 5AU 81 
5AU HO31 HO31 H  0 0 N N N 79.047 11.186 69.610 9.674  4.150  -0.856 HO31 5AU 82 
5AU HO43 HO43 H  0 0 N N N 81.429 14.475 79.353 -2.001 -6.873 -4.007 HO43 5AU 83 
5AU HO46 HO46 H  0 0 N N N 73.904 18.492 71.043 -5.106 6.094  0.652  HO46 5AU 84 
# 
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 
5AU HN01 N01  SING N N 1  
5AU HN0A N01  SING N N 2  
5AU N01  C02  SING N N 3  
5AU C03  C02  SING N N 4  
5AU C45  C02  SING N N 5  
5AU C02  H02  SING N N 6  
5AU H03A C03  SING N N 7  
5AU H03  C03  SING N N 8  
5AU C03  C04  SING N N 9  
5AU H04  C04  SING N N 10 
5AU C04  H04A SING N N 11 
5AU C04  C05  SING N N 12 
5AU O06  C05  DOUB N N 13 
5AU C05  N07  SING N N 14 
5AU N07  HN07 SING N N 15 
5AU N07  C08  SING N N 16 
5AU H08  C08  SING N N 17 
5AU C08  C09  SING N N 18 
5AU C08  C38  SING N N 19 
5AU S10  C09  SING N N 20 
5AU C09  H09  SING N N 21 
5AU C09  H09A SING N N 22 
5AU S10  AS1  SING N N 23 
5AU C13  S12  SING N N 24 
5AU AS1  S12  SING N N 25 
5AU H13A C13  SING N N 26 
5AU H13  C13  SING N N 27 
5AU C13  C14  SING N N 28 
5AU C25  C14  SING N N 29 
5AU C14  H14  SING N N 30 
5AU C14  N15  SING N N 31 
5AU HN15 N15  SING N N 32 
5AU N15  C16  SING N N 33 
5AU C16  O17  DOUB N N 34 
5AU C16  C18  SING N N 35 
5AU H18  C18  SING N N 36 
5AU H18A C18  SING N N 37 
5AU C18  C19  SING N N 38 
5AU H19  C19  SING N N 39 
5AU C19  C20  SING N N 40 
5AU C19  H19A SING N N 41 
5AU H20  C20  SING N N 42 
5AU C20  C22  SING N N 43 
5AU C20  N21  SING N N 44 
5AU N21  HN21 SING N N 45 
5AU N21  HN2A SING N N 46 
5AU O24  C22  DOUB N N 47 
5AU C22  O23  SING N N 48 
5AU O23  HO23 SING N N 49 
5AU O26  C25  DOUB N N 50 
5AU N27  C25  SING N N 51 
5AU C28  N27  SING N N 52 
5AU N27  HN27 SING N N 53 
5AU H28A C28  SING N N 54 
5AU H28  C28  SING N N 55 
5AU C29  C28  SING N N 56 
5AU O30  C29  DOUB N N 57 
5AU C29  O31  SING N N 58 
5AU O31  HO31 SING N N 59 
5AU C37  C32  DOUB Y N 60 
5AU C33  C32  SING Y N 61 
5AU C32  AS1  SING N N 62 
5AU C34  C33  DOUB Y N 63 
5AU C33  H33  SING N N 64 
5AU C35  C34  SING Y N 65 
5AU H34  C34  SING N N 66 
5AU H35  C35  SING N N 67 
5AU C35  C36  DOUB Y N 68 
5AU H36  C36  SING N N 69 
5AU C36  C37  SING Y N 70 
5AU C37  H37  SING N N 71 
5AU C38  N40  SING N N 72 
5AU C38  O39  DOUB N N 73 
5AU HN40 N40  SING N N 74 
5AU N40  C41  SING N N 75 
5AU H41A C41  SING N N 76 
5AU C41  C42  SING N N 77 
5AU C41  H41  SING N N 78 
5AU O44  C42  DOUB N N 79 
5AU C42  O43  SING N N 80 
5AU O43  HO43 SING N N 81 
5AU O47  C45  DOUB N N 82 
5AU C45  O46  SING N N 83 
5AU O46  HO46 SING N N 84 
# 
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 
5AU SMILES           ACDLabs              12.01 "NC(CCC(NC(CS[As](SCC(NC(=O)CCC(C(O)=O)N)C(=O)NCC(O)=O)c1ccccc1)C(NCC(O)=O)=O)=O)C(O)=O" 
5AU InChI            InChI                1.03  
;InChI=1S/C26H37AsN6O12S2/c28-15(25(42)43)6-8-19(34)32-17(23(40)30-10-21(36)37)12-46-27(14-4-2-1-3-5-14)47-13-18(24(41)31-11-22(38)39)33-20(35)9-7-16(29)26(44)45/h1-5,15-18H,6-13,28-29H2,(H,30,40)(H,31,41)(H,32,34)(H,33,35)(H,36,37)(H,38,39)(H,42,43)(H,44,45)/t15-,16-,17-,18-/m0/s1
;
5AU InChIKey         InChI                1.03  PIQQHKNUDQAGPN-XSLAGTTESA-N 
5AU SMILES_CANONICAL CACTVS               3.385 "N[C@@H](CCC(=O)N[C@@H](CS[As@@](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O" 
5AU SMILES           CACTVS               3.385 "N[CH](CCC(=O)N[CH](CS[As](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O" 
5AU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[As](SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N" 
5AU SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)[As](SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=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 
5AU "SYSTEMATIC NAME" ACDLabs              12.01 "(2S,7R,13R,18S)-2,18-diamino-7,13-bis[(carboxymethyl)carbamoyl]-5,15-dioxo-10-phenyl-9,11-dithia-6,14-diaza-10-arsanonadecane-1,19-dioic acid (non-preferred name)" 
5AU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 
;(2S)-2-azanyl-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-phenyl-arsanyl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5AU "Create component" 2015-08-31 RCSB 
5AU "Initial release"  2016-10-26 RCSB 
# 
