data_8T2
# 
_chem_comp.id                                    8T2 
_chem_comp.name                                  "~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H36 N4 O10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-03 
_chem_comp.pdbx_modified_date                    2018-03-16 
_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                        624.638 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8T2 
_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        5NC4 
_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 
8T2 OAI O1  O 0 1 N N N -0.957 186.995 202.268 -9.496  3.577  -1.246 OAI 8T2 1  
8T2 CBN C1  C 0 1 Y N N -0.402 186.596 201.078 -8.941  4.033  -0.094 CBN 8T2 2  
8T2 CBK C2  C 0 1 Y N N 0.992  186.705 200.953 -9.621  4.960  0.691  CBK 8T2 3  
8T2 OAF O2  O 0 1 N N N 1.690  187.199 202.022 -10.845 5.410  0.306  OAF 8T2 4  
8T2 CAO C3  C 0 1 Y N N 1.624  186.339 199.768 -9.051  5.423  1.865  CAO 8T2 5  
8T2 CAL C4  C 0 1 Y N N 0.839  185.865 198.721 -7.805  4.969  2.264  CAL 8T2 6  
8T2 CAR C5  C 0 1 Y N N -0.551 185.756 198.850 -7.120  4.052  1.498  CAR 8T2 7  
8T2 CBQ C6  C 0 1 Y N N -1.217 186.118 200.026 -7.685  3.570  0.313  CBQ 8T2 8  
8T2 CBG C7  C 0 1 N N N -2.625 185.974 200.060 -6.954  2.588  -0.511 CBG 8T2 9  
8T2 OAB O3  O 0 1 N N N -3.220 185.410 199.139 -7.448  2.171  -1.541 OAB 8T2 10 
8T2 NBC N1  N 0 1 N N N -3.280 186.532 201.095 -5.740  2.152  -0.122 NBC 8T2 11 
8T2 CAY C8  C 0 1 N N N -4.753 186.530 201.224 -5.014  1.177  -0.939 CAY 8T2 12 
8T2 CAV C9  C 0 1 N N N -5.325 187.956 201.051 -3.673  0.854  -0.278 CAV 8T2 13 
8T2 CAW C10 C 0 1 N N N -4.913 188.876 202.213 -2.916  -0.165 -1.132 CAW 8T2 14 
8T2 CB  C11 C 0 1 N N N -4.944 190.346 201.755 -1.574  -0.488 -0.471 CB  8T2 15 
8T2 CA  C12 C 0 1 N N S -4.635 191.336 202.921 -0.817  -1.507 -1.325 CA  8T2 16 
8T2 N   N2  N 0 1 N N N -3.191 191.314 203.246 -1.554  -2.773 -1.344 N   8T2 17 
8T2 CBH C13 C 0 1 N N N -2.524 192.468 203.469 -1.796  -3.429 -0.192 CBH 8T2 18 
8T2 OAC O4  O 0 1 N N N -3.113 193.539 203.626 -1.402  -2.971 0.863  OAC 8T2 19 
8T2 CBR C14 C 0 1 Y N N -1.128 192.412 203.629 -2.539  -4.704 -0.211 CBR 8T2 20 
8T2 CAS C15 C 0 1 Y N N -0.442 193.626 203.793 -2.994  -5.234 -1.422 CAS 8T2 21 
8T2 CAM C16 C 0 1 Y N N 0.947  193.635 203.952 -3.687  -6.424 -1.436 CAM 8T2 22 
8T2 CAP C17 C 0 1 Y N N 1.681  192.444 203.930 -3.937  -7.102 -0.254 CAP 8T2 23 
8T2 CBL C18 C 0 1 Y N N 1.012  191.229 203.764 -3.493  -6.591 0.953  CBL 8T2 24 
8T2 OAG O5  O 0 1 N N N 1.666  190.029 203.709 -3.742  -7.262 2.109  OAG 8T2 25 
8T2 CBO C19 C 0 1 Y N N -0.375 191.223 203.619 -2.787  -5.391 0.983  CBO 8T2 26 
8T2 OAJ O6  O 0 1 N N N -0.986 190.033 203.367 -2.346  -4.889 2.164  OAJ 8T2 27 
8T2 C   C20 C 0 1 N N N -5.620 191.049 204.080 0.553   -1.733 -0.740 C   8T2 28 
8T2 O   O7  O 0 1 N N N -6.773 190.749 203.772 0.767   -2.711 -0.055 O   8T2 29 
8T2 NBD N3  N 0 1 N N N -5.234 191.009 205.377 1.542   -0.849 -0.979 NBD 8T2 30 
8T2 CAZ C21 C 0 1 N N N -4.005 191.543 205.978 2.874   -1.068 -0.410 CAZ 8T2 31 
8T2 CAU C22 C 0 1 N N N -4.201 191.646 207.501 3.803   0.073  -0.830 CAU 8T2 32 
8T2 CAT C23 C 0 1 N N N -3.498 190.478 208.187 5.194   -0.156 -0.236 CAT 8T2 33 
8T2 CAX C24 C 0 1 N N N -1.994 190.784 208.243 6.122   0.985  -0.656 CAX 8T2 34 
8T2 NBB N4  N 0 1 N N N -1.185 189.709 207.640 7.454   0.766  -0.088 NBB 8T2 35 
8T2 CBF C25 C 0 1 N N N -1.061 188.509 208.236 8.443   1.650  -0.326 CBF 8T2 36 
8T2 OAA O8  O 0 1 N N N -1.703 188.206 209.243 8.229   2.630  -1.013 OAA 8T2 37 
8T2 CBP C26 C 0 1 Y N N -0.115 187.619 207.701 9.785   1.429  0.247  CBP 8T2 38 
8T2 CAQ C27 C 0 1 Y N N 0.573  186.756 208.566 10.034  0.303  1.037  CAQ 8T2 39 
8T2 CAK C28 C 0 1 Y N N 1.515  185.845 208.085 11.288  0.100  1.569  CAK 8T2 40 
8T2 CAN C29 C 0 1 Y N N 1.802  185.806 206.723 12.307  1.006  1.326  CAN 8T2 41 
8T2 CBJ C30 C 0 1 Y N N 1.144  186.675 205.842 12.076  2.126  0.545  CBJ 8T2 42 
8T2 OAE O9  O 0 1 N N N 1.376  186.715 204.490 13.082  3.009  0.307  OAE 8T2 43 
8T2 CBM C31 C 0 1 Y N N 0.193  187.564 206.336 10.816  2.342  -0.004 CBM 8T2 44 
8T2 OAH O10 O 0 1 N N N -0.445 188.395 205.453 10.585  3.439  -0.770 OAH 8T2 45 
8T2 H1  H1  H 0 1 N N N -0.270 187.285 202.857 -9.274  4.104  -2.025 H1  8T2 46 
8T2 H2  H2  H 0 1 N N N 1.089  187.390 202.732 -11.582 4.881  0.640  H2  8T2 47 
8T2 H3  H3  H 0 1 N N N 2.696  186.421 199.664 -9.581  6.142  2.472  H3  8T2 48 
8T2 H4  H4  H 0 1 N N N 1.310  185.576 197.793 -7.366  5.339  3.179  H4  8T2 49 
8T2 H5  H5  H 0 1 N N N -1.126 185.381 198.017 -6.148  3.702  1.814  H5  8T2 50 
8T2 H6  H6  H 0 1 N N N -2.742 186.971 201.815 -5.345  2.485  0.700  H6  8T2 51 
8T2 H7  H7  H 0 1 N N N -5.027 186.151 202.220 -5.605  0.265  -1.027 H7  8T2 52 
8T2 H8  H8  H 0 1 N N N -5.181 185.874 200.451 -4.839  1.593  -1.931 H8  8T2 53 
8T2 H9  H9  H 0 1 N N N -4.948 188.380 200.109 -3.082  1.765  -0.191 H9  8T2 54 
8T2 H10 H10 H 0 1 N N N -6.423 187.898 201.013 -3.848  0.438  0.714  H10 8T2 55 
8T2 H11 H11 H 0 1 N N N -5.612 188.740 203.051 -3.507  -1.077 -1.219 H11 8T2 56 
8T2 H12 H12 H 0 1 N N N -3.895 188.617 202.540 -2.741  0.251  -2.124 H12 8T2 57 
8T2 H13 H13 H 0 1 N N N -4.193 190.486 200.964 -0.983  0.424  -0.383 H13 8T2 58 
8T2 H14 H14 H 0 1 N N N -5.944 190.571 201.355 -1.749  -0.904 0.521  H14 8T2 59 
8T2 H15 H15 H 0 1 N N N -4.873 192.343 202.547 -0.720  -1.128 -2.342 H15 8T2 60 
8T2 H16 H16 H 0 1 N N N -2.707 190.441 203.301 -1.869  -3.138 -2.186 H16 8T2 61 
8T2 H17 H17 H 0 1 N N N -0.990 194.557 203.796 -2.802  -4.710 -2.347 H17 8T2 62 
8T2 H18 H18 H 0 1 N N N 1.461  194.574 204.094 -4.037  -6.831 -2.374 H18 8T2 63 
8T2 H19 H19 H 0 1 N N N 2.755  192.464 204.040 -4.482  -8.035 -0.275 H19 8T2 64 
8T2 H20 H20 H 0 1 N N N 2.599  190.171 203.821 -3.055  -7.897 2.351  H20 8T2 65 
8T2 H21 H21 H 0 1 N N N -0.343 189.334 203.397 -2.978  -4.302 2.602  H21 8T2 66 
8T2 H22 H22 H 0 1 N N N -5.867 190.558 206.006 1.372   -0.067 -1.526 H22 8T2 67 
8T2 H23 H23 H 0 1 N N N -3.163 190.870 205.758 2.805   -1.099 0.677  H23 8T2 68 
8T2 H24 H24 H 0 1 N N N -3.794 192.540 205.564 3.274   -2.014 -0.775 H24 8T2 69 
8T2 H25 H25 H 0 1 N N N -3.774 192.593 207.862 3.872   0.104  -1.917 H25 8T2 70 
8T2 H26 H26 H 0 1 N N N -5.275 191.615 207.735 3.403   1.020  -0.465 H26 8T2 71 
8T2 H27 H27 H 0 1 N N N -3.891 190.355 209.207 5.124   -0.186 0.851  H27 8T2 72 
8T2 H28 H28 H 0 1 N N N -3.668 189.554 207.615 5.593   -1.102 -0.601 H28 8T2 73 
8T2 H29 H29 H 0 1 N N N -1.696 190.904 209.295 6.192   1.016  -1.743 H29 8T2 74 
8T2 H30 H30 H 0 1 N N N -1.802 191.720 207.698 5.723   1.931  -0.291 H30 8T2 75 
8T2 H31 H31 H 0 1 N N N -0.719 189.875 206.771 7.625   -0.016 0.460  H31 8T2 76 
8T2 H32 H32 H 0 1 N N N 0.370  186.797 209.626 9.244   -0.407 1.230  H32 8T2 77 
8T2 H33 H33 H 0 1 N N N 2.018  185.174 208.765 11.478  -0.771 2.180  H33 8T2 78 
8T2 H34 H34 H 0 1 N N N 2.532  185.106 206.345 13.287  0.839  1.748  H34 8T2 79 
8T2 H35 H35 H 0 1 N N N 2.038  186.072 204.263 13.140  3.724  0.955  H35 8T2 80 
8T2 H36 H36 H 0 1 N N N -1.062 188.943 205.923 10.754  3.303  -1.712 H36 8T2 81 
# 
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 
8T2 CAL CAR DOUB Y N 1  
8T2 CAL CAO SING Y N 2  
8T2 CAR CBQ SING Y N 3  
8T2 OAB CBG DOUB N N 4  
8T2 CAO CBK DOUB Y N 5  
8T2 CBQ CBG SING N N 6  
8T2 CBQ CBN DOUB Y N 7  
8T2 CBG NBC SING N N 8  
8T2 CBK CBN SING Y N 9  
8T2 CBK OAF SING N N 10 
8T2 CAV CAY SING N N 11 
8T2 CAV CAW SING N N 12 
8T2 CBN OAI SING N N 13 
8T2 NBC CAY SING N N 14 
8T2 CB  CAW SING N N 15 
8T2 CB  CA  SING N N 16 
8T2 CA  N   SING N N 17 
8T2 CA  C   SING N N 18 
8T2 N   CBH SING N N 19 
8T2 OAJ CBO SING N N 20 
8T2 CBH OAC DOUB N N 21 
8T2 CBH CBR SING N N 22 
8T2 CBO CBR DOUB Y N 23 
8T2 CBO CBL SING Y N 24 
8T2 CBR CAS SING Y N 25 
8T2 OAG CBL SING N N 26 
8T2 CBL CAP DOUB Y N 27 
8T2 O   C   DOUB N N 28 
8T2 CAS CAM DOUB Y N 29 
8T2 CAP CAM SING Y N 30 
8T2 C   NBD SING N N 31 
8T2 OAE CBJ SING N N 32 
8T2 NBD CAZ SING N N 33 
8T2 OAH CBM SING N N 34 
8T2 CBJ CBM DOUB Y N 35 
8T2 CBJ CAN SING Y N 36 
8T2 CAZ CAU SING N N 37 
8T2 CBM CBP SING Y N 38 
8T2 CAN CAK DOUB Y N 39 
8T2 CAU CAT SING N N 40 
8T2 NBB CBF SING N N 41 
8T2 NBB CAX SING N N 42 
8T2 CBP CBF SING N N 43 
8T2 CBP CAQ DOUB Y N 44 
8T2 CAK CAQ SING Y N 45 
8T2 CAT CAX SING N N 46 
8T2 CBF OAA DOUB N N 47 
8T2 OAI H1  SING N N 48 
8T2 OAF H2  SING N N 49 
8T2 CAO H3  SING N N 50 
8T2 CAL H4  SING N N 51 
8T2 CAR H5  SING N N 52 
8T2 NBC H6  SING N N 53 
8T2 CAY H7  SING N N 54 
8T2 CAY H8  SING N N 55 
8T2 CAV H9  SING N N 56 
8T2 CAV H10 SING N N 57 
8T2 CAW H11 SING N N 58 
8T2 CAW H12 SING N N 59 
8T2 CB  H13 SING N N 60 
8T2 CB  H14 SING N N 61 
8T2 CA  H15 SING N N 62 
8T2 N   H16 SING N N 63 
8T2 CAS H17 SING N N 64 
8T2 CAM H18 SING N N 65 
8T2 CAP H19 SING N N 66 
8T2 OAG H20 SING N N 67 
8T2 OAJ H21 SING N N 68 
8T2 NBD H22 SING N N 69 
8T2 CAZ H23 SING N N 70 
8T2 CAZ H24 SING N N 71 
8T2 CAU H25 SING N N 72 
8T2 CAU H26 SING N N 73 
8T2 CAT H27 SING N N 74 
8T2 CAT H28 SING N N 75 
8T2 CAX H29 SING N N 76 
8T2 CAX H30 SING N N 77 
8T2 NBB H31 SING N N 78 
8T2 CAQ H32 SING N N 79 
8T2 CAK H33 SING N N 80 
8T2 CAN H34 SING N N 81 
8T2 OAE H35 SING N N 82 
8T2 OAH H36 SING N N 83 
# 
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 
8T2 InChI            InChI                1.03  
"InChI=1S/C31H36N4O10/c36-22-12-5-8-18(25(22)39)28(42)32-15-2-1-11-21(35-30(44)20-10-7-14-24(38)27(20)41)31(45)34-17-4-3-16-33-29(43)19-9-6-13-23(37)26(19)40/h5-10,12-14,21,36-41H,1-4,11,15-17H2,(H,32,42)(H,33,43)(H,34,45)(H,35,44)/t21-/m0/s1" 
8T2 InChIKey         InChI                1.03  FRTUVWLJPRMTFC-NRFANRHFSA-N 
8T2 SMILES_CANONICAL CACTVS               3.385 "Oc1cccc(C(=O)NCCCCNC(=O)[C@H](CCCCNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O" 
8T2 SMILES           CACTVS               3.385 "Oc1cccc(C(=O)NCCCCNC(=O)[CH](CCCCNC(=O)c2cccc(O)c2O)NC(=O)c3cccc(O)c3O)c1O" 
8T2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)O)O)C(=O)NCCCC[C@@H](C(=O)NCCCCNC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O" 
8T2 SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)O)O)C(=O)NCCCCC(C(=O)NCCCCNC(=O)c2cccc(c2O)O)NC(=O)c3cccc(c3O)O" 
# 
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 
8T2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(5~{S})-5-[[2,3-bis(oxidanyl)phenyl]carbonylamino]-6-[4-[[2,3-bis(oxidanyl)phenyl]carbonylamino]butylamino]-6-oxidanylidene-hexyl]-2,3-bis(oxidanyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8T2 "Create component" 2017-03-03 EBI  
8T2 "Initial release"  2018-03-21 RCSB 
# 
