data_XV6
# 
_chem_comp.id                                    XV6 
_chem_comp.name                                  
;[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-DIYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE]
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C41 H38 N6 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         XV638 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-10-04 
_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                         638 
_chem_comp.formula_weight                        758.908 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XV6 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1BV7 
_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 
XV6 O1   O1   O 0 1 N N N -8.243  14.227 27.865 -1.981 -2.159 0.778  O1   XV6 1  
XV6 O4   O4   O 0 1 N N N -11.697 18.691 28.877 -1.292 2.402  -2.047 O4   XV6 2  
XV6 O5   O5   O 0 1 N N N -10.104 19.492 26.750 0.840  0.181  -2.280 O5   XV6 3  
XV6 N2   N2   N 0 1 N N N -9.653  15.574 28.900 -2.759 -0.434 -0.274 N2   XV6 4  
XV6 N7   N7   N 0 1 N N N -8.686  16.093 26.792 -0.993 -1.778 -1.130 N7   XV6 5  
XV6 C1   C1   C 0 1 N N N -8.859  15.282 27.852 -1.916 -1.452 -0.209 C1   XV6 6  
XV6 C2   C2   C 0 1 N N N -9.421  14.815 30.135 -3.803 -0.343 0.748  C2   XV6 7  
XV6 C3   C3   C 0 1 N N R -10.812 16.472 28.862 -2.717 0.603  -1.298 C3   XV6 8  
XV6 C4   C4   C 0 1 N N S -10.549 17.940 28.543 -1.273 1.061  -1.552 C4   XV6 9  
XV6 C5   C5   C 0 1 N N S -10.194 18.136 27.084 -0.561 0.172  -2.559 C5   XV6 10 
XV6 C6   C6   C 0 1 N N R -8.813  17.577 26.823 -1.069 -1.258 -2.496 C6   XV6 11 
XV6 C7   C7   C 0 1 N N N -8.103  15.468 25.598 0.107  -2.670 -0.760 C7   XV6 12 
XV6 C31  C31  C 0 1 N N N -11.911 15.732 28.064 -3.297 0.050  -2.602 C31  XV6 13 
XV6 C32  C32  C 0 1 Y N N -12.443 14.530 28.838 -4.516 0.847  -2.987 C32  XV6 14 
XV6 C33  C33  C 0 1 Y N N -12.072 13.214 28.461 -4.386 1.965  -3.790 C33  XV6 15 
XV6 C34  C34  C 0 1 Y N N -12.516 12.109 29.213 -5.504 2.696  -4.144 C34  XV6 16 
XV6 C35  C35  C 0 1 Y N N -13.341 12.317 30.334 -6.753 2.309  -3.695 C35  XV6 17 
XV6 C36  C36  C 0 1 Y N N -13.730 13.624 30.714 -6.884 1.191  -2.892 C36  XV6 18 
XV6 C37  C37  C 0 1 Y N N -13.280 14.733 29.969 -5.765 0.457  -2.542 C37  XV6 19 
XV6 C61  C61  C 0 1 N N N -7.691  18.232 27.694 -0.215 -2.136 -3.413 C61  XV6 20 
XV6 C62  C62  C 0 1 Y N N -6.256  17.980 27.239 -0.417 -1.712 -4.845 C62  XV6 21 
XV6 C63  C63  C 0 1 Y N N -5.458  17.040 27.917 0.462  -0.824 -5.434 C63  XV6 22 
XV6 C64  C64  C 0 1 Y N N -4.151  16.763 27.477 0.277  -0.435 -6.747 C64  XV6 23 
XV6 C65  C65  C 0 1 Y N N -3.646  17.429 26.349 -0.788 -0.935 -7.472 C65  XV6 24 
XV6 C66  C66  C 0 1 Y N N -4.435  18.370 25.667 -1.667 -1.825 -6.884 C66  XV6 25 
XV6 C67  C67  C 0 1 Y N N -5.740  18.658 26.111 -1.479 -2.217 -5.572 C67  XV6 26 
XV6 C20  C20  C 0 1 Y N N -9.328  15.597 31.419 -3.292 0.461  1.916  C20  XV6 27 
XV6 C21  C21  C 0 1 Y N N -9.995  15.108 32.550 -2.653 -0.172 2.961  C21  XV6 28 
XV6 C22  C22  C 0 1 Y N N -9.898  15.797 33.778 -2.175 0.575  4.039  C22  XV6 29 
XV6 C23  C23  C 0 1 Y N N -9.124  16.969 33.879 -2.359 1.958  4.057  C23  XV6 30 
XV6 C24  C24  C 0 1 Y N N -8.451  17.457 32.747 -3.006 2.579  3.008  C24  XV6 31 
XV6 C25  C25  C 0 1 Y N N -8.561  16.781 31.519 -3.471 1.833  1.940  C25  XV6 32 
XV6 C26  C26  C 0 1 N N N -10.652 15.313 34.970 -1.483 -0.096 5.159  C26  XV6 33 
XV6 O26  O26  O 0 1 N N N -10.969 16.014 35.920 -1.324 -1.301 5.141  O26  XV6 34 
XV6 N26  N26  N 0 1 N N N -10.916 14.001 34.901 -1.027 0.627  6.200  N26  XV6 35 
XV6 N27  N27  N 0 1 Y N N -11.546 11.870 36.035 -0.116 -1.285 7.417  N27  XV6 36 
XV6 C27  C27  C 0 1 Y N N -11.519 13.215 35.980 -0.376 -0.003 7.253  C27  XV6 37 
XV6 C28  C28  C 0 1 Y N N -12.245 11.403 37.121 0.521  -1.722 8.485  C28  XV6 38 
XV6 S29  S29  S 0 1 Y N N -12.350 13.874 37.285 0.296  0.693  8.694  S29  XV6 39 
XV6 C29  C29  C 0 1 Y N N -12.790 12.393 37.965 0.898  -0.821 9.425  C29  XV6 40 
XV6 C70  C70  C 0 1 Y N N -8.789  15.754 24.302 1.208  -1.869 -0.115 C70  XV6 41 
XV6 C71  C71  C 0 1 Y N N -7.995  16.106 23.216 2.286  -1.450 -0.867 C71  XV6 42 
XV6 C72  C72  C 0 1 Y N N -8.602  16.455 21.990 3.302  -0.703 -0.268 C72  XV6 43 
XV6 C73  C73  C 0 1 Y N N -10.014 16.437 21.847 3.225  -0.395 1.090  C73  XV6 44 
XV6 C74  C74  C 0 1 Y N N -10.815 16.059 22.941 2.145  -0.825 1.832  C74  XV6 45 
XV6 C75  C75  C 0 1 Y N N -10.200 15.714 24.162 1.138  -1.560 1.231  C75  XV6 46 
XV6 C76  C76  C 0 1 N N N -7.744  16.852 20.840 4.457  -0.245 -1.069 C76  XV6 47 
XV6 O76  O76  O 0 1 N N N -8.112  17.614 19.966 4.521  -0.514 -2.253 O76  XV6 48 
XV6 N76  N76  N 0 1 N N N -6.518  16.318 20.849 5.438  0.472  -0.487 N76  XV6 49 
XV6 N77  N77  N 0 1 Y N N -4.333  16.073 19.691 6.773  0.708  -2.520 N77  XV6 50 
XV6 C77  C77  C 0 1 Y N N -5.561  16.602 19.785 6.523  0.902  -1.240 C77  XV6 51 
XV6 C78  C78  C 0 1 Y N N -3.695  16.454 18.539 7.860  1.195  -3.086 C78  XV6 52 
XV6 S79  S79  S 0 1 Y N N -5.900  17.578 18.448 7.903  1.829  -0.735 S79  XV6 53 
XV6 C79  C79  C 0 1 Y N N -4.420  17.314 17.689 8.730  1.896  -2.317 C79  XV6 54 
XV6 HO41 1HO4 H 0 0 N N N -11.533 19.605 28.678 -0.371 2.665  -2.176 HO41 XV6 55 
XV6 HO51 1HO5 H 0 0 N N N -9.881  19.615 25.834 1.135  1.099  -2.359 HO51 XV6 56 
XV6 H21  1H2  H 0 1 N N N -10.203 14.027 30.237 -4.682 0.144  0.328  H21  XV6 57 
XV6 H22  2H2  H 0 1 N N N -8.507  14.187 30.017 -4.070 -1.344 1.086  H22  XV6 58 
XV6 H31  1H3  H 0 1 N N N -11.184 16.661 29.895 -3.315 1.454  -0.972 H31  XV6 59 
XV6 H41  1H4  H 0 1 N N N -9.677  18.289 29.143 -0.725 1.040  -0.610 H41  XV6 60 
XV6 H51  1H5  H 0 1 N N N -10.991 17.631 26.490 -0.727 0.565  -3.562 H51  XV6 61 
XV6 H61  1H6  H 0 1 N N N -8.648  17.887 25.764 -2.104 -1.286 -2.834 H61  XV6 62 
XV6 H71  1H7  H 0 1 N N N -7.023  15.736 25.520 -0.253 -3.422 -0.059 H71  XV6 63 
XV6 H72  2H7  H 0 1 N N N -8.026  14.365 25.748 0.492  -3.162 -1.654 H72  XV6 64 
XV6 H311 1H31 H 0 0 N N N -12.733 16.422 27.763 -2.550 0.123  -3.392 H311 XV6 65 
XV6 H312 2H31 H 0 0 N N N -11.553 15.439 27.049 -3.575 -0.994 -2.461 H312 XV6 66 
XV6 H331 1H33 H 0 0 N N N -11.433 13.048 27.576 -3.410 2.267  -4.141 H331 XV6 67 
XV6 H341 1H34 H 0 0 N N N -12.219 11.086 28.925 -5.402 3.569  -4.770 H341 XV6 68 
XV6 H351 1H35 H 0 0 N N N -13.685 11.448 30.919 -7.627 2.881  -3.970 H351 XV6 69 
XV6 H361 1H36 H 0 0 N N N -14.382 13.778 31.589 -7.859 0.889  -2.541 H361 XV6 70 
XV6 H371 1H37 H 0 0 N N N -13.580 15.751 30.268 -5.867 -0.416 -1.916 H371 XV6 71 
XV6 H611 1H61 H 0 0 N N N -7.872  19.328 27.782 0.835  -2.026 -3.146 H611 XV6 72 
XV6 H612 2H61 H 0 0 N N N -7.809  17.922 28.758 -0.512 -3.179 -3.297 H612 XV6 73 
XV6 H631 1H63 H 0 0 N N N -5.860  16.516 28.800 1.294  -0.433 -4.867 H631 XV6 74 
XV6 H641 1H64 H 0 0 N N N -3.526  16.028 28.012 0.964  0.259  -7.207 H641 XV6 75 
XV6 H651 1H65 H 0 0 N N N -2.623  17.211 25.996 -0.933 -0.631 -8.498 H651 XV6 76 
XV6 H661 1H66 H 0 0 N N N -4.028  18.884 24.780 -2.500 -2.216 -7.450 H661 XV6 77 
XV6 H671 1H67 H 0 0 N N N -6.351  19.407 25.580 -2.166 -2.912 -5.112 H671 XV6 78 
XV6 H211 1H21 H 0 0 N N N -10.593 14.184 32.474 -2.514 -1.243 2.941  H211 XV6 79 
XV6 H231 1H23 H 0 0 N N N -9.045  17.502 34.841 -1.995 2.542  4.890  H231 XV6 80 
XV6 H241 1H24 H 0 0 N N N -7.836  18.370 32.822 -3.148 3.649  3.020  H241 XV6 81 
XV6 H251 1H25 H 0 0 N N N -8.043  17.181 30.630 -3.976 2.324  1.121  H251 XV6 82 
XV6 HN26 HN26 H 0 0 N N N -10.651 13.590 34.005 -1.153 1.589  6.215  HN26 XV6 83 
XV6 H281 1H28 H 0 0 N N N -12.359 10.320 37.300 0.735  -2.773 8.610  H281 XV6 84 
XV6 H291 1H29 H 0 0 N N N -13.367 12.104 38.859 1.419  -0.976 10.359 H291 XV6 85 
XV6 H711 1H71 H 0 0 N N N -6.897  16.108 23.325 2.339  -1.692 -1.918 H711 XV6 86 
XV6 H731 1H73 H 0 0 N N N -10.486 16.715 20.890 4.010  0.179  1.560  H731 XV6 87 
XV6 H741 1H74 H 0 0 N N N -11.913 16.033 22.842 2.084  -0.587 2.884  H741 XV6 88 
XV6 H751 1H75 H 0 0 N N N -10.828 15.409 25.015 0.294  -1.894 1.816  H751 XV6 89 
XV6 HN76 HN76 H 0 0 N N N -6.318  15.711 21.644 5.387  0.687  0.456  HN76 XV6 90 
XV6 H781 1H78 H 0 0 N N N -2.676  16.096 18.313 8.056  1.035  -4.136 H781 XV6 91 
XV6 H791 1H79 H 0 0 N N N -3.975  17.664 16.742 9.664  2.365  -2.587 H791 XV6 92 
# 
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 
XV6 O1  C1   DOUB N N 1  
XV6 O4  C4   SING N N 2  
XV6 O4  HO41 SING N N 3  
XV6 O5  C5   SING N N 4  
XV6 O5  HO51 SING N N 5  
XV6 N2  C1   SING N N 6  
XV6 N2  C2   SING N N 7  
XV6 N2  C3   SING N N 8  
XV6 N7  C1   SING N N 9  
XV6 N7  C6   SING N N 10 
XV6 N7  C7   SING N N 11 
XV6 C2  C20  SING N N 12 
XV6 C2  H21  SING N N 13 
XV6 C2  H22  SING N N 14 
XV6 C3  C4   SING N N 15 
XV6 C3  C31  SING N N 16 
XV6 C3  H31  SING N N 17 
XV6 C4  C5   SING N N 18 
XV6 C4  H41  SING N N 19 
XV6 C5  C6   SING N N 20 
XV6 C5  H51  SING N N 21 
XV6 C6  C61  SING N N 22 
XV6 C6  H61  SING N N 23 
XV6 C7  C70  SING N N 24 
XV6 C7  H71  SING N N 25 
XV6 C7  H72  SING N N 26 
XV6 C31 C32  SING N N 27 
XV6 C31 H311 SING N N 28 
XV6 C31 H312 SING N N 29 
XV6 C32 C33  DOUB Y N 30 
XV6 C32 C37  SING Y N 31 
XV6 C33 C34  SING Y N 32 
XV6 C33 H331 SING N N 33 
XV6 C34 C35  DOUB Y N 34 
XV6 C34 H341 SING N N 35 
XV6 C35 C36  SING Y N 36 
XV6 C35 H351 SING N N 37 
XV6 C36 C37  DOUB Y N 38 
XV6 C36 H361 SING N N 39 
XV6 C37 H371 SING N N 40 
XV6 C61 C62  SING N N 41 
XV6 C61 H611 SING N N 42 
XV6 C61 H612 SING N N 43 
XV6 C62 C63  DOUB Y N 44 
XV6 C62 C67  SING Y N 45 
XV6 C63 C64  SING Y N 46 
XV6 C63 H631 SING N N 47 
XV6 C64 C65  DOUB Y N 48 
XV6 C64 H641 SING N N 49 
XV6 C65 C66  SING Y N 50 
XV6 C65 H651 SING N N 51 
XV6 C66 C67  DOUB Y N 52 
XV6 C66 H661 SING N N 53 
XV6 C67 H671 SING N N 54 
XV6 C20 C21  DOUB Y N 55 
XV6 C20 C25  SING Y N 56 
XV6 C21 C22  SING Y N 57 
XV6 C21 H211 SING N N 58 
XV6 C22 C23  DOUB Y N 59 
XV6 C22 C26  SING N N 60 
XV6 C23 C24  SING Y N 61 
XV6 C23 H231 SING N N 62 
XV6 C24 C25  DOUB Y N 63 
XV6 C24 H241 SING N N 64 
XV6 C25 H251 SING N N 65 
XV6 C26 O26  DOUB N N 66 
XV6 C26 N26  SING N N 67 
XV6 N26 C27  SING N N 68 
XV6 N26 HN26 SING N N 69 
XV6 N27 C27  DOUB Y N 70 
XV6 N27 C28  SING Y N 71 
XV6 C27 S29  SING Y N 72 
XV6 C28 C29  DOUB Y N 73 
XV6 C28 H281 SING N N 74 
XV6 S29 C29  SING Y N 75 
XV6 C29 H291 SING N N 76 
XV6 C70 C71  DOUB Y N 77 
XV6 C70 C75  SING Y N 78 
XV6 C71 C72  SING Y N 79 
XV6 C71 H711 SING N N 80 
XV6 C72 C73  DOUB Y N 81 
XV6 C72 C76  SING N N 82 
XV6 C73 C74  SING Y N 83 
XV6 C73 H731 SING N N 84 
XV6 C74 C75  DOUB Y N 85 
XV6 C74 H741 SING N N 86 
XV6 C75 H751 SING N N 87 
XV6 C76 O76  DOUB N N 88 
XV6 C76 N76  SING N N 89 
XV6 N76 C77  SING N N 90 
XV6 N76 HN76 SING N N 91 
XV6 N77 C77  DOUB Y N 92 
XV6 N77 C78  SING Y N 93 
XV6 C77 S79  SING Y N 94 
XV6 C78 C79  DOUB Y N 95 
XV6 C78 H781 SING N N 96 
XV6 S79 C79  SING Y N 97 
XV6 C79 H791 SING N N 98 
# 
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 
XV6 SMILES           ACDLabs              10.04 O=C(c1cccc(c1)CN5C(=O)N(Cc3cc(C(=O)Nc2nccs2)ccc3)C(Cc4ccccc4)C(O)C(O)C5Cc6ccccc6)Nc7nccs7 
XV6 InChI            InChI                1.02b 
;InChI=1/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1/f/h44-45H
;
XV6 InChIKey         InChI                1.02b JDALSSGOBMTZEP-SYGFXVHJDY 
XV6 SMILES_CANONICAL CACTVS               3.341 O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(Cc5cccc(c5)C(=O)Nc6sccn6)[C@@H]1Cc7ccccc7 
XV6 SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(Cc5cccc(c5)C(=O)Nc6sccn6)[CH]1Cc7ccccc7 
XV6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)O 
XV6 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)Cc5cccc(c5)C(=O)Nc6nccs6)Cc7ccccc7)O)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 
XV6 "SYSTEMATIC NAME" ACDLabs              10.04 "3,3'-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepane-1,3-diyl]dimethanediyl}bis(N-1,3-thiazol-2-ylbenzamide)"                                       
XV6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[[(4R,5S,6S,7R)-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-3-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl]-1,3-diazepan-1-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide 
# 
