data_638
# 
_chem_comp.id                                    638 
_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                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      XV6 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        758.908 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     638 
_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        1QBR 
_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 
638 C1   C1   C 0 1 N N N -8.956  15.312 27.881 -1.916 -1.452 -0.209 C1   638 1  
638 C2   C2   C 0 1 N N N -9.623  14.826 30.133 -3.803 -0.343 0.748  C2   638 2  
638 C3   C3   C 0 1 N N R -10.923 16.536 28.799 -2.717 0.603  -1.298 C3   638 3  
638 C4   C4   C 0 1 N N S -10.646 18.007 28.572 -1.273 1.061  -1.552 C4   638 4  
638 C5   C5   C 0 1 N N S -10.109 18.321 27.208 -0.561 0.172  -2.559 C5   638 5  
638 C6   C6   C 0 1 N N R -8.752  17.673 27.035 -1.069 -1.258 -2.496 C6   638 6  
638 C7   C7   C 0 1 N N N -7.988  15.671 25.706 0.107  -2.670 -0.760 C7   638 7  
638 C20  C20  C 0 1 Y N N -9.468  15.582 31.438 -3.292 0.461  1.916  C20  638 8  
638 C21  C21  C 0 1 Y N N -10.149 15.087 32.562 -2.653 -0.172 2.961  C21  638 9  
638 C22  C22  C 0 1 Y N N -10.033 15.735 33.815 -2.175 0.575  4.039  C22  638 10 
638 C23  C23  C 0 1 Y N N -9.225  16.892 33.942 -2.359 1.958  4.057  C23  638 11 
638 C24  C24  C 0 1 Y N N -8.530  17.396 32.820 -3.006 2.579  3.008  C24  638 12 
638 C25  C25  C 0 1 Y N N -8.657  16.739 31.570 -3.471 1.833  1.940  C25  638 13 
638 C26  C26  C 0 1 N N N -10.759 15.167 35.010 -1.483 -0.096 5.159  C26  638 14 
638 C27  C27  C 0 1 Y N N -11.671 13.058 35.909 -0.376 -0.003 7.253  C27  638 15 
638 C28  C28  C 0 1 Y N N -12.319 11.237 37.076 0.521  -1.722 8.485  C28  638 16 
638 C29  C29  C 0 1 Y N N -12.809 12.201 37.973 0.898  -0.821 9.425  C29  638 17 
638 C31  C31  C 0 1 N N N -12.001 15.909 27.896 -3.297 0.050  -2.602 C31  638 18 
638 C32  C32  C 0 1 Y N N -12.563 14.647 28.493 -4.516 0.847  -2.987 C32  638 19 
638 C33  C33  C 0 1 Y N N -12.158 13.391 27.999 -4.386 1.965  -3.790 C33  638 20 
638 C34  C34  C 0 1 Y N N -12.606 12.222 28.651 -5.504 2.696  -4.144 C34  638 21 
638 C35  C35  C 0 1 Y N N -13.455 12.304 29.774 -6.753 2.309  -3.695 C35  638 22 
638 C36  C36  C 0 1 Y N N -13.872 13.568 30.256 -6.884 1.191  -2.892 C36  638 23 
638 C37  C37  C 0 1 Y N N -13.424 14.736 29.612 -5.765 0.457  -2.542 C37  638 24 
638 C61  C61  C 0 1 N N N -7.664  18.196 27.990 -0.215 -2.136 -3.413 C61  638 25 
638 C62  C62  C 0 1 Y N N -6.326  18.076 27.319 -0.417 -1.712 -4.845 C62  638 26 
638 C63  C63  C 0 1 Y N N -6.021  18.956 26.255 0.462  -0.824 -5.434 C63  638 27 
638 C64  C64  C 0 1 Y N N -4.799  18.826 25.574 0.277  -0.435 -6.747 C64  638 28 
638 C65  C65  C 0 1 Y N N -3.891  17.818 25.971 -0.788 -0.935 -7.472 C65  638 29 
638 C66  C66  C 0 1 Y N N -4.200  16.947 27.036 -1.667 -1.825 -6.884 C66  638 30 
638 C67  C67  C 0 1 Y N N -5.426  17.065 27.720 -1.479 -2.217 -5.572 C67  638 31 
638 C70  C70  C 0 1 Y N N -8.687  15.940 24.403 1.208  -1.869 -0.115 C70  638 32 
638 C71  C71  C 0 1 Y N N -7.908  16.233 23.269 2.286  -1.450 -0.867 C71  638 33 
638 C72  C72  C 0 1 Y N N -8.535  16.521 22.033 3.302  -0.703 -0.268 C72  638 34 
638 C73  C73  C 0 1 Y N N -9.942  16.499 21.930 3.225  -0.395 1.090  C73  638 35 
638 C74  C74  C 0 1 Y N N -10.718 16.195 23.065 2.145  -0.825 1.832  C74  638 36 
638 C75  C75  C 0 1 Y N N -10.096 15.918 24.306 1.138  -1.560 1.231  C75  638 37 
638 C76  C76  C 0 1 N N N -7.722  16.885 20.833 4.457  -0.245 -1.069 C76  638 38 
638 C77  C77  C 0 1 Y N N -5.534  16.701 19.757 6.523  0.902  -1.240 C77  638 39 
638 C78  C78  C 0 1 Y N N -3.806  16.368 18.315 7.860  1.195  -3.086 C78  638 40 
638 C79  C79  C 0 1 Y N N -4.436  17.424 17.623 8.730  1.896  -2.317 C79  638 41 
638 N2   N2   N 0 1 N N N -9.778  15.611 28.899 -2.759 -0.434 -0.274 N2   638 42 
638 N7   N7   N 0 1 N N N -8.651  16.196 26.914 -0.993 -1.778 -1.130 N7   638 43 
638 N26  N26  N 0 1 N N N -11.036 13.867 34.875 -1.027 0.627  6.200  N26  638 44 
638 N27  N27  N 0 1 Y N N -11.698 11.724 35.944 -0.116 -1.285 7.417  N27  638 45 
638 N76  N76  N 0 1 N N N -6.446  16.461 20.869 5.438  0.472  -0.487 N76  638 46 
638 N77  N77  N 0 1 Y N N -4.423  15.982 19.488 6.773  0.708  -2.520 N77  638 47 
638 O1   O1   O 0 1 N N N -8.446  14.202 27.840 -1.981 -2.159 0.778  O1   638 48 
638 O4   O4   O 0 1 N N N -11.843 18.691 28.738 -1.292 2.402  -2.047 O4   638 49 
638 O5   O5   O 0 1 N N N -9.919  19.720 27.051 0.840  0.181  -2.280 O5   638 50 
638 O26  O26  O 0 1 N N N -11.061 15.800 36.014 -1.324 -1.301 5.141  O26  638 51 
638 O76  O76  O 0 1 N N N -8.176  17.490 19.874 4.521  -0.514 -2.253 O76  638 52 
638 S29  S29  S 0 1 Y N N -12.417 13.675 37.272 0.296  0.693  8.694  S29  638 53 
638 S79  S79  S 0 1 Y N N -5.788  17.857 18.552 7.903  1.829  -0.735 S79  638 54 
638 H21A 1H2  H 0 0 N N N -8.767  14.121 30.013 -4.682 0.144  0.328  H21A 638 55 
638 H22  2H2  H 0 1 N N N -10.474 14.111 30.222 -4.070 -1.344 1.086  H22  638 56 
638 H3   H3   H 0 1 N N N -11.324 16.632 29.834 -3.315 1.454  -0.972 H3   638 57 
638 H4   H4   H 0 1 N N N -9.862  18.314 29.302 -0.725 1.040  -0.610 H4   638 58 
638 H5   H5   H 0 1 N N N -10.843 17.941 26.459 -0.727 0.565  -3.562 H5   638 59 
638 H6   H6   H 0 1 N N N -8.558  18.032 25.997 -2.104 -1.286 -2.834 H6   638 60 
638 H71A 1H7  H 0 0 N N N -7.805  14.576 25.819 -0.253 -3.422 -0.059 H71A 638 61 
638 H72  2H7  H 0 1 N N N -6.938  16.044 25.657 0.492  -3.162 -1.654 H72  638 62 
638 H21  H21  H 0 1 N N N -10.777 14.186 32.460 -2.514 -1.243 2.941  H21  638 63 
638 H23  H23  H 0 1 N N N -9.136  17.401 34.916 -1.995 2.542  4.890  H23  638 64 
638 H24  H24  H 0 1 N N N -7.895  18.292 32.918 -3.148 3.649  3.020  H24  638 65 
638 H25  H25  H 0 1 N N N -8.119  17.132 30.690 -3.976 2.324  1.121  H25  638 66 
638 H28  H28  H 0 1 N N N -12.416 10.152 37.251 0.735  -2.773 8.610  H28  638 67 
638 H29  H29  H 0 1 N N N -13.322 11.904 38.903 1.419  -0.976 10.359 H29  638 68 
638 H311 1H31 H 0 0 N N N -12.808 16.640 27.658 -2.550 0.123  -3.392 H311 638 69 
638 H312 2H31 H 0 0 N N N -11.615 15.734 26.864 -3.575 -0.994 -2.461 H312 638 70 
638 H33  H33  H 0 1 N N N -11.500 13.324 27.115 -3.410 2.267  -4.141 H33  638 71 
638 H34  H34  H 0 1 N N N -12.289 11.233 28.278 -5.402 3.569  -4.770 H34  638 72 
638 H35  H35  H 0 1 N N N -13.792 11.380 30.274 -7.627 2.881  -3.970 H35  638 73 
638 H36  H36  H 0 1 N N N -14.542 13.642 31.128 -7.859 0.889  -2.541 H36  638 74 
638 H37  H37  H 0 1 N N N -13.748 15.722 29.984 -5.867 -0.416 -1.916 H37  638 75 
638 H611 1H61 H 0 0 N N N -7.871  19.233 28.342 0.835  -2.026 -3.146 H611 638 76 
638 H612 2H61 H 0 0 N N N -7.688  17.686 28.981 -0.512 -3.179 -3.297 H612 638 77 
638 H63  H63  H 0 1 N N N -6.734  19.742 25.956 1.294  -0.433 -4.867 H63  638 78 
638 H64  H64  H 0 1 N N N -4.556  19.505 24.739 0.964  0.259  -7.207 H64  638 79 
638 H65  H65  H 0 1 N N N -2.928  17.709 25.442 -0.933 -0.631 -8.498 H65  638 80 
638 H66  H66  H 0 1 N N N -3.478  16.168 27.335 -2.500 -2.216 -7.450 H66  638 81 
638 H67  H67  H 0 1 N N N -5.675  16.382 28.549 -2.166 -2.912 -5.112 H67  638 82 
638 H71  H71  H 0 1 N N N -6.807  16.236 23.348 2.339  -1.692 -1.918 H71  638 83 
638 H73  H73  H 0 1 N N N -10.432 16.718 20.966 4.010  0.179  1.560  H73  638 84 
638 H74  H74  H 0 1 N N N -11.817 16.173 22.981 2.084  -0.587 2.884  H74  638 85 
638 H75  H75  H 0 1 N N N -10.707 15.685 25.194 0.294  -1.894 1.816  H75  638 86 
638 H78  H78  H 0 1 N N N -2.886  15.873 17.960 8.056  1.035  -4.136 H78  638 87 
638 H79  H79  H 0 1 N N N -4.012  17.789 16.672 9.664  2.365  -2.587 H79  638 88 
638 HN6  HN6  H 0 1 N N N -10.758 13.486 33.970 -1.153 1.589  6.215  HN6  638 89 
638 HN7  HN7  H 0 1 N N N -6.176  15.968 21.720 5.387  0.687  0.456  HN7  638 90 
638 HO4  HO4  H 0 1 N N N -11.669 19.614 28.595 -0.371 2.665  -2.176 HO4  638 91 
638 HO5  HO5  H 0 1 N N N -9.578  19.919 26.186 1.135  1.099  -2.359 HO5  638 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 
638 C1  N2   SING N N 1  
638 C1  N7   SING N N 2  
638 C1  O1   DOUB N N 3  
638 C2  C20  SING N N 4  
638 C2  N2   SING N N 5  
638 C2  H21A SING N N 6  
638 C2  H22  SING N N 7  
638 C3  C4   SING N N 8  
638 C3  C31  SING N N 9  
638 C3  N2   SING N N 10 
638 C3  H3   SING N N 11 
638 C4  C5   SING N N 12 
638 C4  O4   SING N N 13 
638 C4  H4   SING N N 14 
638 C5  C6   SING N N 15 
638 C5  O5   SING N N 16 
638 C5  H5   SING N N 17 
638 C6  C61  SING N N 18 
638 C6  N7   SING N N 19 
638 C6  H6   SING N N 20 
638 C7  C70  SING N N 21 
638 C7  N7   SING N N 22 
638 C7  H71A SING N N 23 
638 C7  H72  SING N N 24 
638 C20 C21  DOUB Y N 25 
638 C20 C25  SING Y N 26 
638 C21 C22  SING Y N 27 
638 C21 H21  SING N N 28 
638 C22 C23  DOUB Y N 29 
638 C22 C26  SING N N 30 
638 C23 C24  SING Y N 31 
638 C23 H23  SING N N 32 
638 C24 C25  DOUB Y N 33 
638 C24 H24  SING N N 34 
638 C25 H25  SING N N 35 
638 C26 N26  SING N N 36 
638 C26 O26  DOUB N N 37 
638 C27 N26  SING N N 38 
638 C27 N27  DOUB Y N 39 
638 C27 S29  SING Y N 40 
638 C28 C29  DOUB Y N 41 
638 C28 N27  SING Y N 42 
638 C28 H28  SING N N 43 
638 C29 S29  SING Y N 44 
638 C29 H29  SING N N 45 
638 C31 C32  SING N N 46 
638 C31 H311 SING N N 47 
638 C31 H312 SING N N 48 
638 C32 C33  DOUB Y N 49 
638 C32 C37  SING Y N 50 
638 C33 C34  SING Y N 51 
638 C33 H33  SING N N 52 
638 C34 C35  DOUB Y N 53 
638 C34 H34  SING N N 54 
638 C35 C36  SING Y N 55 
638 C35 H35  SING N N 56 
638 C36 C37  DOUB Y N 57 
638 C36 H36  SING N N 58 
638 C37 H37  SING N N 59 
638 C61 C62  SING N N 60 
638 C61 H611 SING N N 61 
638 C61 H612 SING N N 62 
638 C62 C63  DOUB Y N 63 
638 C62 C67  SING Y N 64 
638 C63 C64  SING Y N 65 
638 C63 H63  SING N N 66 
638 C64 C65  DOUB Y N 67 
638 C64 H64  SING N N 68 
638 C65 C66  SING Y N 69 
638 C65 H65  SING N N 70 
638 C66 C67  DOUB Y N 71 
638 C66 H66  SING N N 72 
638 C67 H67  SING N N 73 
638 C70 C71  DOUB Y N 74 
638 C70 C75  SING Y N 75 
638 C71 C72  SING Y N 76 
638 C71 H71  SING N N 77 
638 C72 C73  DOUB Y N 78 
638 C72 C76  SING N N 79 
638 C73 C74  SING Y N 80 
638 C73 H73  SING N N 81 
638 C74 C75  DOUB Y N 82 
638 C74 H74  SING N N 83 
638 C75 H75  SING N N 84 
638 C76 N76  SING N N 85 
638 C76 O76  DOUB N N 86 
638 C77 N76  SING N N 87 
638 C77 N77  DOUB Y N 88 
638 C77 S79  SING Y N 89 
638 C78 C79  DOUB Y N 90 
638 C78 N77  SING Y N 91 
638 C78 H78  SING N N 92 
638 C79 S79  SING Y N 93 
638 C79 H79  SING N N 94 
638 N26 HN6  SING N N 95 
638 N76 HN7  SING N N 96 
638 O4  HO4  SING N N 97 
638 O5  HO5  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 
638 SMILES           ACDLabs              10.04 O=C(c1cccc(c1)CN5C(=O)N(Cc3cc(C(=O)Nc2nccs2)ccc3)C(Cc4ccccc4)C(O)C(O)C5Cc6ccccc6)Nc7nccs7 
638 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
;
638 InChIKey         InChI                1.02b JDALSSGOBMTZEP-SYGFXVHJDY 
638 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 
638 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 
638 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 
638 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 
638 "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)"                                       
638 "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 
# 
