data_846
# 
_chem_comp.id                                    846 
_chem_comp.name                                  [4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCLOPROPHYLMETHYL)HEXAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPIN]METHYL-2-THIAZOLYLBENZAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H36 N4 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "INHIBITOR Q8467 OF DUPONT MERCK" 
_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                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        596.739 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     846 
_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        1QBU 
_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 
846 C1   C1   C 0 1 N N N -8.431  14.943 27.883 1.724  1.300  -2.009 C1   846 1  
846 C2   C2   C 0 1 N N N -9.141  14.231 30.117 1.060  2.581  -0.059 C2   846 2  
846 C3   C3   C 0 1 N N R -10.503 15.941 28.903 -0.619 1.172  -1.317 C3   846 3  
846 C4   C4   C 0 1 N N S -10.349 17.428 28.609 -0.746 -0.243 -0.780 C4   846 4  
846 C5   C5   C 0 1 N N S -10.020 17.684 27.159 0.288  -1.169 -1.400 C5   846 5  
846 C6   C6   C 0 1 N N R -8.625  17.201 26.848 0.648  -0.753 -2.833 C6   846 6  
846 C7   C7   C 0 1 N N N -7.994  15.179 25.480 2.785  0.124  -3.798 C7   846 7  
846 C20  C20  C 0 1 Y N N -9.165  14.871 31.503 1.612  1.797  1.102  C20  846 8  
846 C21  C21  C 0 1 Y N N -10.001 14.359 32.537 0.780  1.420  2.136  C21  846 9  
846 C22  C22  C 0 1 Y N N -9.967  14.941 33.831 1.292  0.688  3.209  C22  846 10 
846 C23  C23  C 0 1 Y N N -9.117  16.036 34.069 2.646  0.352  3.234  C23  846 11 
846 C24  C24  C 0 1 Y N N -8.291  16.550 33.055 3.469  0.740  2.196  C24  846 12 
846 C25  C25  C 0 1 Y N N -8.318  15.963 31.779 2.954  1.460  1.133  C25  846 13 
846 C26  C26  C 0 1 N N N -10.749 14.402 35.009 0.404  0.275  4.316  C26  846 14 
846 C27  C27  C 0 1 Y N N -11.506 12.273 36.166 0.068  -0.814 6.394  C27  846 15 
846 C28  C28  C 0 1 Y N N -12.096 10.415 37.381 -1.870 -1.036 7.607  C28  846 16 
846 C29  C29  C 0 1 Y N N -12.605 11.377 38.276 -1.178 -1.729 8.544  C29  846 17 
846 C31  C31  C 0 1 N N N -11.616 15.205 28.136 -1.574 2.090  -0.551 C31  846 18 
846 C32  C32  C 0 1 Y N N -12.296 14.152 28.975 -2.997 1.689  -0.841 C32  846 19 
846 C33  C33  C 0 1 Y N N -12.179 12.789 28.639 -3.663 0.834  0.017  C33  846 20 
846 C34  C34  C 0 1 Y N N -12.814 11.817 29.446 -4.969 0.466  -0.248 C34  846 21 
846 C35  C35  C 0 1 Y N N -13.560 12.217 30.575 -5.608 0.953  -1.373 C35  846 22 
846 C36  C36  C 0 1 Y N N -13.681 13.581 30.906 -4.943 1.808  -2.231 C36  846 23 
846 C37  C37  C 0 1 Y N N -13.050 14.551 30.105 -3.639 2.179  -1.963 C37  846 24 
846 C61  C61  C 0 1 N N N -7.493  17.834 27.689 -0.599 -0.190 -3.515 C61  846 25 
846 C62  C62  C 0 1 Y N N -6.133  17.708 27.043 -0.917 -1.011 -4.738 C62  846 26 
846 C63  C63  C 0 1 Y N N -5.806  18.548 25.950 -1.750 -2.110 -4.636 C63  846 27 
846 C64  C64  C 0 1 Y N N -4.572  18.403 25.295 -2.042 -2.863 -5.758 C64  846 28 
846 C65  C65  C 0 1 Y N N -3.660  17.423 25.734 -1.500 -2.517 -6.982 C65  846 29 
846 C66  C66  C 0 1 Y N N -3.984  16.590 26.831 -0.668 -1.418 -7.084 C66  846 30 
846 C67  C67  C 0 1 Y N N -5.224  16.732 27.494 -0.380 -0.663 -5.963 C67  846 31 
846 C70  C70  C 0 1 N N N -8.708  15.891 24.312 3.915  -0.701 -3.179 C70  846 32 
846 C71  C71  C 0 1 N N N -8.480  15.240 22.940 5.154  -0.959 -4.039 C71  846 33 
846 C72  C72  C 0 1 N N N -9.812  15.037 23.685 5.227  0.020  -2.866 C72  846 34 
846 N2   N2   N 0 1 N N N -9.297  15.092 28.927 0.748  1.668  -1.161 N2   846 35 
846 N7   N7   N 0 1 N N N -8.430  15.743 26.781 1.695  0.263  -2.830 N7   846 36 
846 N26  N26  N 0 1 N N N -10.926 13.066 35.045 0.902  -0.426 5.353  N26  846 37 
846 N27  N27  N 0 1 Y N N -11.500 10.919 36.237 -1.221 -0.588 6.550  N27  846 38 
846 O1   O1   O 0 1 N N N -7.619  14.030 27.924 2.728  1.986  -2.024 O1   846 39 
846 O4   O4   O 0 1 N N N -11.576 18.025 28.964 -0.565 -0.221 0.636  O4   846 40 
846 O5   O5   O 0 1 N N N -10.007 19.063 26.862 -0.233 -2.500 -1.420 O5   846 41 
846 O26  O26  O 0 1 N N N -11.154 15.122 35.906 -0.774 0.569  4.292  O26  846 42 
846 S29  S29  S 0 1 Y N N -12.266 12.863 37.559 0.458  -1.714 7.827  S29  846 43 
846 H21A 1H2  H 0 0 N N N -8.201  13.639 30.011 1.801  3.310  -0.389 H21A 846 44 
846 H22  2H2  H 0 1 N N N -9.911  13.425 30.080 0.153  3.100  0.250  H22  846 45 
846 H3   H3   H 0 1 N N N -10.811 16.063 29.967 -0.885 1.180  -2.375 H3   846 46 
846 H4   H4   H 0 1 N N N -9.500  17.859 29.190 -1.743 -0.621 -1.005 H4   846 47 
846 H5   H5   H 0 1 N N N -10.800 17.152 26.565 1.190  -1.152 -0.788 H5   846 48 
846 H6   H6   H 0 1 N N N -8.536  17.586 25.805 0.997  -1.626 -3.386 H6   846 49 
846 H71  1H7  H 0 1 N N N -8.136  14.073 25.439 2.416  -0.377 -4.692 H71  846 50 
846 H72  2H7  H 0 1 N N N -6.885  15.209 25.366 3.161  1.112  -4.066 H72  846 51 
846 H21  H21  H 0 1 N N N -10.676 13.510 32.335 -0.266 1.684  2.111  H21  846 52 
846 H23  H23  H 0 1 N N N -9.097  16.500 35.069 3.049  -0.210 4.063  H23  846 53 
846 H24  H24  H 0 1 N N N -7.627  17.406 33.258 4.517  0.480  2.214  H24  846 54 
846 H25  H25  H 0 1 N N N -7.666  16.364 30.984 3.602  1.761  0.323  H25  846 55 
846 H28  H28  H 0 1 N N N -12.160 9.329  37.565 -2.927 -0.851 7.725  H28  846 56 
846 H29  H29  H 0 1 N N N -13.098 11.072 39.214 -1.521 -2.169 9.469  H29  846 57 
846 H311 1H31 H 0 0 N N N -12.357 15.924 27.716 -1.382 2.002  0.518  H311 846 58 
846 H312 2H31 H 0 0 N N N -11.228 14.771 27.184 -1.416 3.122  -0.865 H312 846 59 
846 H33  H33  H 0 1 N N N -11.596 12.485 27.753 -3.163 0.454  0.896  H33  846 60 
846 H34  H34  H 0 1 N N N -12.727 10.746 29.194 -5.489 -0.201 0.422  H34  846 61 
846 H35  H35  H 0 1 N N N -14.052 11.456 31.204 -6.628 0.665  -1.581 H35  846 62 
846 H36  H36  H 0 1 N N N -14.267 13.888 31.788 -5.443 2.188  -3.110 H36  846 63 
846 H37  H37  H 0 1 N N N -13.146 15.619 30.361 -3.119 2.847  -2.633 H37  846 64 
846 H611 1H61 H 0 0 N N N -7.722  18.898 27.927 -1.440 -0.230 -2.822 H611 846 65 
846 H612 2H61 H 0 0 N N N -7.482  17.413 28.721 -0.418 0.843  -3.808 H612 846 66 
846 H63  H63  H 0 1 N N N -6.516  19.319 25.607 -2.173 -2.380 -3.679 H63  846 67 
846 H64  H64  H 0 1 N N N -4.320  19.054 24.441 -2.692 -3.721 -5.678 H64  846 68 
846 H65  H65  H 0 1 N N N -2.691  17.307 25.218 -1.727 -3.106 -7.858 H65  846 69 
846 H66  H66  H 0 1 N N N -3.265  15.825 27.171 -0.244 -1.149 -8.040 H66  846 70 
846 H67  H67  H 0 1 N N N -5.479  16.088 28.353 0.270  0.195  -6.043 H67  846 71 
846 H70  H70  H 0 1 N N N -8.628  16.931 24.705 3.600  -1.492 -2.499 H70  846 72 
846 H711 1H71 H 0 0 N N N -8.187  15.607 21.928 5.655  -1.920 -3.924 H711 846 73 
846 H712 2H71 H 0 0 N N N -7.707  14.565 22.503 5.164  -0.541 -5.046 H712 846 74 
846 H721 1H72 H 0 0 N N N -10.405 14.151 24.012 5.286  1.083  -3.101 H721 846 75 
846 H722 2H72 H 0 0 N N N -10.886 15.197 23.435 5.777  -0.296 -1.980 H722 846 76 
846 HN6  HN6  H 0 1 N N N -10.604 12.632 34.179 1.843  -0.661 5.372  HN6  846 77 
846 HO4  HO4  H 0 1 N N N -11.480 18.952 28.780 -0.683 -1.129 0.947  HO4  846 78 
846 HO5  HO5  H 0 1 N N N -9.799  19.224 25.949 -0.430 -2.736 -0.503 HO5  846 79 
# 
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 
846 C1  N2   SING N N 1  
846 C1  N7   SING N N 2  
846 C1  O1   DOUB N N 3  
846 C2  C20  SING N N 4  
846 C2  N2   SING N N 5  
846 C2  H21A SING N N 6  
846 C2  H22  SING N N 7  
846 C3  C4   SING N N 8  
846 C3  C31  SING N N 9  
846 C3  N2   SING N N 10 
846 C3  H3   SING N N 11 
846 C4  C5   SING N N 12 
846 C4  O4   SING N N 13 
846 C4  H4   SING N N 14 
846 C5  C6   SING N N 15 
846 C5  O5   SING N N 16 
846 C5  H5   SING N N 17 
846 C6  C61  SING N N 18 
846 C6  N7   SING N N 19 
846 C6  H6   SING N N 20 
846 C7  C70  SING N N 21 
846 C7  N7   SING N N 22 
846 C7  H71  SING N N 23 
846 C7  H72  SING N N 24 
846 C20 C21  DOUB Y N 25 
846 C20 C25  SING Y N 26 
846 C21 C22  SING Y N 27 
846 C21 H21  SING N N 28 
846 C22 C23  DOUB Y N 29 
846 C22 C26  SING N N 30 
846 C23 C24  SING Y N 31 
846 C23 H23  SING N N 32 
846 C24 C25  DOUB Y N 33 
846 C24 H24  SING N N 34 
846 C25 H25  SING N N 35 
846 C26 N26  SING N N 36 
846 C26 O26  DOUB N N 37 
846 C27 N26  SING N N 38 
846 C27 N27  DOUB Y N 39 
846 C27 S29  SING Y N 40 
846 C28 C29  DOUB Y N 41 
846 C28 N27  SING Y N 42 
846 C28 H28  SING N N 43 
846 C29 S29  SING Y N 44 
846 C29 H29  SING N N 45 
846 C31 C32  SING N N 46 
846 C31 H311 SING N N 47 
846 C31 H312 SING N N 48 
846 C32 C33  DOUB Y N 49 
846 C32 C37  SING Y N 50 
846 C33 C34  SING Y N 51 
846 C33 H33  SING N N 52 
846 C34 C35  DOUB Y N 53 
846 C34 H34  SING N N 54 
846 C35 C36  SING Y N 55 
846 C35 H35  SING N N 56 
846 C36 C37  DOUB Y N 57 
846 C36 H36  SING N N 58 
846 C37 H37  SING N N 59 
846 C61 C62  SING N N 60 
846 C61 H611 SING N N 61 
846 C61 H612 SING N N 62 
846 C62 C63  DOUB Y N 63 
846 C62 C67  SING Y N 64 
846 C63 C64  SING Y N 65 
846 C63 H63  SING N N 66 
846 C64 C65  DOUB Y N 67 
846 C64 H64  SING N N 68 
846 C65 C66  SING Y N 69 
846 C65 H65  SING N N 70 
846 C66 C67  DOUB Y N 71 
846 C66 H66  SING N N 72 
846 C67 H67  SING N N 73 
846 C70 C71  SING N N 74 
846 C70 C72  SING N N 75 
846 C70 H70  SING N N 76 
846 C71 C72  SING N N 77 
846 C71 H711 SING N N 78 
846 C71 H712 SING N N 79 
846 C72 H721 SING N N 80 
846 C72 H722 SING N N 81 
846 N26 HN6  SING N N 82 
846 O4  HO4  SING N N 83 
846 O5  HO5  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 
846 SMILES           ACDLabs              10.04 O=C(c1cccc(c1)CN4C(=O)N(CC2CC2)C(Cc3ccccc3)C(O)C(O)C4Cc5ccccc5)Nc6nccs6 
846 InChI            InChI                1.02b 
InChI=1/C34H36N4O4S/c39-30-28(19-23-8-3-1-4-9-23)37(21-25-14-15-25)34(42)38(29(31(30)40)20-24-10-5-2-6-11-24)22-26-12-7-13-27(18-26)32(41)36-33-35-16-17-43-33/h1-13,16-18,25,28-31,39-40H,14-15,19-22H2,(H,35,36,41)/t28-,29-,30+,31+/m1/s1/f/h36H 
846 InChIKey         InChI                1.02b HFLCERPZYCWLSZ-NPXFUOIJDL 
846 SMILES_CANONICAL CACTVS               3.341 O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(CC5CC5)[C@@H]1Cc6ccccc6 
846 SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](Cc2ccccc2)N(Cc3cccc(c3)C(=O)Nc4sccn4)C(=O)N(CC5CC5)[CH]1Cc6ccccc6 
846 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)CC5CC5)Cc6ccccc6)O)O 
846 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3cccc(c3)C(=O)Nc4nccs4)CC5CC5)Cc6ccccc6)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 
846 "SYSTEMATIC NAME" ACDLabs              10.04 3-{[(4R,5S,6S,7R)-4,7-dibenzyl-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl}-N-1,3-thiazol-2-ylbenzamide            
846 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[[(4R,5S,6S,7R)-3-(cyclopropylmethyl)-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1,3-diazepan-1-yl]methyl]-N-(1,3-thiazol-2-yl)benzamide 
# 
