data_DMP
# 
_chem_comp.id                                    DMP 
_chem_comp.name                                  [4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-[1,3-BIS([4-HYDROXYMETHYL-PHENYL]METHYL)-4,7-BIS(PHENYLMETHYL)]-2H-1,3-DIAZEPINONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C35 H38 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "DMP323(INHIBITOR 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                        566.687 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DMP 
_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        1MEU 
_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 
DMP C1   C1   C 0 1 N N N -8.948  15.311 27.921 1.608  -0.249 -0.275 C1   DMP 1  
DMP C3   C3   C 0 1 N N R -8.676  17.656 27.224 0.005  1.410  0.580  C3   DMP 2  
DMP C4   C4   C 0 1 N N S -10.064 18.243 27.245 -0.540 1.647  -0.835 C4   DMP 3  
DMP C5   C5   C 0 1 N N S -10.708 17.973 28.582 -1.279 0.429  -1.369 C5   DMP 4  
DMP C6   C6   C 0 1 N N R -10.975 16.499 28.789 -0.700 -0.861 -0.814 C6   DMP 5  
DMP C20  C20  C 0 1 N N N -7.870  15.692 25.838 2.359  1.254  1.423  C20  DMP 6  
DMP C21  C21  C 0 1 Y N N -8.401  16.021 24.478 2.375  0.431  2.685  C21  DMP 7  
DMP C22  C22  C 0 1 Y N N -9.773  16.128 24.159 3.035  -0.783 2.710  C22  DMP 8  
DMP C23  C23  C 0 1 Y N N -10.173 16.456 22.843 3.049  -1.538 3.868  C23  DMP 9  
DMP C24  C24  C 0 1 Y N N -9.195  16.640 21.846 2.405  -1.078 5.001  C24  DMP 10 
DMP C25  C25  C 0 1 Y N N -7.823  16.529 22.178 1.740  0.134  4.974  C25  DMP 11 
DMP C26  C26  C 0 1 Y N N -7.435  16.203 23.482 1.729  0.890  3.817  C26  DMP 12 
DMP C27  C27  C 0 1 N N N -9.597  17.002 20.432 2.421  -1.900 6.263  C27  DMP 13 
DMP C30  C30  C 0 1 N N N -7.743  18.042 28.395 -0.972 0.523  1.352  C30  DMP 14 
DMP C31  C31  C 0 1 Y N N -6.354  18.311 27.895 -1.705 1.353  2.375  C31  DMP 15 
DMP C32  C32  C 0 1 Y N N -5.437  17.262 27.665 -2.769 2.145  1.987  C32  DMP 16 
DMP C33  C33  C 0 1 Y N N -4.179  17.551 27.096 -3.441 2.907  2.925  C33  DMP 17 
DMP C34  C34  C 0 1 Y N N -3.842  18.882 26.759 -3.049 2.876  4.250  C34  DMP 18 
DMP C35  C35  C 0 1 Y N N -4.754  19.934 27.001 -1.985 2.083  4.638  C35  DMP 19 
DMP C36  C36  C 0 1 Y N N -6.014  19.642 27.560 -1.316 1.318  3.701  C36  DMP 20 
DMP C60  C60  C 0 1 N N N -12.006 15.831 27.872 -1.374 -2.051 -1.500 C60  DMP 21 
DMP C61  C61  C 0 1 Y N N -12.711 14.672 28.548 -2.842 -2.062 -1.160 C61  DMP 22 
DMP C62  C62  C 0 1 Y N N -13.804 14.940 29.411 -3.756 -1.489 -2.024 C62  DMP 23 
DMP C63  C63  C 0 1 Y N N -14.464 13.873 30.059 -5.102 -1.499 -1.712 C63  DMP 24 
DMP C64  C64  C 0 1 Y N N -14.035 12.543 29.841 -5.535 -2.082 -0.536 C64  DMP 25 
DMP C65  C65  C 0 1 Y N N -12.941 12.276 28.984 -4.621 -2.656 0.327  C65  DMP 26 
DMP C66  C66  C 0 1 Y N N -12.289 13.339 28.324 -3.275 -2.650 0.013  C66  DMP 27 
DMP C70  C70  C 0 1 N N N -9.787  14.733 30.052 1.254  -1.746 -2.150 C70  DMP 28 
DMP C71  C71  C 0 1 Y N N -9.878  15.374 31.394 1.471  -0.877 -3.362 C71  DMP 29 
DMP C72  C72  C 0 1 Y N N -10.703 14.696 32.309 2.691  -0.259 -3.561 C72  DMP 30 
DMP C73  C73  C 0 1 Y N N -10.734 15.109 33.642 2.890  0.537  -4.673 C73  DMP 31 
DMP C74  C74  C 0 1 Y N N -9.959  16.217 34.061 1.868  0.715  -5.587 C74  DMP 32 
DMP C75  C75  C 0 1 Y N N -9.139  16.914 33.129 0.648  0.095  -5.389 C75  DMP 33 
DMP C76  C76  C 0 1 Y N N -9.108  16.500 31.776 0.451  -0.704 -4.279 C76  DMP 34 
DMP C77  C77  C 0 1 N N N -9.976  16.614 35.521 2.084  1.584  -6.799 C77  DMP 35 
DMP N2   N2   N 0 1 N N N -8.581  16.207 27.007 1.310  0.758  0.529  N2   DMP 36 
DMP N7   N7   N 0 1 N N N -9.839  15.584 28.889 0.742  -0.928 -1.048 N7   DMP 37 
DMP O1   O1   O 0 1 N N N -8.432  14.208 27.878 2.771  -0.599 -0.313 O1   DMP 38 
DMP O4   O4   O 0 1 N N N -9.880  19.618 27.030 -1.434 2.761  -0.808 O4   DMP 39 
DMP O5   O5   O 0 1 N N N -11.958 18.605 28.668 -1.177 0.410  -2.794 O5   DMP 40 
DMP O27  O27  O 0 1 N N N -8.689  17.953 19.846 3.615  -1.623 6.998  O27  DMP 41 
DMP O77  O77  O 0 1 N N N -11.282 16.513 36.097 2.585  0.786  -7.874 O77  DMP 42 
DMP H3   H3   H 0 1 N N N -8.303  18.168 26.306 0.102  2.368  1.092  H3   DMP 43 
DMP H4   H4   H 0 1 N N N -10.735 17.801 26.472 0.291  1.877  -1.501 H4   DMP 44 
DMP H5   H5   H 0 1 N N N -9.995  18.357 29.348 -2.329 0.499  -1.088 H5   DMP 45 
DMP H6   H6   H 0 1 N N N -11.405 16.631 29.809 -0.892 -0.909 0.257  H6   DMP 46 
DMP H201 1H20 H 0 0 N N N -7.773  14.585 25.931 2.162  2.297  1.671  H201 DMP 47 
DMP H202 2H20 H 0 0 N N N -6.801  16.006 25.895 3.327  1.176  0.926  H202 DMP 48 
DMP H22  H22  H 0 1 N N N -10.533 15.955 24.939 3.539  -1.142 1.825  H22  DMP 49 
DMP H23  H23  H 0 1 N N N -11.242 16.567 22.595 3.565  -2.486 3.888  H23  DMP 50 
DMP H25  H25  H 0 1 N N N -7.047  16.698 21.412 1.236  0.492  5.859  H25  DMP 51 
DMP H26  H26  H 0 1 N N N -6.365  16.089 23.725 1.213  1.839  3.798  H26  DMP 52 
DMP H271 1H27 H 0 0 N N N -9.701  16.093 19.794 2.389  -2.959 6.007  H271 DMP 53 
DMP H272 2H27 H 0 0 N N N -10.649 17.366 20.389 1.553  -1.648 6.873  H272 DMP 54 
DMP H301 1H30 H 0 0 N N N -8.146  18.901 28.980 -1.690 0.083  0.659  H301 DMP 55 
DMP H302 2H30 H 0 0 N N N -7.751  17.272 29.202 -0.421 -0.271 1.857  H302 DMP 56 
DMP H32  H32  H 0 1 N N N -5.701  16.224 27.928 -3.075 2.170  0.952  H32  DMP 57 
DMP H33  H33  H 0 1 N N N -3.458  16.735 26.914 -4.272 3.527  2.622  H33  DMP 58 
DMP H34  H34  H 0 1 N N N -2.861  19.101 26.304 -3.573 3.472  4.982  H34  DMP 59 
DMP H35  H35  H 0 1 N N N -4.484  20.975 26.755 -1.678 2.059  5.673  H35  DMP 60 
DMP H36  H36  H 0 1 N N N -6.735  20.457 27.735 -0.485 0.698  4.003  H36  DMP 61 
DMP H601 1H60 H 0 0 N N N -12.738 16.574 27.480 -1.251 -1.965 -2.580 H601 DMP 62 
DMP H602 2H60 H 0 0 N N N -11.542 15.513 26.908 -0.914 -2.977 -1.155 H602 DMP 63 
DMP H62  H62  H 0 1 N N N -14.140 15.977 29.578 -3.418 -1.034 -2.943 H62  DMP 64 
DMP H63  H63  H 0 1 N N N -15.312 14.077 30.733 -5.817 -1.051 -2.387 H63  DMP 65 
DMP H64  H64  H 0 1 N N N -14.556 11.709 30.341 -6.587 -2.090 -0.292 H64  DMP 66 
DMP H65  H65  H 0 1 N N N -12.596 11.239 28.830 -4.959 -3.111 1.246  H65  DMP 67 
DMP H66  H66  H 0 1 N N N -11.453 13.128 27.635 -2.561 -3.098 0.688  H66  DMP 68 
DMP H701 1H70 H 0 0 N N N -8.863  14.109 30.007 2.200  -2.201 -1.855 H701 DMP 69 
DMP H702 2H70 H 0 0 N N N -10.576 13.950 29.967 0.533  -2.528 -2.387 H702 DMP 70 
DMP H72  H72  H 0 1 N N N -11.323 13.844 31.982 3.489  -0.398 -2.847 H72  DMP 71 
DMP H73  H73  H 0 1 N N N -11.367 14.562 34.360 3.843  1.020  -4.827 H73  DMP 72 
DMP H75  H75  H 0 1 N N N -8.528  17.773 33.454 -0.149 0.234  -6.103 H75  DMP 73 
DMP H76  H76  H 0 1 N N N -8.497  17.043 31.035 -0.501 -1.187 -4.125 H76  DMP 74 
DMP H771 1H77 H 0 0 N N N -9.231  16.025 36.106 1.139  2.038  -7.093 H771 DMP 75 
DMP H772 2H77 H 0 0 N N N -9.550  17.634 35.665 2.805  2.366  -6.561 H772 DMP 76 
DMP HO4  HO4  H 0 1 N N N -10.754 19.988 27.043 -1.758 2.882  -1.711 HO4  DMP 77 
DMP HO5  HO5  H 0 1 N N N -12.363 18.434 29.510 -1.581 1.228  -3.114 HO5  DMP 78 
DMP HO27 7HO2 H 0 0 N N N -8.941  18.180 18.958 3.585  -2.168 7.796  HO27 DMP 79 
DMP HO77 7HO7 H 0 0 N N N -11.292 16.762 37.013 2.709  1.379  -8.627 HO77 DMP 80 
# 
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 
DMP C1  N2   SING N N 1  
DMP C1  N7   SING N N 2  
DMP C1  O1   DOUB N N 3  
DMP C3  C4   SING N N 4  
DMP C3  C30  SING N N 5  
DMP C3  N2   SING N N 6  
DMP C3  H3   SING N N 7  
DMP C4  C5   SING N N 8  
DMP C4  O4   SING N N 9  
DMP C4  H4   SING N N 10 
DMP C5  C6   SING N N 11 
DMP C5  O5   SING N N 12 
DMP C5  H5   SING N N 13 
DMP C6  C60  SING N N 14 
DMP C6  N7   SING N N 15 
DMP C6  H6   SING N N 16 
DMP C20 C21  SING N N 17 
DMP C20 N2   SING N N 18 
DMP C20 H201 SING N N 19 
DMP C20 H202 SING N N 20 
DMP C21 C22  DOUB Y N 21 
DMP C21 C26  SING Y N 22 
DMP C22 C23  SING Y N 23 
DMP C22 H22  SING N N 24 
DMP C23 C24  DOUB Y N 25 
DMP C23 H23  SING N N 26 
DMP C24 C25  SING Y N 27 
DMP C24 C27  SING N N 28 
DMP C25 C26  DOUB Y N 29 
DMP C25 H25  SING N N 30 
DMP C26 H26  SING N N 31 
DMP C27 O27  SING N N 32 
DMP C27 H271 SING N N 33 
DMP C27 H272 SING N N 34 
DMP C30 C31  SING N N 35 
DMP C30 H301 SING N N 36 
DMP C30 H302 SING N N 37 
DMP C31 C32  DOUB Y N 38 
DMP C31 C36  SING Y N 39 
DMP C32 C33  SING Y N 40 
DMP C32 H32  SING N N 41 
DMP C33 C34  DOUB Y N 42 
DMP C33 H33  SING N N 43 
DMP C34 C35  SING Y N 44 
DMP C34 H34  SING N N 45 
DMP C35 C36  DOUB Y N 46 
DMP C35 H35  SING N N 47 
DMP C36 H36  SING N N 48 
DMP C60 C61  SING N N 49 
DMP C60 H601 SING N N 50 
DMP C60 H602 SING N N 51 
DMP C61 C62  DOUB Y N 52 
DMP C61 C66  SING Y N 53 
DMP C62 C63  SING Y N 54 
DMP C62 H62  SING N N 55 
DMP C63 C64  DOUB Y N 56 
DMP C63 H63  SING N N 57 
DMP C64 C65  SING Y N 58 
DMP C64 H64  SING N N 59 
DMP C65 C66  DOUB Y N 60 
DMP C65 H65  SING N N 61 
DMP C66 H66  SING N N 62 
DMP C70 C71  SING N N 63 
DMP C70 N7   SING N N 64 
DMP C70 H701 SING N N 65 
DMP C70 H702 SING N N 66 
DMP C71 C72  DOUB Y N 67 
DMP C71 C76  SING Y N 68 
DMP C72 C73  SING Y N 69 
DMP C72 H72  SING N N 70 
DMP C73 C74  DOUB Y N 71 
DMP C73 H73  SING N N 72 
DMP C74 C75  SING Y N 73 
DMP C74 C77  SING N N 74 
DMP C75 C76  DOUB Y N 75 
DMP C75 H75  SING N N 76 
DMP C76 H76  SING N N 77 
DMP C77 O77  SING N N 78 
DMP C77 H771 SING N N 79 
DMP C77 H772 SING N N 80 
DMP O4  HO4  SING N N 81 
DMP O5  HO5  SING N N 82 
DMP O27 HO27 SING N N 83 
DMP O77 HO77 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 
DMP SMILES           ACDLabs              10.04 O=C1N(C(C(O)C(O)C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)Cc5ccc(cc5)CO                                                                                                                                       
DMP InChI            InChI                1.02b InChI=1/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1 
DMP InChIKey         InChI                1.02b XCVGQMUMMDXKCY-WZJLIZBTBY                                                                                                                                                                                 
DMP SMILES_CANONICAL CACTVS               3.341 OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=O)cc1                                                                                                                     
DMP SMILES           CACTVS               3.341 OCc1ccc(CN2[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=O)cc1                                                                                                                           
DMP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O                                                                                                                   
DMP SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC2C(C(C(N(C(=O)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)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 
DMP "SYSTEMATIC NAME" ACDLabs              10.04 (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis[4-(hydroxymethyl)benzyl]-1,3-diazepan-2-one                  
DMP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(phenylmethyl)-1,3-diazepan-2-one 
# 
