data_450
# 
_chem_comp.id                                    450 
_chem_comp.name                                  {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([3-AMINO)PHENYL]METHYL-4,7-BIA(PHENYLMETHYL)-2H-1,3-DIAZEPINONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H38 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         DMP450 
_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                      DMQ 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        538.680 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     450 
_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        1DMP 
_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 
450 C1   C1   C 0 1 N N N -8.890  15.322 27.739 0.227  -1.333 -0.352 C1   450 1  
450 O1   O1   O 0 1 N N N -8.408  14.213 27.620 -0.848 -2.030 -0.983 O1   450 2  
450 N2   N2   N 0 1 N N N -8.609  16.169 26.740 -0.302 -0.495 0.706  N2   450 3  
450 C2   C2   C 0 1 N N N -8.033  15.586 25.485 -1.537 -1.138 1.174  C2   450 4  
450 C3   C3   C 0 1 N N R -8.678  17.649 26.914 0.680  -0.632 1.789  C3   450 5  
450 C4   C4   C 0 1 N N S -10.018 18.272 27.161 1.801  0.305  1.725  C4   450 6  
450 O4   O4   O 0 1 N N N -9.786  19.625 26.924 1.302  1.644  1.742  O4   450 7  
450 C5   C5   C 0 1 N N S -10.591 18.023 28.535 2.609  0.070  0.415  C5   450 8  
450 O5   O5   O 0 1 N N N -11.823 18.647 28.554 2.910  -1.319 0.278  O5   450 9  
450 C6   C6   C 0 1 N N R -10.830 16.559 28.855 1.775  0.525  -0.759 C6   450 10 
450 N7   N7   N 0 1 N N N -9.636  15.647 28.845 0.932  -0.522 -1.356 N7   450 11 
450 C7   C7   C 0 1 N N N -9.413  14.875 30.096 -0.099 0.164  -2.144 C7   450 12 
450 C20  C20  C 0 1 Y N N -8.717  16.004 24.221 -2.502 -0.083 1.653  C20  450 13 
450 C21  C21  C 0 1 Y N N -10.116 15.918 24.124 -3.203 0.678  0.737  C21  450 14 
450 C22  C22  C 0 1 Y N N -10.814 16.327 22.975 -4.088 1.647  1.172  C22  450 15 
450 C23  C23  C 0 1 Y N N -10.079 16.849 21.907 -4.276 1.856  2.524  C23  450 16 
450 C28  C28  C 0 1 Y N N -8.669  16.959 21.996 -3.573 1.092  3.447  C28  450 17 
450 N29  N29  N 0 1 N N N -7.981  17.669 20.975 -3.760 1.302  4.816  N29  450 18 
450 C29  C29  C 0 1 Y N N -7.982  16.516 23.146 -2.680 0.124  3.007  C29  450 19 
450 C31  C31  C 0 1 N N N -7.525  18.131 27.814 -0.042 -0.430 3.122  C31  450 20 
450 C32  C32  C 0 1 Y N N -6.244  18.138 26.992 0.936  -0.599 4.255  C32  450 21 
450 C33  C33  C 0 1 Y N N -5.223  17.185 27.232 1.544  0.508  4.815  C33  450 22 
450 C34  C34  C 0 1 Y N N -4.059  17.178 26.454 2.442  0.352  5.854  C34  450 23 
450 C35  C35  C 0 1 Y N N -3.921  18.118 25.420 2.731  -0.911 6.334  C35  450 24 
450 C36  C36  C 0 1 Y N N -4.927  19.075 25.152 2.122  -2.019 5.775  C36  450 25 
450 C37  C37  C 0 1 Y N N -6.091  19.088 25.947 1.221  -1.863 4.738  C37  450 26 
450 C61  C61  C 0 1 N N N -12.020 15.857 28.104 2.718  1.061  -1.838 C61  450 27 
450 C62  C62  C 0 1 Y N N -12.541 14.596 28.791 1.931  1.875  -2.833 C62  450 28 
450 C63  C63  C 0 1 Y N N -13.371 14.700 29.926 1.424  3.109  -2.469 C63  450 29 
450 C64  C64  C 0 1 Y N N -13.778 13.548 30.621 0.702  3.855  -3.382 C64  450 30 
450 C65  C65  C 0 1 Y N N -13.357 12.280 30.172 0.489  3.369  -4.658 C65  450 31 
450 C66  C66  C 0 1 Y N N -12.536 12.147 29.028 0.997  2.137  -5.022 C66  450 32 
450 C67  C67  C 0 1 Y N N -12.132 13.312 28.339 1.723  1.392  -4.111 C67  450 33 
450 C70  C70  C 0 1 Y N N -9.510  15.583 31.430 -0.696 -0.799 -3.137 C70  450 34 
450 C71  C71  C 0 1 Y N N -10.455 15.134 32.380 0.076  -1.293 -4.169 C71  450 35 
450 C72  C72  C 0 1 Y N N -10.486 15.697 33.669 -0.472 -2.185 -5.082 C72  450 36 
450 N79  N79  N 0 1 N N N -11.411 15.221 34.649 0.308  -2.691 -6.123 N79  450 37 
450 C77  C77  C 0 1 Y N N -9.581  16.725 34.002 -1.802 -2.569 -4.958 C77  450 38 
450 C78  C78  C 0 1 Y N N -8.641  17.201 33.048 -2.571 -2.066 -3.927 C78  450 39 
450 C79  C79  C 0 1 Y N N -8.607  16.622 31.763 -2.019 -1.182 -3.018 C79  450 40 
450 H1   H1   H 0 1 N N N -9.710  15.890 28.235 0.921  -2.057 0.075  H1   450 41 
450 HO1  HO1  H 0 1 N N N -8.607  13.612 28.328 -0.457 -2.576 -1.680 HO1  450 42 
450 H21A 1H2  H 0 0 N N N -6.941  15.807 25.423 -1.305 -1.817 1.995  H21A 450 43 
450 H22A 2H2  H 0 0 N N N -8.002  14.473 25.556 -1.989 -1.698 0.355  H22A 450 44 
450 H3   H3   H 0 1 N N N -8.517  18.073 25.895 1.079  -1.646 1.765  H3   450 45 
450 H4   H4   H 0 1 N N N -10.798 17.824 26.502 2.453  0.150  2.585  H4   450 46 
450 HO4  HO4  H 0 1 N N N -10.635 20.020 27.080 2.070  2.229  1.702  HO4  450 47 
450 H5   H5   H 0 1 N N N -9.858  18.403 29.284 3.535  0.643  0.449  H5   450 48 
450 HO5  HO5  H 0 1 N N N -12.183 18.490 29.418 3.442  -1.567 1.047  HO5  450 49 
450 H6   H6   H 0 1 N N N -11.129 16.694 29.920 1.131  1.341  -0.430 H6   450 50 
450 H71A 1H7  H 0 0 N N N -10.105 14.000 30.104 -0.881 0.530  -1.479 H71A 450 51 
450 H72  2H7  H 0 1 N N N -8.421  14.368 30.031 0.348  1.003  -2.676 H72  450 52 
450 H21  H21  H 0 1 N N N -10.685 15.515 24.978 -3.058 0.516  -0.320 H21  450 53 
450 H22  H22  H 0 1 N N N -11.911 16.240 22.912 -4.635 2.240  0.454  H22  450 54 
450 H23  H23  H 0 1 N N N -10.610 17.173 20.996 -4.968 2.612  2.863  H23  450 55 
450 HN21 1HN2 H 0 0 N N N -6.966  17.748 21.039 -4.381 1.981  5.122  HN21 450 56 
450 HN22 2HN2 H 0 0 N N N -8.382  18.603 20.891 -3.271 0.765  5.460  HN22 450 57 
450 H29  H29  H 0 1 N N N -6.881  16.569 23.204 -2.132 -0.471 3.722  H29  450 58 
450 H311 1H31 H 0 0 N N N -7.735  19.118 28.288 -0.467 0.573  3.156  H311 450 59 
450 H312 2H31 H 0 0 N N N -7.431  17.530 28.748 -0.840 -1.166 3.217  H312 450 60 
450 H33  H33  H 0 1 N N N -5.335  16.438 28.035 1.318  1.495  4.440  H33  450 61 
450 H34  H34  H 0 1 N N N -3.261  16.442 26.652 2.917  1.217  6.291  H34  450 62 
450 H35  H35  H 0 1 N N N -3.004  18.104 24.806 3.433  -1.033 7.146  H35  450 63 
450 H36  H36  H 0 1 N N N -4.805  19.802 24.332 2.348  -3.006 6.150  H36  450 64 
450 H37  H37  H 0 1 N N N -6.877  19.836 25.752 0.745  -2.728 4.301  H37  450 65 
450 H611 1H61 H 0 0 N N N -12.852 16.579 27.932 3.480  1.689  -1.376 H611 450 66 
450 H612 2H61 H 0 0 N N N -11.738 15.636 27.047 3.197  0.226  -2.350 H612 450 67 
450 H63  H63  H 0 1 N N N -13.705 15.692 30.273 1.590  3.488  -1.472 H63  450 68 
450 H64  H64  H 0 1 N N N -14.422 13.638 31.511 0.305  4.819  -3.097 H64  450 69 
450 H65  H65  H 0 1 N N N -13.674 11.379 30.723 -0.075 3.952  -5.371 H65  450 70 
450 H66  H66  H 0 1 N N N -12.216 11.150 28.678 0.830  1.757  -6.019 H66  450 71 
450 H67  H67  H 0 1 N N N -11.494 13.218 27.443 2.120  0.429  -4.396 H67  450 72 
450 H71  H71  H 0 1 N N N -11.172 14.339 32.113 1.110  -0.992 -4.263 H71  450 73 
450 HN71 1HN7 H 0 0 N N N -11.433 15.629 35.583 -0.077 -3.311 -6.761 HN71 450 74 
450 HN72 2HN7 H 0 0 N N N -11.284 14.213 34.744 1.236  -2.422 -6.208 HN72 450 75 
450 H77  H77  H 0 1 N N N -9.608  17.159 35.015 -2.233 -3.259 -5.668 H77  450 76 
450 H78  H78  H 0 1 N N N -7.941  18.015 33.303 -3.605 -2.364 -3.831 H78  450 77 
450 H79  H79  H 0 1 N N N -7.875  16.981 31.019 -2.623 -0.791 -2.212 H79  450 78 
# 
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 
450 C1  O1   SING N N 1  
450 C1  N2   SING N N 2  
450 C1  N7   SING N N 3  
450 C1  H1   SING N N 4  
450 O1  HO1  SING N N 5  
450 N2  C2   SING N N 6  
450 N2  C3   SING N N 7  
450 C2  C20  SING N N 8  
450 C2  H21A SING N N 9  
450 C2  H22A SING N N 10 
450 C3  C4   SING N N 11 
450 C3  C31  SING N N 12 
450 C3  H3   SING N N 13 
450 C4  O4   SING N N 14 
450 C4  C5   SING N N 15 
450 C4  H4   SING N N 16 
450 O4  HO4  SING N N 17 
450 C5  O5   SING N N 18 
450 C5  C6   SING N N 19 
450 C5  H5   SING N N 20 
450 O5  HO5  SING N N 21 
450 C6  N7   SING N N 22 
450 C6  C61  SING N N 23 
450 C6  H6   SING N N 24 
450 N7  C7   SING N N 25 
450 C7  C70  SING N N 26 
450 C7  H71A SING N N 27 
450 C7  H72  SING N N 28 
450 C20 C21  DOUB Y N 29 
450 C20 C29  SING Y N 30 
450 C21 C22  SING Y N 31 
450 C21 H21  SING N N 32 
450 C22 C23  DOUB Y N 33 
450 C22 H22  SING N N 34 
450 C23 C28  SING Y N 35 
450 C23 H23  SING N N 36 
450 C28 N29  SING N N 37 
450 C28 C29  DOUB Y N 38 
450 N29 HN21 SING N N 39 
450 N29 HN22 SING N N 40 
450 C29 H29  SING N N 41 
450 C31 C32  SING N N 42 
450 C31 H311 SING N N 43 
450 C31 H312 SING N N 44 
450 C32 C33  DOUB Y N 45 
450 C32 C37  SING Y N 46 
450 C33 C34  SING Y N 47 
450 C33 H33  SING N N 48 
450 C34 C35  DOUB Y N 49 
450 C34 H34  SING N N 50 
450 C35 C36  SING Y N 51 
450 C35 H35  SING N N 52 
450 C36 C37  DOUB Y N 53 
450 C36 H36  SING N N 54 
450 C37 H37  SING N N 55 
450 C61 C62  SING N N 56 
450 C61 H611 SING N N 57 
450 C61 H612 SING N N 58 
450 C62 C63  DOUB Y N 59 
450 C62 C67  SING Y N 60 
450 C63 C64  SING Y N 61 
450 C63 H63  SING N N 62 
450 C64 C65  DOUB Y N 63 
450 C64 H64  SING N N 64 
450 C65 C66  SING Y N 65 
450 C65 H65  SING N N 66 
450 C66 C67  DOUB Y N 67 
450 C66 H66  SING N N 68 
450 C67 H67  SING N N 69 
450 C70 C71  DOUB Y N 70 
450 C70 C79  SING Y N 71 
450 C71 C72  SING Y N 72 
450 C71 H71  SING N N 73 
450 C72 N79  SING N N 74 
450 C72 C77  DOUB Y N 75 
450 N79 HN71 SING N N 76 
450 N79 HN72 SING N N 77 
450 C77 C78  SING Y N 78 
450 C77 H77  SING N N 79 
450 C78 C79  DOUB Y N 80 
450 C78 H78  SING N N 81 
450 C79 H79  SING N N 82 
# 
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 
450 SMILES           ACDLabs              10.04 OC2C(N(Cc1cccc(N)c1)C(O)N(C(C2O)Cc3ccccc3)Cc4cccc(N)c4)Cc5ccccc5                                                                                                                                          
450 InChI            InChI                1.02b InChI=1/C33H38N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-33,38-40H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1 
450 InChIKey         InChI                1.02b XGWVVCFTECTRQS-ZRTHHSRSBJ                                                                                                                                                                                 
450 SMILES_CANONICAL CACTVS               3.341 Nc1cccc(CN2[C@@H](O)N(Cc3cccc(N)c3)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]2Cc5ccccc5)c1                                                                                                                    
450 SMILES           CACTVS               3.341 Nc1cccc(CN2[CH](O)N(Cc3cccc(N)c3)[CH](Cc4ccccc4)[CH](O)[CH](O)[CH]2Cc5ccccc5)c1                                                                                                                           
450 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(N2Cc3cccc(c3)N)O)Cc4cccc(c4)N)Cc5ccccc5)O)O                                                                                                                      
450 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC2C(C(C(N(C(N2Cc3cccc(c3)N)O)Cc4cccc(c4)N)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 
450 "SYSTEMATIC NAME" ACDLabs              10.04 (4R,5S,6S,7R)-1,3-bis(3-aminobenzyl)-4,7-dibenzyl-1,3-diazepane-2,5,6-triol                  
450 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-bis(phenylmethyl)-1,3-diazepane-2,5,6-triol 
# 
