data_Q82
# 
_chem_comp.id                                    Q82 
_chem_comp.name                                  {[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS(4-HYDROXYMETHYL)METHYL]-4,7-BIS(PHENYLMETHYL)-2H-1,3-DIAZEPIN-2-YLIDENE]CYANAMIDE} 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H38 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Q8261 
_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                        590.711 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q82 
_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        1HVH 
_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 
Q82 N11  N11  N 0 1 N N N -7.733  14.499 28.218 -0.694 -2.210 -0.901 N11  Q82 1  
Q82 O4   O4   O 0 1 N N N -11.240 18.855 29.011 0.538  2.999  1.048  O4   Q82 2  
Q82 O5   O5   O 0 1 N N N -9.379  19.557 27.138 0.568  0.987  3.295  O5   Q82 3  
Q82 N7   N7   N 0 1 N N N -8.893  15.970 26.900 -0.167 -1.219 1.208  N7   Q82 4  
Q82 N2   N2   N 0 1 N N N -9.502  15.575 29.117 -0.655 0.092  -0.614 N2   Q82 5  
Q82 C1   C1   C 0 1 N N N -8.690  15.342 28.070 -0.514 -1.140 -0.146 C1   Q82 6  
Q82 C2   C2   C 0 1 N N N -9.432  14.721 30.312 -1.881 0.427  -1.345 C2   Q82 7  
Q82 C3   C3   C 0 1 N N R -10.591 16.549 29.045 0.361  1.135  -0.438 C3   Q82 8  
Q82 C4   C4   C 0 1 N N S -10.174 17.987 28.712 0.196  1.613  0.985  C4   Q82 9  
Q82 C5   C5   C 0 1 N N S -9.794  18.220 27.260 1.085  0.835  1.972  C5   Q82 10 
Q82 C6   C6   C 0 1 N N R -8.607  17.390 26.821 1.100  -0.655 1.599  C6   Q82 11 
Q82 C7   C7   C 0 1 N N N -9.346  15.293 25.675 -1.053 -1.854 2.187  C7   Q82 12 
Q82 C20  C20  C 0 1 Y N N -9.707  15.436 31.619 -1.684 0.145  -2.812 C20  Q82 13 
Q82 C21  C21  C 0 1 Y N N -8.825  16.408 32.080 -1.994 -1.100 -3.324 C21  Q82 14 
Q82 C22  C22  C 0 1 Y N N -8.971  16.929 33.362 -1.813 -1.358 -4.670 C22  Q82 15 
Q82 C23  C23  C 0 1 Y N N -10.062 16.430 34.230 -1.323 -0.371 -5.504 C23  Q82 16 
Q82 C24  C24  C 0 1 Y N N -10.921 15.460 33.728 -1.013 0.875  -4.992 C24  Q82 17 
Q82 C25  C25  C 0 1 Y N N -10.726 14.966 32.449 -1.198 1.134  -3.646 C25  Q82 18 
Q82 C31  C31  C 0 1 N N N -11.647 15.910 28.129 1.761  0.555  -0.645 C31  Q82 19 
Q82 C32  C32  C 0 1 Y N N -12.298 14.700 28.769 2.285  0.974  -1.994 C32  Q82 20 
Q82 C33  C33  C 0 1 Y N N -12.053 13.385 28.383 3.004  2.148  -2.122 C33  Q82 21 
Q82 C34  C34  C 0 1 Y N N -12.689 12.255 28.883 3.485  2.532  -3.360 C34  Q82 22 
Q82 C35  C35  C 0 1 Y N N -13.666 12.432 29.847 3.246  1.743  -4.469 C35  Q82 23 
Q82 C36  C36  C 0 1 Y N N -13.949 13.729 30.265 2.528  0.569  -4.341 C36  Q82 24 
Q82 C37  C37  C 0 1 Y N N -13.286 14.848 29.747 2.051  0.182  -3.103 C37  Q82 25 
Q82 C61  C61  C 0 1 N N N -7.365  17.634 27.683 1.621  -1.440 2.804  C61  Q82 26 
Q82 C62  C62  C 0 1 Y N N -6.191  18.103 26.858 3.031  -1.007 3.114  C62  Q82 27 
Q82 C63  C63  C 0 1 Y N N -6.383  19.085 25.894 3.258  -0.015 4.050  C63  Q82 28 
Q82 C64  C64  C 0 1 Y N N -5.450  19.249 24.874 4.551  0.382  4.335  C64  Q82 29 
Q82 C65  C65  C 0 1 Y N N -4.321  18.438 24.828 5.617  -0.211 3.684  C65  Q82 30 
Q82 C66  C66  C 0 1 Y N N -4.124  17.453 25.789 5.389  -1.203 2.749  C66  Q82 31 
Q82 C67  C67  C 0 1 Y N N -5.059  17.289 26.807 4.096  -1.604 2.467  C67  Q82 32 
Q82 C70  C70  C 0 1 Y N N -8.773  15.814 24.355 -2.086 -0.859 2.649  C70  Q82 33 
Q82 C71  C71  C 0 1 Y N N -7.524  16.130 24.172 -3.289 -0.750 1.976  C71  Q82 34 
Q82 C72  C72  C 0 1 Y N N -6.991  16.600 22.974 -4.237 0.162  2.400  C72  Q82 35 
Q82 C73  C73  C 0 1 Y N N -7.884  16.753 21.811 -3.983 0.964  3.496  C73  Q82 36 
Q82 C74  C74  C 0 1 Y N N -9.213  16.415 22.024 -2.778 0.858  4.166  C74  Q82 37 
Q82 C75  C75  C 0 1 Y N N -9.646  15.948 23.268 -1.832 -0.056 3.745  C75  Q82 38 
Q82 C12  C12  C 0 1 N N N -7.145  13.959 27.200 -0.536 -3.447 -0.371 C12  Q82 39 
Q82 N13  N13  N 0 1 N N N -6.626  13.456 26.281 -0.404 -4.484 0.072  N13  Q82 40 
Q82 C76  C76  C 0 1 N N N -7.398  17.257 20.484 -5.017 1.958  3.958  C76  Q82 41 
Q82 C26  C26  C 0 1 N N N -10.249 16.968 35.620 -1.125 -0.653 -6.971 C26  Q82 42 
Q82 O76  O76  O 0 1 N N N -5.989  17.172 20.332 -5.881 1.338  4.912  O76  Q82 43 
Q82 O26  O26  O 0 1 N N N -11.268 16.295 36.351 -2.320 -0.327 -7.684 O26  Q82 44 
Q82 HO4  HO4  H 0 1 N N N -10.981 19.745 28.804 0.379  3.285  1.958  HO4  Q82 45 
Q82 HO5  HO5  H 0 1 N N N -9.141  19.702 26.229 0.575  1.934  3.491  HO5  Q82 46 
Q82 H21A 1H2  H 0 0 N N N -10.111 13.843 30.200 -2.705 -0.176 -0.966 H21A Q82 47 
Q82 H22A 2H2  H 0 0 N N N -8.448  14.198 30.356 -2.110 1.483  -1.205 H22A Q82 48 
Q82 H3   H3   H 0 1 N N N -11.025 16.739 30.053 0.186  1.955  -1.135 H3   Q82 49 
Q82 H4   H4   H 0 1 N N N -9.264  18.182 29.326 -0.846 1.493  1.279  H4   Q82 50 
Q82 H5   H5   H 0 1 N N N -10.681 17.952 26.640 2.101  1.228  1.932  H5   Q82 51 
Q82 H6   H6   H 0 1 N N N -8.409  17.704 25.769 1.802  -0.793 0.776  H6   Q82 52 
Q82 H71A 1H7  H 0 0 N N N -9.156  14.197 25.759 -0.467 -2.192 3.042  H71A Q82 53 
Q82 H72A 2H7  H 0 0 N N N -10.460 15.303 25.630 -1.550 -2.708 1.727  H72A Q82 54 
Q82 H21  H21  H 0 1 N N N -8.009  16.765 31.428 -2.377 -1.871 -2.673 H21  Q82 55 
Q82 H22  H22  H 0 1 N N N -8.252  17.704 33.676 -2.055 -2.332 -5.070 H22  Q82 56 
Q82 H24  H24  H 0 1 N N N -11.755 15.083 34.343 -0.630 1.646  -5.643 H24  Q82 57 
Q82 H25  H25  H 0 1 N N N -11.401 14.175 32.080 -0.956 2.108  -3.246 H25  Q82 58 
Q82 H311 1H31 H 0 0 N N N -12.409 16.657 27.808 2.427  0.926  0.134  H311 Q82 59 
Q82 H312 2H31 H 0 0 N N N -11.217 15.657 27.131 1.715  -0.532 -0.595 H312 Q82 60 
Q82 H33  H33  H 0 1 N N N -11.283 13.223 27.609 3.190  2.764  -1.255 H33  Q82 61 
Q82 H34  H34  H 0 1 N N N -12.425 11.245 28.524 4.046  3.450  -3.460 H34  Q82 62 
Q82 H35  H35  H 0 1 N N N -14.202 11.565 30.269 3.621  2.044  -5.437 H35  Q82 63 
Q82 H36  H36  H 0 1 N N N -14.726 13.875 31.033 2.342  -0.047 -5.208 H36  Q82 64 
Q82 H37  H37  H 0 1 N N N -13.544 15.855 30.112 1.490  -0.734 -3.002 H37  Q82 65 
Q82 H611 1H61 H 0 0 N N N -7.582  18.341 28.516 0.984  -1.248 3.667  H611 Q82 66 
Q82 H612 2H61 H 0 0 N N N -7.104  16.731 28.282 1.611  -2.506 2.575  H612 Q82 67 
Q82 H63  H63  H 0 1 N N N -7.274  19.733 25.938 2.426  0.448  4.559  H63  Q82 68 
Q82 H64  H64  H 0 1 N N N -5.605  20.021 24.102 4.729  1.157  5.066  H64  Q82 69 
Q82 H65  H65  H 0 1 N N N -3.577  18.576 24.024 6.627  0.099  3.906  H65  Q82 70 
Q82 H66  H66  H 0 1 N N N -3.231  16.806 25.744 6.221  -1.667 2.240  H66  Q82 71 
Q82 H67  H67  H 0 1 N N N -4.902  16.512 27.574 3.918  -2.379 1.737  H67  Q82 72 
Q82 H71  H71  H 0 1 N N N -6.893  15.994 25.066 -3.488 -1.377 1.120  H71  Q82 73 
Q82 H72  H72  H 0 1 N N N -5.914  16.839 22.947 -5.177 0.247  1.874  H72  Q82 74 
Q82 H74  H74  H 0 1 N N N -9.933  16.518 21.195 -2.579 1.485  5.022  H74  Q82 75 
Q82 H75  H75  H 0 1 N N N -10.707 15.677 23.395 -0.892 -0.141 4.270  H75  Q82 76 
Q82 H761 1H76 H 0 0 N N N -7.918  16.735 19.647 -5.603 2.297  3.104  H761 Q82 77 
Q82 H762 2H76 H 0 0 N N N -7.753  18.297 20.301 -4.520 2.812  4.419  H762 Q82 78 
Q82 H261 1H26 H 0 0 N N N -9.285  16.957 36.181 -0.300 -0.049 -7.349 H261 Q82 79 
Q82 H262 2H26 H 0 0 N N N -10.437 18.066 35.597 -0.895 -1.709 -7.110 H262 Q82 80 
Q82 H76  H76  H 0 1 N N N -5.681  17.491 19.491 -6.526 2.007  5.182  H76  Q82 81 
Q82 HO6  HO6  H 0 1 N N N -11.386 16.635 37.230 -2.151 -0.522 -8.616 HO6  Q82 82 
# 
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 
Q82 N11 C1   DOUB N N 1  
Q82 N11 C12  SING N N 2  
Q82 O4  C4   SING N N 3  
Q82 O4  HO4  SING N N 4  
Q82 O5  C5   SING N N 5  
Q82 O5  HO5  SING N N 6  
Q82 N7  C1   SING N N 7  
Q82 N7  C6   SING N N 8  
Q82 N7  C7   SING N N 9  
Q82 N2  C1   SING N N 10 
Q82 N2  C2   SING N N 11 
Q82 N2  C3   SING N N 12 
Q82 C2  C20  SING N N 13 
Q82 C2  H21A SING N N 14 
Q82 C2  H22A SING N N 15 
Q82 C3  C4   SING N N 16 
Q82 C3  C31  SING N N 17 
Q82 C3  H3   SING N N 18 
Q82 C4  C5   SING N N 19 
Q82 C4  H4   SING N N 20 
Q82 C5  C6   SING N N 21 
Q82 C5  H5   SING N N 22 
Q82 C6  C61  SING N N 23 
Q82 C6  H6   SING N N 24 
Q82 C7  C70  SING N N 25 
Q82 C7  H71A SING N N 26 
Q82 C7  H72A SING N N 27 
Q82 C20 C21  DOUB Y N 28 
Q82 C20 C25  SING Y N 29 
Q82 C21 C22  SING Y N 30 
Q82 C21 H21  SING N N 31 
Q82 C22 C23  DOUB Y N 32 
Q82 C22 H22  SING N N 33 
Q82 C23 C24  SING Y N 34 
Q82 C23 C26  SING N N 35 
Q82 C24 C25  DOUB Y N 36 
Q82 C24 H24  SING N N 37 
Q82 C25 H25  SING N N 38 
Q82 C31 C32  SING N N 39 
Q82 C31 H311 SING N N 40 
Q82 C31 H312 SING N N 41 
Q82 C32 C33  DOUB Y N 42 
Q82 C32 C37  SING Y N 43 
Q82 C33 C34  SING Y N 44 
Q82 C33 H33  SING N N 45 
Q82 C34 C35  DOUB Y N 46 
Q82 C34 H34  SING N N 47 
Q82 C35 C36  SING Y N 48 
Q82 C35 H35  SING N N 49 
Q82 C36 C37  DOUB Y N 50 
Q82 C36 H36  SING N N 51 
Q82 C37 H37  SING N N 52 
Q82 C61 C62  SING N N 53 
Q82 C61 H611 SING N N 54 
Q82 C61 H612 SING N N 55 
Q82 C62 C63  DOUB Y N 56 
Q82 C62 C67  SING Y N 57 
Q82 C63 C64  SING Y N 58 
Q82 C63 H63  SING N N 59 
Q82 C64 C65  DOUB Y N 60 
Q82 C64 H64  SING N N 61 
Q82 C65 C66  SING Y N 62 
Q82 C65 H65  SING N N 63 
Q82 C66 C67  DOUB Y N 64 
Q82 C66 H66  SING N N 65 
Q82 C67 H67  SING N N 66 
Q82 C70 C71  DOUB Y N 67 
Q82 C70 C75  SING Y N 68 
Q82 C71 C72  SING Y N 69 
Q82 C71 H71  SING N N 70 
Q82 C72 C73  DOUB Y N 71 
Q82 C72 H72  SING N N 72 
Q82 C73 C74  SING Y N 73 
Q82 C73 C76  SING N N 74 
Q82 C74 C75  DOUB Y N 75 
Q82 C74 H74  SING N N 76 
Q82 C75 H75  SING N N 77 
Q82 C12 N13  TRIP N N 78 
Q82 C76 O76  SING N N 79 
Q82 C76 H761 SING N N 80 
Q82 C76 H762 SING N N 81 
Q82 C26 O26  SING N N 82 
Q82 C26 H261 SING N N 83 
Q82 C26 H262 SING N N 84 
Q82 O76 H76  SING N N 85 
Q82 O26 HO6  SING N N 86 
# 
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 
Q82 SMILES           ACDLabs              10.04 N#C\N=C1\N(C(C(O)C(O)C(N1Cc2ccc(cc2)CO)Cc3ccccc3)Cc4ccccc4)Cc5ccc(cc5)CO 
Q82 InChI            InChI                1.02b 
InChI=1/C36H38N4O4/c37-25-38-36-39(21-28-11-15-30(23-41)16-12-28)32(19-26-7-3-1-4-8-26)34(43)35(44)33(20-27-9-5-2-6-10-27)40(36)22-29-13-17-31(24-42)18-14-29/h1-18,32-35,41-44H,19-24H2/t32-,33-,34+,35+/m1/s1 
Q82 InChIKey         InChI                1.02b VLCZFBGXHAKRLP-WDKGQIBQBW 
Q82 SMILES_CANONICAL CACTVS               3.341 OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC#N)cc1 
Q82 SMILES           CACTVS               3.341 OCc1ccc(CN2[CH](Cc3ccccc3)[CH](O)[CH](O)[CH](Cc4ccccc4)N(Cc5ccc(CO)cc5)C2=NC#N)cc1 
Q82 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=NC#N)N2Cc3ccc(cc3)CO)Cc4ccc(cc4)CO)Cc5ccccc5)O)O 
Q82 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC2C(C(C(N(C(=NC#N)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 
Q82 "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-ylidene}cyanamide                  
Q82 "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-ylidene]cyanamide 
# 
