data_AH1
# 
_chem_comp.id                                    AH1 
_chem_comp.name                                  AHA001 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C33 H34 N2 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(4R,5S, 6S, 7R)-1,3-DIBENZYL-4,7-BIS(PHENOXYMETHYL)-5,6-DIHYDROXY-1,3 DIAZEPAN-2-ONE" 
_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                        538.633 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AH1 
_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        1AJX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
AH1 N01  N01  N 0 1 N N N 11.741 23.343 5.989  0.805  -0.656 -0.018 N01  AH1 1  
AH1 C02  C02  C 0 1 N N N 12.265 22.028 6.051  0.274  -1.190 1.093  C02  AH1 2  
AH1 N03  N03  N 0 1 N N N 13.507 21.739 5.638  -0.776 -0.732 1.754  N03  AH1 3  
AH1 C04  C04  C 0 1 N N R 14.652 22.663 5.760  -1.441 0.534  1.465  C04  AH1 4  
AH1 C05  C05  C 0 1 N N S 14.574 23.829 4.674  -0.413 1.647  1.219  C05  AH1 5  
AH1 C06  C06  C 0 1 N N S 13.431 24.851 4.942  0.061  1.675  -0.225 C06  AH1 6  
AH1 C07  C07  C 0 1 N N R 11.994 24.268 4.839  0.049  0.287  -0.843 C07  AH1 7  
AH1 C08  C08  C 0 1 N N N 10.453 23.612 6.669  2.167  -1.025 -0.414 C08  AH1 8  
AH1 C09  C09  C 0 1 Y N N 10.285 24.954 7.281  3.149  -0.070 0.214  C09  AH1 9  
AH1 C10  C10  C 0 1 Y N N 9.180  25.737 6.968  3.683  -0.348 1.459  C10  AH1 10 
AH1 C11  C11  C 0 1 Y N N 9.039  27.011 7.522  4.584  0.526  2.036  C11  AH1 11 
AH1 C12  C12  C 0 1 Y N N 10.011 27.526 8.396  4.951  1.680  1.368  C12  AH1 12 
AH1 C13  C13  C 0 1 Y N N 11.100 26.732 8.696  4.418  1.957  0.123  C13  AH1 13 
AH1 C14  C14  C 0 1 Y N N 11.227 25.436 8.130  3.520  1.079  -0.455 C14  AH1 14 
AH1 O15  O15  O 0 1 N N N 11.549 21.091 6.503  0.810  -2.188 1.535  O15  AH1 15 
AH1 C16  C16  C 0 1 N N N 13.925 20.389 5.492  -1.307 -1.548 2.849  C16  AH1 16 
AH1 C17  C17  C 0 1 Y N N 14.841 19.956 4.360  -0.626 -1.164 4.137  C17  AH1 17 
AH1 C18  C18  C 0 1 Y N N 16.112 19.365 4.620  -1.161 -0.166 4.931  C18  AH1 18 
AH1 C19  C19  C 0 1 Y N N 16.890 18.931 3.539  -0.536 0.185  6.112  C19  AH1 19 
AH1 C20  C20  C 0 1 Y N N 16.459 19.059 2.217  0.622  -0.460 6.501  C20  AH1 20 
AH1 C21  C21  C 0 1 Y N N 15.222 19.650 1.938  1.156  -1.459 5.708  C21  AH1 21 
AH1 C22  C22  C 0 1 Y N N 14.399 20.099 3.000  0.529  -1.814 4.528  C22  AH1 22 
AH1 C23  C23  C 0 1 N N N 14.603 23.293 7.116  -2.308 0.374  0.214  C23  AH1 23 
AH1 O24  O24  O 0 1 N N N 14.744 22.495 8.337  -3.687 0.482  0.573  O24  AH1 24 
AH1 C25  C25  C 0 1 Y N N 15.782 21.774 8.660  -4.403 0.333  -0.571 C25  AH1 25 
AH1 C26  C26  C 0 1 Y N N 15.625 20.603 9.466  -5.789 0.391  -0.536 C26  AH1 26 
AH1 C27  C27  C 0 1 Y N N 16.778 19.855 9.822  -6.515 0.239  -1.701 C27  AH1 27 
AH1 C28  C28  C 0 1 Y N N 18.069 20.270 9.368  -5.862 0.030  -2.902 C28  AH1 28 
AH1 C29  C29  C 0 1 Y N N 18.226 21.418 8.555  -4.482 -0.028 -2.939 C29  AH1 29 
AH1 C30  C30  C 0 1 Y N N 17.084 22.167 8.209  -3.750 0.128  -1.778 C30  AH1 30 
AH1 O31  O31  O 0 1 N N N 15.746 24.539 4.742  -1.007 2.907  1.537  O31  AH1 31 
AH1 O32  O32  O 0 1 N N N 13.550 25.840 3.984  1.392  2.193  -0.269 O32  AH1 32 
AH1 C33  C33  C 0 1 N N N 11.832 23.452 3.515  0.679  0.350  -2.236 C33  AH1 33 
AH1 O34  O34  O 0 1 N N N 10.461 23.135 3.063  0.671  -0.952 -2.822 O34  AH1 34 
AH1 C35  C35  C 0 1 Y N N 9.524  24.083 2.747  1.240  -0.834 -4.051 C35  AH1 35 
AH1 C36  C36  C 0 1 Y N N 9.909  25.327 2.231  1.372  -1.949 -4.866 C36  AH1 36 
AH1 C37  C37  C 0 1 Y N N 8.945  26.310 1.880  1.950  -1.826 -6.114 C37  AH1 37 
AH1 C38  C38  C 0 1 Y N N 7.565  26.060 2.052  2.398  -0.593 -6.552 C38  AH1 38 
AH1 C39  C39  C 0 1 Y N N 7.175  24.809 2.588  2.268  0.519  -5.741 C39  AH1 39 
AH1 C40  C40  C 0 1 Y N N 8.171  23.826 2.927  1.684  0.402  -4.494 C40  AH1 40 
AH1 H04  H04  H 0 1 N N N 15.592 22.085 5.603  -2.075 0.807  2.309  H04  AH1 41 
AH1 H05  H05  H 0 1 N N N 14.389 23.344 3.687  0.445  1.486  1.871  H05  AH1 42 
AH1 H06  H06  H 0 1 N N N 13.548 25.207 5.992  -0.593 2.328  -0.802 H06  AH1 43 
AH1 H07  H07  H 0 1 N N N 11.270 25.116 4.852  -0.980 -0.057 -0.931 H07  AH1 44 
AH1 H081 1H08 H 0 0 N N N 9.611  23.415 5.964  2.380  -2.040 -0.077 H081 AH1 45 
AH1 H082 2H08 H 0 0 N N N 10.265 22.825 7.437  2.256  -0.975 -1.499 H082 AH1 46 
AH1 H10  H10  H 0 1 N N N 8.413  25.346 6.278  3.396  -1.249 1.981  H10  AH1 47 
AH1 H11  H11  H 0 1 N N N 8.152  27.615 7.267  5.000  0.310  3.008  H11  AH1 48 
AH1 H12  H12  H 0 1 N N N 9.921  28.532 8.837  5.654  2.364  1.819  H12  AH1 49 
AH1 H13  H13  H 0 1 N N N 11.864 27.130 9.384  4.705  2.858  -0.398 H13  AH1 50 
AH1 H14  H14  H 0 1 N N N 12.085 24.782 8.357  3.104  1.296  -1.427 H14  AH1 51 
AH1 H161 1H16 H 0 0 N N N 14.393 20.070 6.452  -2.380 -1.380 2.940  H161 AH1 52 
AH1 H162 2H16 H 0 0 N N N 13.011 19.750 5.456  -1.121 -2.601 2.639  H162 AH1 53 
AH1 H18  H18  H 0 1 N N N 16.490 19.244 5.649  -2.066 0.338  4.627  H18  AH1 54 
AH1 H19  H19  H 0 1 N N N 17.874 18.473 3.735  -0.953 0.965  6.732  H19  AH1 55 
AH1 H20  H20  H 0 1 N N N 17.095 18.693 1.393  1.110  -0.184 7.424  H20  AH1 56 
AH1 H21  H21  H 0 1 N N N 14.898 19.761 0.889  2.061  -1.963 6.011  H21  AH1 57 
AH1 H22  H22  H 0 1 N N N 13.422 20.556 2.769  0.946  -2.594 3.909  H22  AH1 58 
AH1 H231 1H23 H 0 0 N N N 15.368 24.103 7.145  -2.057 1.156  -0.503 H231 AH1 59 
AH1 H232 2H23 H 0 0 N N N 13.652 23.870 7.191  -2.124 -0.602 -0.232 H232 AH1 60 
AH1 H26  H26  H 0 1 N N N 14.627 20.280 9.808  -6.300 0.554  0.401  H26  AH1 61 
AH1 H27  H27  H 0 1 N N N 16.671 18.954 10.449 -7.594 0.284  -1.674 H27  AH1 62 
AH1 H28  H28  H 0 1 N N N 18.964 19.691 9.651  -6.432 -0.088 -3.812 H28  AH1 63 
AH1 H29  H29  H 0 1 N N N 19.223 21.724 8.196  -3.974 -0.192 -3.878 H29  AH1 64 
AH1 H30  H30  H 0 1 N N N 17.209 23.065 7.581  -2.672 0.083  -1.808 H30  AH1 65 
AH1 HO1  HO1  H 0 1 N N N 15.699 25.233 4.095  -0.329 3.580  1.391  HO1  AH1 66 
AH1 HO2  HO2  H 0 1 N N N 12.852 26.463 4.147  1.357  3.086  0.101  HO2  AH1 67 
AH1 H331 1H33 H 0 0 N N N 12.377 23.973 2.694  0.107  1.034  -2.863 H331 AH1 68 
AH1 H332 2H33 H 0 0 N N N 12.420 22.507 3.592  1.707  0.705  -2.154 H332 AH1 69 
AH1 H36  H36  H 0 1 N N N 10.984 25.535 2.099  1.023  -2.912 -4.524 H36  AH1 70 
AH1 H37  H37  H 0 1 N N N 9.272  27.279 1.468  2.053  -2.694 -6.749 H37  AH1 71 
AH1 H38  H38  H 0 1 N N N 6.814  26.819 1.775  2.850  -0.499 -7.528 H38  AH1 72 
AH1 H39  H39  H 0 1 N N N 6.102  24.601 2.740  2.619  1.481  -6.085 H39  AH1 73 
AH1 H40  H40  H 0 1 N N N 7.887  22.842 3.338  1.583  1.272  -3.862 H40  AH1 74 
# 
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 
AH1 N01 C02  SING N N 1  
AH1 N01 C07  SING N N 2  
AH1 N01 C08  SING N N 3  
AH1 C02 N03  SING N N 4  
AH1 C02 O15  DOUB N N 5  
AH1 N03 C04  SING N N 6  
AH1 N03 C16  SING N N 7  
AH1 C04 C05  SING N N 8  
AH1 C04 C23  SING N N 9  
AH1 C04 H04  SING N N 10 
AH1 C05 C06  SING N N 11 
AH1 C05 O31  SING N N 12 
AH1 C05 H05  SING N N 13 
AH1 C06 C07  SING N N 14 
AH1 C06 O32  SING N N 15 
AH1 C06 H06  SING N N 16 
AH1 C07 C33  SING N N 17 
AH1 C07 H07  SING N N 18 
AH1 C08 C09  SING N N 19 
AH1 C08 H081 SING N N 20 
AH1 C08 H082 SING N N 21 
AH1 C09 C10  DOUB Y N 22 
AH1 C09 C14  SING Y N 23 
AH1 C10 C11  SING Y N 24 
AH1 C10 H10  SING N N 25 
AH1 C11 C12  DOUB Y N 26 
AH1 C11 H11  SING N N 27 
AH1 C12 C13  SING Y N 28 
AH1 C12 H12  SING N N 29 
AH1 C13 C14  DOUB Y N 30 
AH1 C13 H13  SING N N 31 
AH1 C14 H14  SING N N 32 
AH1 C16 C17  SING N N 33 
AH1 C16 H161 SING N N 34 
AH1 C16 H162 SING N N 35 
AH1 C17 C18  DOUB Y N 36 
AH1 C17 C22  SING Y N 37 
AH1 C18 C19  SING Y N 38 
AH1 C18 H18  SING N N 39 
AH1 C19 C20  DOUB Y N 40 
AH1 C19 H19  SING N N 41 
AH1 C20 C21  SING Y N 42 
AH1 C20 H20  SING N N 43 
AH1 C21 C22  DOUB Y N 44 
AH1 C21 H21  SING N N 45 
AH1 C22 H22  SING N N 46 
AH1 C23 O24  SING N N 47 
AH1 C23 H231 SING N N 48 
AH1 C23 H232 SING N N 49 
AH1 O24 C25  SING N N 50 
AH1 C25 C26  DOUB Y N 51 
AH1 C25 C30  SING Y N 52 
AH1 C26 C27  SING Y N 53 
AH1 C26 H26  SING N N 54 
AH1 C27 C28  DOUB Y N 55 
AH1 C27 H27  SING N N 56 
AH1 C28 C29  SING Y N 57 
AH1 C28 H28  SING N N 58 
AH1 C29 C30  DOUB Y N 59 
AH1 C29 H29  SING N N 60 
AH1 C30 H30  SING N N 61 
AH1 O31 HO1  SING N N 62 
AH1 O32 HO2  SING N N 63 
AH1 C33 O34  SING N N 64 
AH1 C33 H331 SING N N 65 
AH1 C33 H332 SING N N 66 
AH1 O34 C35  SING N N 67 
AH1 C35 C36  DOUB Y N 68 
AH1 C35 C40  SING Y N 69 
AH1 C36 C37  SING Y N 70 
AH1 C36 H36  SING N N 71 
AH1 C37 C38  DOUB Y N 72 
AH1 C37 H37  SING N N 73 
AH1 C38 C39  SING Y N 74 
AH1 C38 H38  SING N N 75 
AH1 C39 C40  DOUB Y N 76 
AH1 C39 H39  SING N N 77 
AH1 C40 H40  SING N N 78 
# 
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 
AH1 SMILES           ACDLabs              10.04 O=C1N(C(C(O)C(O)C(N1Cc2ccccc2)COc3ccccc3)COc4ccccc4)Cc5ccccc5                                                                                                                                       
AH1 InChI            InChI                1.02b InChI=1/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m1/s1 
AH1 InChIKey         InChI                1.02b SQBOSZXDOHQFAA-ZRTHHSRSBM                                                                                                                                                                           
AH1 SMILES_CANONICAL CACTVS               3.341 O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4ccccc4)[C@@H]1COc5ccccc5                                                                                                                   
AH1 SMILES           CACTVS               3.341 O[CH]1[CH](O)[CH](COc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4ccccc4)[CH]1COc5ccccc5                                                                                                                           
AH1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5                                                                                                                   
AH1 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CN2C(C(C(C(N(C2=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5                                                                                                                                     
# 
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 
AH1 "SYSTEMATIC NAME" ACDLabs              10.04 (4R,5S,6S,7R)-1,3-dibenzyl-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-diazepan-2-one          
AH1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4R,5S,6S,7R)-5,6-dihydroxy-4,7-bis(phenoxymethyl)-1,3-bis(phenylmethyl)-1,3-diazepan-2-one 
# 
