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 2021-03-13 _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 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" AH1 InChI InChI 1.03 "InChI=1S/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 1.03 SQBOSZXDOHQFAA-ZRTHHSRSSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AH1 "Create component" 1999-07-08 PDBJ AH1 "Modify descriptor" 2011-06-04 RCSB AH1 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AH1 _pdbx_chem_comp_synonyms.name "(4R,5S, 6S, 7R)-1,3-DIBENZYL-4,7-BIS(PHENOXYMETHYL)-5,6-DIHYDROXY-1,3 DIAZEPAN-2-ONE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##