data_AHF # _chem_comp.id AHF _chem_comp.name "2-[4-(HYDROXY-METHOXY-METHYL)-BENZYL]-7-(4-HYDROXYMETHYL-BENZYL)-1,1-DIOXO-3,6-BIS-PHENOXYMETHYL-1LAMBDA6-[1,2,7]THIADIAZEPANE-4,5-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H40 N2 O9 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-11-02 _chem_comp.pdbx_modified_date 2011-06-04 _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 664.765 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AHF _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 1G35 _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 AHF N01 N01 N 0 1 N N N 11.594 23.922 6.163 -0.107 1.027 -1.547 N01 AHF 1 AHF S02 S02 S 0 1 N N N 11.941 22.288 6.477 -0.427 2.064 -0.272 S02 AHF 2 AHF N03 N03 N 0 1 N N N 13.610 22.422 6.259 -0.587 1.113 1.091 N03 AHF 3 AHF C04 C04 C 0 1 N N R 14.023 22.301 4.841 -1.276 -0.154 0.998 C04 AHF 4 AHF C05 C05 C 0 1 N N S 14.158 23.776 4.298 -0.315 -1.275 0.605 C05 AHF 5 AHF C06 C06 C 0 1 N N S 13.187 24.863 4.869 -0.025 -1.320 -0.841 C06 AHF 6 AHF C07 C07 C 0 1 N N R 11.681 24.634 4.856 0.760 -0.110 -1.342 C07 AHF 7 AHF C08 C08 C 0 1 N N N 10.312 24.239 6.727 -0.707 1.271 -2.861 C08 AHF 8 AHF C09 C09 C 0 1 Y N N 9.736 25.450 7.351 -1.948 0.430 -3.011 C09 AHF 9 AHF C10 C10 C 0 1 Y N N 8.341 25.748 7.178 -3.108 0.785 -2.347 C10 AHF 10 AHF C11 C11 C 0 1 Y N N 7.767 26.912 7.771 -4.247 0.013 -2.484 C11 AHF 11 AHF C12 C12 C 0 1 Y N N 8.614 27.816 8.567 -4.226 -1.112 -3.286 C12 AHF 12 AHF C13 C13 C 0 1 Y N N 10.049 27.518 8.751 -3.067 -1.466 -3.951 C13 AHF 13 AHF C14 C14 C 0 1 Y N N 10.601 26.326 8.135 -1.929 -0.692 -3.817 C14 AHF 14 AHF O15 O15 O 0 1 N N N 11.308 21.469 5.461 -1.715 2.608 -0.528 O15 AHF 15 AHF O16 O16 O 0 1 N N N 15.016 20.468 3.576 -2.833 0.539 2.711 O16 AHF 16 AHF C17 C17 C 0 1 Y N N 15.955 19.495 3.261 -3.355 0.192 3.917 C17 AHF 17 AHF C18 C18 C 0 1 Y N N 16.157 19.120 1.877 -4.298 1.007 4.526 C18 AHF 18 AHF C19 C19 C 0 1 Y N N 17.149 18.094 1.523 -4.828 0.652 5.751 C19 AHF 19 AHF C20 C20 C 0 1 Y N N 17.943 17.441 2.564 -4.419 -0.513 6.371 C20 AHF 20 AHF C21 C21 C 0 1 Y N N 17.753 17.801 3.951 -3.479 -1.327 5.766 C21 AHF 21 AHF C22 C22 C 0 1 Y N N 16.762 18.825 4.305 -2.951 -0.980 4.538 C22 AHF 22 AHF C23 C23 C 0 1 N N N 14.508 22.802 7.411 -0.040 1.563 2.374 C23 AHF 23 AHF C24 C24 C 0 1 Y N N 15.413 21.902 8.178 1.317 0.944 2.585 C24 AHF 24 AHF C25 C25 C 0 1 Y N N 14.881 20.953 9.143 2.405 1.401 1.866 C25 AHF 25 AHF C26 C26 C 0 1 Y N N 15.805 20.076 9.902 3.650 0.833 2.061 C26 AHF 26 AHF C27 C27 C 0 1 Y N N 17.270 20.160 9.687 3.807 -0.191 2.975 C27 AHF 27 AHF C28 C28 C 0 1 Y N N 17.794 21.132 8.698 2.717 -0.652 3.691 C28 AHF 28 AHF C29 C29 C 0 1 Y N N 16.863 21.990 7.957 1.473 -0.081 3.499 C29 AHF 29 AHF O30 O30 O 0 1 N N N 15.424 24.325 4.512 0.914 -1.092 1.310 O30 AHF 30 AHF O31 O31 O 0 1 N N N 13.421 26.016 4.176 -1.262 -1.386 -1.554 O31 AHF 31 AHF C32 C32 C 0 1 N N N 11.127 23.823 3.607 1.439 -0.466 -2.666 C32 AHF 32 AHF O33 O33 O 0 1 N N N 9.707 23.725 3.747 2.177 0.660 -3.141 O33 AHF 33 AHF C34 C34 C 0 1 Y N N 8.769 24.460 3.176 2.755 0.286 -4.313 C34 AHF 34 AHF C35 C35 C 0 1 Y N N 9.091 25.556 2.241 3.544 1.185 -5.017 C35 AHF 35 AHF C36 C36 C 0 1 Y N N 8.040 26.337 1.634 4.130 0.802 -6.208 C36 AHF 36 AHF C37 C37 C 0 1 Y N N 6.659 26.034 1.953 3.931 -0.474 -6.699 C37 AHF 37 AHF C38 C38 C 0 1 Y N N 6.338 24.961 2.870 3.145 -1.371 -6.000 C38 AHF 38 AHF C39 C39 C 0 1 Y N N 7.395 24.177 3.479 2.561 -0.995 -4.805 C39 AHF 39 AHF O40 O40 O 0 1 N N N 11.737 22.006 7.833 0.761 2.817 -0.076 O40 AHF 40 AHF C41 C41 C 0 1 N N N 15.336 21.479 4.610 -1.904 -0.486 2.353 C41 AHF 41 AHF C42 C42 C 0 1 N N S 18.106 19.372 10.374 5.164 -0.811 3.187 C42 AHF 42 AHF O43 O43 O 0 1 N N N 17.702 18.805 11.552 5.069 -1.840 4.174 O43 AHF 43 AHF O44 O44 O 0 1 N N N 19.341 19.148 9.916 6.081 0.191 3.632 O44 AHF 44 AHF C45 C45 C 0 1 N N N 18.540 18.000 12.286 6.381 -2.385 4.329 C45 AHF 45 AHF C46 C46 C 0 1 N N N 8.147 28.853 9.111 -5.467 -1.954 -3.435 C46 AHF 46 AHF O47 O47 O 0 1 N N N 7.648 29.675 8.176 -6.238 -1.474 -4.539 O47 AHF 47 AHF H04 H04 H 0 1 N N N 13.253 21.714 4.286 -2.063 -0.079 0.248 H04 AHF 48 AHF H05 H05 H 0 1 N N N 13.908 23.586 3.227 -0.750 -2.229 0.904 H05 AHF 49 AHF H06 H06 H 0 1 N N N 13.430 24.863 5.957 0.547 -2.222 -1.055 H06 AHF 50 AHF H07 H07 H 0 1 N N N 11.048 25.545 4.748 1.523 0.148 -0.608 H07 AHF 51 AHF H082 2H08 H 0 0 N N N 9.594 23.994 5.909 -0.970 2.326 -2.950 H082 AHF 52 AHF H081 1H08 H 0 0 N N N 10.155 23.444 7.493 0.006 1.007 -3.641 H081 AHF 53 AHF H10 H10 H 0 1 N N N 7.702 25.074 6.582 -3.124 1.665 -1.721 H10 AHF 54 AHF H11 H11 H 0 1 N N N 6.692 27.108 7.617 -5.152 0.290 -1.965 H11 AHF 55 AHF H13 H13 H 0 1 N N N 10.702 28.180 9.343 -3.051 -2.345 -4.577 H13 AHF 56 AHF H14 H14 H 0 1 N N N 11.670 26.087 8.261 -1.024 -0.968 -4.336 H14 AHF 57 AHF H18 H18 H 0 1 N N N 15.557 19.614 1.094 -4.618 1.918 4.043 H18 AHF 58 AHF H19 H19 H 0 1 N N N 17.298 17.811 0.467 -5.562 1.286 6.226 H19 AHF 59 AHF H20 H20 H 0 1 N N N 18.689 16.672 2.301 -4.834 -0.789 7.329 H20 AHF 60 AHF H21 H21 H 0 1 N N N 18.355 17.301 4.728 -3.161 -2.238 6.253 H21 AHF 61 AHF H22 H22 H 0 1 N N N 16.622 19.093 5.365 -2.217 -1.616 4.066 H22 AHF 62 AHF H231 1H23 H 0 0 N N N 15.146 23.638 7.041 -0.707 1.260 3.180 H231 AHF 63 AHF H232 2H23 H 0 0 N N N 13.850 23.293 8.165 0.053 2.649 2.368 H232 AHF 64 AHF H25 H25 H 0 1 N N N 13.790 20.899 9.297 2.283 2.202 1.152 H25 AHF 65 AHF H26 H26 H 0 1 N N N 15.399 19.355 10.632 4.500 1.190 1.499 H26 AHF 66 AHF H28 H28 H 0 1 N N N 18.878 21.216 8.513 2.840 -1.453 4.404 H28 AHF 67 AHF H29 H29 H 0 1 N N N 17.259 22.711 7.223 0.623 -0.439 4.060 H29 AHF 68 AHF HO3 HO3 H 0 1 N N N 15.505 25.213 4.185 1.499 -1.813 1.042 HO3 AHF 69 AHF HO1 HO1 H 0 1 N N N 12.831 26.675 4.522 -1.710 -2.192 -1.262 HO1 AHF 70 AHF H321 1H32 H 0 0 N N N 11.436 24.265 2.631 2.117 -1.306 -2.513 H321 AHF 71 AHF H322 2H32 H 0 0 N N N 11.619 22.830 3.481 0.682 -0.740 -3.401 H322 AHF 72 AHF H35 H35 H 0 1 N N N 10.138 25.796 1.990 3.700 2.182 -4.634 H35 AHF 73 AHF H36 H36 H 0 1 N N N 8.288 27.154 0.936 4.745 1.501 -6.756 H36 AHF 74 AHF H37 H37 H 0 1 N N N 5.847 26.623 1.495 4.390 -0.771 -7.630 H37 AHF 75 AHF H38 H38 H 0 1 N N N 5.283 24.739 3.105 2.990 -2.368 -6.386 H38 AHF 76 AHF H39 H39 H 0 1 N N N 7.152 23.359 4.178 1.947 -1.696 -4.259 H39 AHF 77 AHF H411 1H41 H 0 0 N N N 16.216 22.113 4.352 -2.424 -1.441 2.289 H411 AHF 78 AHF H412 2H41 H 0 0 N N N 15.753 21.039 5.545 -1.122 -0.548 3.110 H412 AHF 79 AHF H42 H42 H 0 1 N N N 17.568 18.583 9.797 5.519 -1.238 2.249 H42 AHF 80 AHF HO4 HO4 H 0 1 N N N 19.934 18.588 10.403 5.730 0.542 4.462 HO4 AHF 81 AHF H451 1H45 H 0 0 N N N 18.210 17.538 13.245 6.358 -3.179 5.076 H451 AHF 82 AHF H452 2H45 H 0 0 N N N 18.902 17.183 11.618 6.720 -2.792 3.377 H452 AHF 83 AHF H453 3H45 H 0 0 N N N 19.477 18.570 12.483 7.064 -1.601 4.654 H453 AHF 84 AHF H461 1H46 H 0 0 N N N 7.395 28.610 9.898 -5.184 -2.991 -3.613 H461 AHF 85 AHF H462 2H46 H 0 0 N N N 8.900 29.362 9.756 -6.061 -1.891 -2.523 H462 AHF 86 AHF HO7 HO7 H 0 1 N N N 7.296 30.456 8.585 -7.021 -2.039 -4.599 HO7 AHF 87 # 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 AHF N01 S02 SING N N 1 AHF N01 C07 SING N N 2 AHF N01 C08 SING N N 3 AHF S02 N03 SING N N 4 AHF S02 O15 DOUB N N 5 AHF S02 O40 DOUB N N 6 AHF N03 C04 SING N N 7 AHF N03 C23 SING N N 8 AHF C04 C05 SING N N 9 AHF C04 C41 SING N N 10 AHF C04 H04 SING N N 11 AHF C05 C06 SING N N 12 AHF C05 O30 SING N N 13 AHF C05 H05 SING N N 14 AHF C06 C07 SING N N 15 AHF C06 O31 SING N N 16 AHF C06 H06 SING N N 17 AHF C07 C32 SING N N 18 AHF C07 H07 SING N N 19 AHF C08 C09 SING N N 20 AHF C08 H082 SING N N 21 AHF C08 H081 SING N N 22 AHF C09 C10 DOUB Y N 23 AHF C09 C14 SING Y N 24 AHF C10 C11 SING Y N 25 AHF C10 H10 SING N N 26 AHF C11 C12 DOUB Y N 27 AHF C11 H11 SING N N 28 AHF C12 C13 SING Y N 29 AHF C12 C46 SING N N 30 AHF C13 C14 DOUB Y N 31 AHF C13 H13 SING N N 32 AHF C14 H14 SING N N 33 AHF O16 C17 SING N N 34 AHF O16 C41 SING N N 35 AHF C17 C18 DOUB Y N 36 AHF C17 C22 SING Y N 37 AHF C18 C19 SING Y N 38 AHF C18 H18 SING N N 39 AHF C19 C20 DOUB Y N 40 AHF C19 H19 SING N N 41 AHF C20 C21 SING Y N 42 AHF C20 H20 SING N N 43 AHF C21 C22 DOUB Y N 44 AHF C21 H21 SING N N 45 AHF C22 H22 SING N N 46 AHF C23 C24 SING N N 47 AHF C23 H231 SING N N 48 AHF C23 H232 SING N N 49 AHF C24 C25 DOUB Y N 50 AHF C24 C29 SING Y N 51 AHF C25 C26 SING Y N 52 AHF C25 H25 SING N N 53 AHF C26 C27 DOUB Y N 54 AHF C26 H26 SING N N 55 AHF C27 C28 SING Y N 56 AHF C27 C42 SING N N 57 AHF C28 C29 DOUB Y N 58 AHF C28 H28 SING N N 59 AHF C29 H29 SING N N 60 AHF O30 HO3 SING N N 61 AHF O31 HO1 SING N N 62 AHF C32 O33 SING N N 63 AHF C32 H321 SING N N 64 AHF C32 H322 SING N N 65 AHF O33 C34 SING N N 66 AHF C34 C35 DOUB Y N 67 AHF C34 C39 SING Y N 68 AHF C35 C36 SING Y N 69 AHF C35 H35 SING N N 70 AHF C36 C37 DOUB Y N 71 AHF C36 H36 SING N N 72 AHF C37 C38 SING Y N 73 AHF C37 H37 SING N N 74 AHF C38 C39 DOUB Y N 75 AHF C38 H38 SING N N 76 AHF C39 H39 SING N N 77 AHF C41 H411 SING N N 78 AHF C41 H412 SING N N 79 AHF C42 O43 SING N N 80 AHF C42 O44 SING N N 81 AHF C42 H42 SING N N 82 AHF O43 C45 SING N N 83 AHF O44 HO4 SING N N 84 AHF C45 H451 SING N N 85 AHF C45 H452 SING N N 86 AHF C45 H453 SING N N 87 AHF C46 O47 SING N N 88 AHF C46 H461 SING N N 89 AHF C46 H462 SING N N 90 AHF O47 HO7 SING N N 91 # 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 AHF SMILES ACDLabs 10.04 "O=S2(=O)N(C(C(O)C(O)C(N2Cc1ccc(cc1)C(O)OC)COc3ccccc3)COc4ccccc4)Cc5ccc(cc5)CO" AHF SMILES_CANONICAL CACTVS 3.341 "CO[C@H](O)c1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc4ccccc4)N(Cc5ccc(CO)cc5)[S]2(=O)=O)cc1" AHF SMILES CACTVS 3.341 "CO[CH](O)c1ccc(CN2[CH](COc3ccccc3)[CH](O)[CH](O)[CH](COc4ccccc4)N(Cc5ccc(CO)cc5)[S]2(=O)=O)cc1" AHF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(c1ccc(cc1)CN2[C@@H]([C@@H]([C@H]([C@H]([N@](S2(=O)=O)Cc3ccc(cc3)CO)COc4ccccc4)O)O)COc5ccccc5)O" AHF SMILES "OpenEye OEToolkits" 1.5.0 "COC(c1ccc(cc1)CN2C(C(C(C(N(S2(=O)=O)Cc3ccc(cc3)CO)COc4ccccc4)O)O)COc5ccccc5)O" AHF InChI InChI 1.03 "InChI=1S/C35H40N2O9S/c1-44-35(41)28-18-16-26(17-19-28)21-37-32(24-46-30-10-6-3-7-11-30)34(40)33(39)31(23-45-29-8-4-2-5-9-29)36(47(37,42)43)20-25-12-14-27(22-38)15-13-25/h2-19,31-35,38-41H,20-24H2,1H3/t31-,32-,33+,34+,35+/m1/s1" AHF InChIKey InChI 1.03 XLJNZONSWKENRP-VABIIVNOSA-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 AHF "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,4S,5S,6R)-2-{4-[(S)-hydroxy(methoxy)methyl]benzyl}-7-[4-(hydroxymethyl)benzyl]-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol 1,1-dioxide" AHF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,4S,5S,6R,7R)-2-[[4-(hydroxy-methoxy-methyl)phenyl]methyl]-7-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AHF "Create component" 2000-11-02 RCSB AHF "Modify descriptor" 2011-06-04 RCSB #