data_HMY # _chem_comp.id HMY _chem_comp.name "(1aR,8S,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H22 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Hypothemycin _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-19 _chem_comp.pdbx_modified_date 2024-09-27 _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 378.373 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HMY _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3C9W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ _chem_comp.pdbx_pcm Y # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 HMY O23 O23 O 0 1 N N N N N N 29.497 8.192 8.734 0.551 0.446 0.962 O23 HMY 1 HMY C7 C7 C 0 1 N N N N N N 29.372 7.234 7.978 -0.294 1.147 0.450 C7 HMY 2 HMY O8 O8 O 0 1 N N N N N N 28.066 6.858 7.434 -0.031 2.397 0.048 O8 HMY 3 HMY C9 C9 C 0 1 N N S N N N 26.976 7.746 7.661 1.301 2.945 0.065 C9 HMY 4 HMY C25 C25 C 0 1 N N N N N N 27.093 8.895 6.665 1.908 2.892 1.466 C25 HMY 5 HMY C10 C10 C 0 1 N N N N N N 25.662 7.002 7.434 2.194 2.217 -0.941 C10 HMY 6 HMY C11 C11 C 0 1 N N N N N N 25.365 5.886 8.436 3.601 2.143 -0.438 C11 HMY 7 HMY C12 C12 C 0 1 N N N N N N 24.254 4.965 7.932 4.318 1.060 -0.225 C12 HMY 8 HMY C2 C2 C 0 1 Y N N N N N 30.572 6.395 7.617 -1.648 0.593 0.252 C2 HMY 9 HMY C1 C1 C 0 1 Y N N N N N 31.782 6.637 8.269 -2.697 1.456 -0.111 C1 HMY 10 HMY O20 O20 O 0 1 N N N N N N 31.858 7.619 9.200 -2.471 2.781 -0.293 O20 HMY 11 HMY C6 C6 C 0 1 Y N N N N N 32.918 5.886 7.987 -3.977 0.954 -0.282 C6 HMY 12 HMY C5 C5 C 0 1 Y N N N N N 32.838 4.882 7.029 -4.215 -0.400 -0.099 C5 HMY 13 HMY O21 O21 O 0 1 N N N N N N 33.939 4.123 6.735 -5.469 -0.892 -0.257 O21 HMY 14 HMY C22 C22 C 0 1 N N N N N N 33.841 2.694 6.834 -6.493 0.040 -0.612 C22 HMY 15 HMY C4 C4 C 0 1 Y N N N N N 31.631 4.635 6.372 -3.171 -1.251 0.241 C4 HMY 16 HMY C3 C3 C 0 1 Y N N N N N 30.486 5.373 6.665 -1.898 -0.769 0.407 C3 HMY 17 HMY C18 C18 C 0 1 N N R N N N 29.227 5.090 5.923 -0.813 -1.766 0.746 C18 HMY 18 HMY O31 O31 O 0 1 N N N N N N 29.338 4.699 4.551 -1.088 -3.091 0.254 O31 HMY 19 HMY C17 C17 C 0 1 N N R N N N 28.749 3.727 5.411 0.018 -2.397 -0.354 C17 HMY 20 HMY C16 C16 C 0 1 N N N N N N 27.251 3.446 5.251 1.373 -3.045 -0.078 C16 HMY 21 HMY C15 C15 C 0 1 N N S N N N 26.711 2.770 6.508 2.410 -2.056 0.428 C15 HMY 22 HMY O29 O29 O 0 1 N N N N N N 27.134 1.389 6.484 2.026 -1.534 1.700 O29 HMY 23 HMY C14 C14 C 0 1 N N S N N N 25.185 2.842 6.684 2.612 -0.910 -0.567 C14 HMY 24 HMY O28 O28 O 0 1 N N N N N N 24.563 2.010 5.695 2.487 -1.413 -1.900 O28 HMY 25 HMY C13 C13 C 0 1 N N N N N N 24.588 4.232 6.649 3.984 -0.336 -0.386 C13 HMY 26 HMY O24 O24 O 0 1 N N N N N N 24.315 4.761 5.584 4.917 -1.134 -0.374 O24 HMY 27 HMY H9 H9 H 0 1 N N N N N N 26.996 8.129 8.692 1.245 4.004 -0.239 H9 HMY 28 HMY H25 H25 H 0 1 N N N N N N 27.121 9.851 7.209 1.955 1.856 1.803 H25 HMY 29 HMY H25A H25A H 0 0 N N N N N N 28.017 8.779 6.079 2.912 3.313 1.443 H25A HMY 30 HMY H25B H25B H 0 0 N N N N N N 26.225 8.884 5.989 1.287 3.469 2.152 H25B HMY 31 HMY H10 H10 H 0 1 N N N N N N 24.847 7.737 7.503 1.792 1.244 -1.177 H10 HMY 32 HMY H10A H10A H 0 0 N N N N N N 25.747 6.519 6.450 2.194 2.805 -1.875 H10A HMY 33 HMY H11 H11 H 0 1 N N N N N N 25.875 5.764 9.380 4.105 3.104 -0.234 H11 HMY 34 HMY H12 H12 H 0 1 N N N N N N 23.312 4.847 8.446 5.350 1.260 0.138 H12 HMY 35 HMY HO20 HO20 H 0 0 N N N N N N 31.876 7.233 10.068 -2.231 3.018 -1.199 HO20 HMY 36 HMY H6 H6 H 0 1 N N N N N N 33.847 6.080 8.504 -4.785 1.615 -0.556 H6 HMY 37 HMY H22 H22 H 0 1 N N N N N N 33.816 2.257 5.825 -7.444 -0.484 -0.706 H22 HMY 38 HMY H22A H22A H 0 0 N N N N N N 34.712 2.304 7.381 -6.573 0.803 0.163 H22A HMY 39 HMY H22B H22B H 0 0 N N N N N N 32.920 2.426 7.372 -6.242 0.512 -1.561 H22B HMY 40 HMY H4 H4 H 0 1 N N N N N N 31.584 3.858 5.623 -3.361 -2.305 0.382 H4 HMY 41 HMY H18 H18 H 0 1 N N N N N N 28.745 5.856 6.549 -0.405 -1.692 1.752 H18 HMY 42 HMY H17 H17 H 0 1 N N N N N N 28.939 2.681 5.693 -0.133 -2.049 -1.381 H17 HMY 43 HMY H16 H16 H 0 1 N N N N N N 26.718 4.395 5.091 1.237 -3.836 0.670 H16 HMY 44 HMY H16A H16A H 0 0 N N N N N N 27.098 2.781 4.388 1.736 -3.519 -0.996 H16A HMY 45 HMY H15 H15 H 0 1 N N N N N N 27.120 3.322 7.367 3.369 -2.579 0.549 H15 HMY 46 HMY HO29 HO29 H 0 0 N N N N N N 27.227 1.101 5.583 2.653 -0.897 2.070 HO29 HMY 47 HMY H14 H14 H 0 1 N N N N N N 24.983 2.482 7.704 1.854 -0.158 -0.389 H14 HMY 48 HMY HO28 HO28 H 0 0 N N N N N N 24.425 2.511 4.900 2.603 -0.742 -2.587 HO28 HMY 49 # 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 HMY O23 C7 DOUB N N 1 HMY C7 O8 SING N N 2 HMY C7 C2 SING N N 3 HMY O8 C9 SING N N 4 HMY C9 C25 SING N N 5 HMY C9 C10 SING N N 6 HMY C10 C11 SING N N 7 HMY C11 C12 DOUB N N 8 HMY C12 C13 SING N N 9 HMY C2 C1 DOUB Y N 10 HMY C2 C3 SING Y N 11 HMY C1 O20 SING N N 12 HMY C1 C6 SING Y N 13 HMY C6 C5 DOUB Y Z 14 HMY C5 O21 SING N N 15 HMY C5 C4 SING Y N 16 HMY O21 C22 SING N N 17 HMY C4 C3 DOUB Y N 18 HMY C3 C18 SING N N 19 HMY C18 O31 SING N N 20 HMY C18 C17 SING N N 21 HMY O31 C17 SING N N 22 HMY C17 C16 SING N N 23 HMY C16 C15 SING N N 24 HMY C15 O29 SING N N 25 HMY C15 C14 SING N N 26 HMY C14 O28 SING N N 27 HMY C14 C13 SING N N 28 HMY C13 O24 DOUB N N 29 HMY C9 H9 SING N N 30 HMY C25 H25 SING N N 31 HMY C25 H25A SING N N 32 HMY C25 H25B SING N N 33 HMY C10 H10 SING N N 34 HMY C10 H10A SING N N 35 HMY C11 H11 SING N N 36 HMY C12 H12 SING N N 37 HMY O20 HO20 SING N N 38 HMY C6 H6 SING N N 39 HMY C22 H22 SING N N 40 HMY C22 H22A SING N N 41 HMY C22 H22B SING N N 42 HMY C4 H4 SING N N 43 HMY C18 H18 SING N N 44 HMY C17 H17 SING N N 45 HMY C16 H16 SING N N 46 HMY C16 H16A SING N N 47 HMY C15 H15 SING N N 48 HMY O29 HO29 SING N N 49 HMY C14 H14 SING N N 50 HMY O28 HO28 SING N N 51 # 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 HMY SMILES ACDLabs 10.04 "O=C3C=CCC(OC(=O)c1c(cc(OC)cc1O)C2OC2CC(O)C3O)C" HMY SMILES_CANONICAL CACTVS 3.341 "COc1cc(O)c2C(=O)O[C@@H](C)C\C=C/C(=O)[C@@H](O)[C@@H](O)C[C@H]3O[C@@H]3c2c1" HMY SMILES CACTVS 3.341 "COc1cc(O)c2C(=O)O[CH](C)CC=CC(=O)[CH](O)[CH](O)C[CH]3O[CH]3c2c1" HMY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1CC=CC(=O)[C@H]([C@H](C[C@@H]2[C@H](O2)c3cc(cc(c3C(=O)O1)O)OC)O)O" HMY SMILES "OpenEye OEToolkits" 1.5.0 "CC1CC=CC(=O)C(C(CC2C(O2)c3cc(cc(c3C(=O)O1)O)OC)O)O" HMY InChI InChI 1.03 "InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3/t9-,14-,15+,17+,18+/m0/s1" HMY InChIKey InChI 1.03 SSNQAUBBJYCSMY-LWQPPDATSA-N # _pdbx_chem_comp_identifier.comp_id HMY _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "(1aR,8S,10Z,13S,14S,15aR)-5,13,14-trihydroxy-3-methoxy-8-methyl-8,9,13,14,15,15a-hexahydro-6H-oxireno[k][2]benzoxacyclotetradecine-6,12(1aH)-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HMY "Create component" 2008-02-19 PDBJ HMY "Modify aromatic_flag" 2011-06-04 RCSB HMY "Modify descriptor" 2011-06-04 RCSB HMY "Modify synonyms" 2021-03-01 PDBE HMY "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HMY _pdbx_chem_comp_synonyms.name Hypothemycin _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id HMY _pdbx_chem_comp_pcm.modified_residue_id CYS _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Covalent chemical modification" _pdbx_chem_comp_pcm.position "Amino-acid side chain" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom C11 _pdbx_chem_comp_pcm.modified_residue_id_linking_atom SG _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #