data_MYB # _chem_comp.id MYB _chem_comp.name "Decarboxylated Myriocin" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H39 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-22 _chem_comp.pdbx_modified_date 2014-09-05 _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 357.528 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MYB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4BG3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 MYB N2 N2 N 0 1 N N N 22.563 10.936 -49.384 -9.292 1.615 0.413 N2 MYB 1 MYB C7 C7 C 0 1 N N N 20.275 11.406 -48.743 -7.028 2.541 0.287 C7 MYB 2 MYB C6 C6 C 0 1 N N S 21.636 12.023 -49.019 -7.946 1.389 -0.129 C6 MYB 3 MYB C13 C13 C 0 1 N N N 22.388 18.535 -45.249 -1.775 -2.331 -0.093 C13 MYB 4 MYB C8 C8 C 0 1 N N R 21.991 12.806 -47.735 -7.390 0.072 0.416 C8 MYB 5 MYB C14 C14 C 0 1 N N N 22.799 19.008 -43.868 -0.776 -1.368 0.553 C14 MYB 6 MYB C12 C12 C 0 1 N N N 22.267 17.020 -45.361 -3.149 -2.086 0.475 C12 MYB 7 MYB C11 C11 C 0 1 N N N 22.786 16.432 -46.682 -4.153 -1.829 -0.326 C11 MYB 8 MYB C10 C10 C 0 1 N N N 22.410 14.958 -46.666 -5.527 -1.583 0.242 C10 MYB 9 MYB O5 O5 O 0 1 N N N 24.102 13.928 -48.143 -6.232 -0.289 -1.674 O5 MYB 10 MYB O4 O4 O 0 1 N N N 20.306 10.823 -47.432 -7.481 3.753 -0.319 O4 MYB 11 MYB OAJ OAJ O 0 1 N N N 22.742 12.011 -46.818 -8.314 -0.984 0.144 OAJ MYB 12 MYB CBN CBN C 0 1 N N R 22.695 14.137 -47.937 -6.051 -0.235 -0.257 CBN MYB 13 MYB C15 C15 C 0 1 N N N ? ? ? 0.619 -1.618 -0.024 C15 MYB 14 MYB C16 C16 C 0 1 N N N ? ? ? 1.617 -0.655 0.622 C16 MYB 15 MYB C17 C17 C 0 1 N N N ? ? ? 3.012 -0.905 0.045 C17 MYB 16 MYB C18 C18 C 0 1 N N N ? ? ? 4.011 0.058 0.691 C18 MYB 17 MYB C19 C19 C 0 1 N N N ? ? ? 5.385 -0.188 0.123 C19 MYB 18 MYB C20 C20 C 0 1 N N N ? ? ? 6.554 0.636 0.597 C20 MYB 19 MYB C21 C21 C 0 1 N N N ? ? ? 7.823 0.188 -0.132 C21 MYB 20 MYB C22 C22 C 0 1 N N N ? ? ? 9.010 1.024 0.349 C22 MYB 21 MYB C23 C23 C 0 1 N N N ? ? ? 10.278 0.576 -0.380 C23 MYB 22 MYB C24 C24 C 0 1 N N N ? ? ? 11.466 1.412 0.101 C24 MYB 23 MYB C25 C25 C 0 1 N N N ? ? ? 12.734 0.964 -0.628 C25 MYB 24 MYB O19 O19 O 0 1 N N N ? ? ? 5.548 -1.044 -0.712 O19 MYB 25 MYB HN1 HN1 H 0 1 N N N 23.468 11.318 -49.571 -9.931 0.897 0.105 HN1 MYB 26 MYB HN2 HN2 H 0 1 N N N 22.626 10.284 -48.628 -9.271 1.673 1.420 HN2 MYB 27 MYB H6 H6 H 0 1 N N N 21.548 12.733 -49.855 -7.996 1.339 -1.217 H6 MYB 28 MYB H71C H71C H 0 0 N N N 19.498 12.183 -48.787 -7.048 2.647 1.371 H71C MYB 29 MYB H72C H72C H 0 0 N N N 20.059 10.629 -49.491 -6.010 2.330 -0.040 H72C MYB 30 MYB H4 H4 H 0 1 N N N 19.462 10.431 -47.239 -6.945 4.527 -0.099 H4 MYB 31 MYB H8 H8 H 0 1 N N N 21.031 13.039 -47.251 -7.244 0.158 1.493 H8 MYB 32 MYB H131 H131 H 0 0 N N N 21.413 18.981 -45.494 -1.793 -2.167 -1.171 H131 MYB 33 MYB H132 H132 H 0 0 N N N 23.141 18.879 -45.973 -1.475 -3.359 0.113 H132 MYB 34 MYB H141 H141 H 0 0 N N N 23.874 18.795 -43.775 -1.077 -0.341 0.346 H141 MYB 35 MYB H142 H142 H 0 0 N N N 22.639 20.096 -43.853 -0.759 -1.532 1.630 H142 MYB 36 MYB H12 H12 H 0 1 N N N 21.850 16.409 -44.575 -3.306 -2.121 1.543 H12 MYB 37 MYB HAJ HAJ H 0 1 N N N 22.941 12.524 -46.043 -8.492 -1.117 -0.797 HAJ MYB 38 MYB HBN HBN H 0 1 N N N 22.254 14.653 -48.802 -5.333 0.548 -0.012 HBN MYB 39 MYB H11 H11 H 0 1 N N N 23.312 16.959 -47.464 -3.996 -1.793 -1.394 H11 MYB 40 MYB H101 H101 H 0 0 N N N 22.961 14.487 -45.839 -6.201 -2.377 -0.081 H101 MYB 41 MYB H102 H102 H 0 0 N N N 21.330 14.896 -46.469 -5.473 -1.572 1.330 H102 MYB 42 MYB H5 H5 H 0 1 N N N 24.532 14.766 -48.268 -6.859 -0.965 -1.965 H5 MYB 43 MYB H151 H151 H 0 0 N N N ? ? ? 0.919 -2.645 0.182 H151 MYB 44 MYB H152 H152 H 0 0 N N N ? ? ? 0.601 -1.454 -1.102 H152 MYB 45 MYB H161 H161 H 0 0 N N N ? ? ? 1.317 0.372 0.415 H161 MYB 46 MYB H162 H162 H 0 0 N N N ? ? ? 1.635 -0.819 1.699 H162 MYB 47 MYB H171 H171 H 0 0 N N N ? ? ? 3.312 -1.932 0.252 H171 MYB 48 MYB H172 H172 H 0 0 N N N ? ? ? 2.994 -0.741 -1.032 H172 MYB 49 MYB H181 H181 H 0 0 N N N ? ? ? 3.711 1.085 0.485 H181 MYB 50 MYB H182 H182 H 0 0 N N N ? ? ? 4.028 -0.106 1.768 H182 MYB 51 MYB H201 H201 H 0 0 N N N ? ? ? 6.367 1.689 0.387 H201 MYB 52 MYB H202 H202 H 0 0 N N N ? ? ? 6.685 0.497 1.671 H202 MYB 53 MYB H211 H211 H 0 0 N N N ? ? ? 8.010 -0.865 0.078 H211 MYB 54 MYB H212 H212 H 0 0 N N N ? ? ? 7.692 0.326 -1.206 H212 MYB 55 MYB H221 H221 H 0 0 N N N ? ? ? 8.822 2.076 0.139 H221 MYB 56 MYB H222 H222 H 0 0 N N N ? ? ? 9.140 0.885 1.423 H222 MYB 57 MYB H231 H231 H 0 0 N N N ? ? ? 10.466 -0.477 -0.170 H231 MYB 58 MYB H232 H232 H 0 0 N N N ? ? ? 10.148 0.714 -1.454 H232 MYB 59 MYB H241 H241 H 0 0 N N N ? ? ? 11.278 2.464 -0.109 H241 MYB 60 MYB H242 H242 H 0 0 N N N ? ? ? 11.596 1.273 1.174 H242 MYB 61 MYB H251 H251 H 0 0 N N N ? ? ? 12.922 -0.089 -0.418 H251 MYB 62 MYB H252 H252 H 0 0 N N N ? ? ? 12.604 1.102 -1.702 H252 MYB 63 MYB H253 H253 H 0 0 N N N ? ? ? 13.580 1.559 -0.285 H253 MYB 64 # 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 MYB N2 C6 SING N N 1 MYB C7 C6 SING N N 2 MYB C7 O4 SING N N 3 MYB C6 C8 SING N N 4 MYB C13 C14 SING N N 5 MYB C13 C12 SING N N 6 MYB C8 OAJ SING N N 7 MYB C8 CBN SING N N 8 MYB C12 C11 DOUB N E 9 MYB C11 C10 SING N N 10 MYB C10 CBN SING N N 11 MYB O5 CBN SING N N 12 MYB C14 C15 SING N N 13 MYB C15 C16 SING N N 14 MYB C16 C17 SING N N 15 MYB C17 C18 SING N N 16 MYB C18 C19 SING N N 17 MYB C19 C20 SING N N 18 MYB C19 O19 DOUB N N 19 MYB C20 C21 SING N N 20 MYB C21 C22 SING N N 21 MYB C22 C23 SING N N 22 MYB C23 C24 SING N N 23 MYB C24 C25 SING N N 24 MYB N2 HN1 SING N N 25 MYB N2 HN2 SING N N 26 MYB C6 H6 SING N N 27 MYB C7 H71C SING N N 28 MYB C7 H72C SING N N 29 MYB O4 H4 SING N N 30 MYB C8 H8 SING N N 31 MYB C13 H131 SING N N 32 MYB C13 H132 SING N N 33 MYB C14 H141 SING N N 34 MYB C14 H142 SING N N 35 MYB C12 H12 SING N N 36 MYB OAJ HAJ SING N N 37 MYB CBN HBN SING N N 38 MYB C11 H11 SING N N 39 MYB C10 H101 SING N N 40 MYB C10 H102 SING N N 41 MYB O5 H5 SING N N 42 MYB C15 H151 SING N N 43 MYB C15 H152 SING N N 44 MYB C16 H161 SING N N 45 MYB C16 H162 SING N N 46 MYB C17 H171 SING N N 47 MYB C17 H172 SING N N 48 MYB C18 H181 SING N N 49 MYB C18 H182 SING N N 50 MYB C20 H201 SING N N 51 MYB C20 H202 SING N N 52 MYB C21 H211 SING N N 53 MYB C21 H212 SING N N 54 MYB C22 H221 SING N N 55 MYB C22 H222 SING N N 56 MYB C23 H231 SING N N 57 MYB C23 H232 SING N N 58 MYB C24 H241 SING N N 59 MYB C24 H242 SING N N 60 MYB C25 H251 SING N N 61 MYB C25 H252 SING N N 62 MYB C25 H253 SING N N 63 # 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 MYB SMILES ACDLabs 12.01 "O=C(CCCCCC)CCCCCC/C=C/CC(O)C(O)C(N)CO" MYB InChI InChI 1.03 "InChI=1S/C20H39NO4/c1-2-3-4-10-13-17(23)14-11-8-6-5-7-9-12-15-19(24)20(25)18(21)16-22/h9,12,18-20,22,24-25H,2-8,10-11,13-16,21H2,1H3/b12-9+/t18-,19+,20+/m0/s1" MYB InChIKey InChI 1.03 NXVWIVNGDXWOCH-INRCJLNUSA-N MYB SMILES_CANONICAL CACTVS 3.385 "CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)[C@@H](N)CO" MYB SMILES CACTVS 3.385 "CCCCCCC(=O)CCCCCCC=CC[CH](O)[CH](O)[CH](N)CO" MYB SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@H](CO)N)O)O" MYB SMILES "OpenEye OEToolkits" 1.9.2 "CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)N)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 MYB "SYSTEMATIC NAME" ACDLabs 12.01 "(14E,17R,18R,19S)-19-amino-17,18,20-trihydroxyicos-14-en-7-one" MYB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(E,17R,18R,19S)-19-azanyl-17,18,20-tris(oxidanyl)icos-14-en-7-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 MYB "Create component" 2013-03-22 EBI MYB "Initial release" 2013-09-04 RCSB MYB "Modify descriptor" 2014-09-05 RCSB #