data_BC6 # _chem_comp.id BC6 _chem_comp.name "(4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C28 H42 N2 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-16 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 502.643 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BC6 _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 2VW5 _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 BC6 O37 O37 O 0 1 N N N 40.996 -5.279 41.757 40.996 -5.279 41.757 O37 BC6 1 BC6 C21 C21 C 0 1 N N N 41.002 -5.755 40.625 41.002 -5.755 40.625 C21 BC6 2 BC6 C20 C20 C 0 1 N N N 41.418 -7.145 40.515 41.418 -7.145 40.515 C20 BC6 3 BC6 C36 C36 C 0 1 N N N 42.747 -7.508 41.109 42.747 -7.508 41.109 C36 BC6 4 BC6 C19 C19 C 0 1 N N N 40.564 -8.053 39.952 40.564 -8.053 39.952 C19 BC6 5 BC6 C18 C18 C 0 1 N N N 40.786 -9.519 39.760 40.786 -9.519 39.760 C18 BC6 6 BC6 C17 C17 C 0 1 N N N 40.028 -9.916 38.490 40.028 -9.916 38.490 C17 BC6 7 BC6 C16 C16 C 0 1 N N S 38.518 -10.061 38.660 38.518 -10.061 38.660 C16 BC6 8 BC6 C35 C35 C 0 1 N N N 38.150 -11.051 39.778 38.150 -11.051 39.778 C35 BC6 9 BC6 N22 N22 N 0 1 N N N 40.643 -4.978 39.591 40.643 -4.978 39.591 N22 BC6 10 BC6 C3 C3 C 0 1 Y N N 40.877 -5.232 38.261 40.877 -5.232 38.261 C3 BC6 11 BC6 C4 C4 C 0 1 Y N N 39.876 -4.922 37.356 39.876 -4.922 37.356 C4 BC6 12 BC6 C5 C5 C 0 1 Y N N 40.043 -5.148 35.988 40.043 -5.148 35.988 C5 BC6 13 BC6 O36 O36 O 0 1 N N N 38.992 -4.863 35.163 38.992 -4.863 35.163 O36 BC6 14 BC6 C6 C6 C 0 1 Y N N 41.224 -5.701 35.498 41.224 -5.701 35.498 C6 BC6 15 BC6 C1 C1 C 0 1 Y N N 42.246 -6.033 36.413 42.246 -6.033 36.413 C1 BC6 16 BC6 C2 C2 C 0 1 Y N N 42.069 -5.774 37.777 42.069 -5.774 37.777 C2 BC6 17 BC6 C7 C7 C 0 1 N N N 43.544 -6.674 35.966 43.544 -6.674 35.966 C7 BC6 18 BC6 C8 C8 C 0 1 N N R 43.459 -8.217 35.860 43.459 -8.217 35.860 C8 BC6 19 BC6 C25 C25 C 0 1 N N N 43.291 -8.920 37.219 43.291 -8.920 37.219 C25 BC6 20 BC6 C9 C9 C 0 1 N N N 42.366 -8.663 34.846 42.366 -8.663 34.846 C9 BC6 21 BC6 C10 C10 C 0 1 N N S 42.131 -10.163 34.705 42.131 -10.163 34.705 C10 BC6 22 BC6 O26 O26 O 0 1 N N N 43.361 -10.836 34.361 43.361 -10.836 34.361 O26 BC6 23 BC6 C27 C27 C 0 1 N N N 43.382 -12.207 34.692 43.382 -12.207 34.692 C27 BC6 24 BC6 C11 C11 C 0 1 N N R 41.099 -10.492 33.626 41.099 -10.492 33.626 C11 BC6 25 BC6 O28 O28 O 0 1 N N N 41.647 -9.995 32.385 41.647 -9.995 32.385 O28 BC6 26 BC6 C12 C12 C 0 1 N N S 39.742 -9.842 33.921 39.742 -9.842 33.921 C12 BC6 27 BC6 C29 C29 C 0 1 N N N 38.782 -10.265 32.814 38.782 -10.265 32.814 C29 BC6 28 BC6 C13 C13 C 0 1 N N N 39.136 -10.387 35.210 39.136 -10.387 35.210 C13 BC6 29 BC6 C14 C14 C 0 1 N N N 38.398 -9.710 36.137 38.398 -9.710 36.137 C14 BC6 30 BC6 C30 C30 C 0 1 N N N 38.046 -8.249 36.016 38.046 -8.249 36.016 C30 BC6 31 BC6 C15 C15 C 0 1 N N R 37.875 -10.497 37.318 37.875 -10.497 37.318 C15 BC6 32 BC6 O31 O31 O 0 1 N N N 36.486 -10.225 37.433 36.486 -10.225 37.433 O31 BC6 33 BC6 C32 C32 C 0 1 N N N 35.590 -11.043 36.665 35.590 -11.043 36.665 C32 BC6 34 BC6 O33 O33 O 0 1 N N N 36.062 -11.894 35.929 36.062 -11.894 35.929 O33 BC6 35 BC6 N34 N34 N 0 1 N N N 34.308 -10.774 36.857 34.308 -10.774 36.857 N34 BC6 36 BC6 H22 H22 H 0 1 N N N 40.158 -4.131 39.810 40.158 -4.131 39.810 H22 BC6 37 BC6 H361 1H36 H 0 0 N N N 43.495 -7.597 40.308 43.495 -7.597 40.308 H361 BC6 38 BC6 H362 2H36 H 0 0 N N N 43.058 -6.725 41.816 43.058 -6.725 41.816 H362 BC6 39 BC6 H363 3H36 H 0 0 N N N 42.662 -8.468 41.639 42.662 -8.468 41.639 H363 BC6 40 BC6 H19 H19 H 0 1 N N N 39.618 -7.665 39.605 39.618 -7.665 39.605 H19 BC6 41 BC6 H181 1H18 H 0 0 N N N 41.859 -9.733 39.649 41.859 -9.733 39.649 H181 BC6 42 BC6 H182 2H18 H 0 0 N N N 40.426 -10.090 40.629 40.426 -10.090 40.629 H182 BC6 43 BC6 H171 1H17 H 0 0 N N N 40.206 -9.134 37.737 40.206 -9.134 37.737 H171 BC6 44 BC6 H172 2H17 H 0 0 N N N 40.405 -10.908 38.200 40.405 -10.908 38.200 H172 BC6 45 BC6 H16 H16 H 0 1 N N N 38.121 -9.079 38.956 38.121 -9.079 38.956 H16 BC6 46 BC6 H351 1H35 H 0 0 N N N 38.062 -12.064 39.357 38.062 -12.064 39.357 H351 BC6 47 BC6 H352 2H35 H 0 0 N N N 38.934 -11.041 40.549 38.934 -11.041 40.549 H352 BC6 48 BC6 H353 3H35 H 0 0 N N N 37.190 -10.756 40.227 37.190 -10.756 40.227 H353 BC6 49 BC6 H15 H15 H 0 1 N N N 38.107 -11.558 37.141 38.107 -11.557 37.141 H15 BC6 50 BC6 H4 H4 H 0 1 N N N 38.950 -4.498 37.714 38.950 -4.498 37.714 H4 BC6 51 BC6 H2 H2 H 0 1 N N N 42.869 -5.997 38.467 42.869 -5.997 38.467 H2 BC6 52 BC6 H36 H36 H 0 1 N N N 38.195 -4.797 35.676 38.195 -4.797 35.676 H36 BC6 53 BC6 H6 H6 H 0 1 N N N 41.355 -5.872 34.440 41.355 -5.872 34.440 H6 BC6 54 BC6 H7C1 1H7C H 0 0 N N N 43.801 -6.275 34.974 43.801 -6.274 34.974 H7C1 BC6 55 BC6 H7C2 2H7C H 0 0 N N N 44.305 -6.438 36.724 44.305 -6.438 36.724 H7C2 BC6 56 BC6 H8 H8 H 0 1 N N N 44.436 -8.543 35.473 44.436 -8.543 35.473 H8 BC6 57 BC6 H251 1H25 H 0 0 N N N 43.251 -10.009 37.067 43.251 -10.009 37.067 H251 BC6 58 BC6 H252 2H25 H 0 0 N N N 44.144 -8.672 37.868 44.144 -8.672 37.868 H252 BC6 59 BC6 H253 3H25 H 0 0 N N N 42.358 -8.582 37.694 42.358 -8.582 37.694 H253 BC6 60 BC6 H9C1 1H9C H 0 0 N N N 41.417 -8.216 35.176 41.417 -8.216 35.176 H9C1 BC6 61 BC6 H9C2 2H9C H 0 0 N N N 42.727 -8.330 33.862 42.727 -8.330 33.862 H9C2 BC6 62 BC6 H10 H10 H 0 1 N N N 41.753 -10.509 35.678 41.752 -10.509 35.678 H10 BC6 63 BC6 H11 H11 H 0 1 N N N 40.912 -11.575 33.583 40.912 -11.575 33.583 H11 BC6 64 BC6 H271 1H27 H 0 0 N N N 43.387 -12.807 33.770 43.388 -12.807 33.770 H271 BC6 65 BC6 H272 2H27 H 0 0 N N N 44.286 -12.429 35.279 44.286 -12.429 35.279 H272 BC6 66 BC6 H273 3H27 H 0 0 N N N 42.489 -12.454 35.285 42.489 -12.454 35.285 H273 BC6 67 BC6 H28 H28 H 0 1 N N N 40.948 -9.886 31.751 40.948 -9.886 31.751 H28 BC6 68 BC6 H12 H12 H 0 1 N N N 39.888 -8.754 33.996 39.888 -8.754 33.996 H12 BC6 69 BC6 H291 1H29 H 0 0 N N N 37.768 -10.367 33.227 37.768 -10.367 33.227 H291 BC6 70 BC6 H292 2H29 H 0 0 N N N 38.780 -9.504 32.020 38.780 -9.504 32.020 H292 BC6 71 BC6 H293 3H29 H 0 0 N N N 39.106 -11.230 32.397 39.106 -11.230 32.397 H293 BC6 72 BC6 H13 H13 H 0 1 N N N 39.312 -11.433 35.413 39.312 -11.433 35.413 H13 BC6 73 BC6 H301 1H30 H 0 0 N N N 37.960 -7.808 37.020 37.960 -7.808 37.020 H301 BC6 74 BC6 H302 2H30 H 0 0 N N N 38.834 -7.728 35.452 38.834 -7.728 35.452 H302 BC6 75 BC6 H303 3H30 H 0 0 N N N 37.087 -8.146 35.487 37.087 -8.146 35.487 H303 BC6 76 BC6 H341 1H34 H 0 0 N N N 34.200 -10.030 37.517 34.200 -10.030 37.517 H341 BC6 77 BC6 H342 2H34 H 0 0 N N N 33.553 -11.249 36.405 33.553 -11.249 36.405 H342 BC6 78 # 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 BC6 O37 C21 DOUB N N 1 BC6 C21 C20 SING N N 2 BC6 C21 N22 SING N N 3 BC6 C20 C36 SING N N 4 BC6 C20 C19 DOUB N E 5 BC6 C19 C18 SING N N 6 BC6 C18 C17 SING N N 7 BC6 C17 C16 SING N N 8 BC6 C16 C35 SING N N 9 BC6 C16 C15 SING N N 10 BC6 N22 C3 SING N N 11 BC6 C3 C4 SING Y N 12 BC6 C3 C2 DOUB Y N 13 BC6 C4 C5 DOUB Y N 14 BC6 C5 O36 SING N N 15 BC6 C5 C6 SING Y N 16 BC6 C6 C1 DOUB Y N 17 BC6 C1 C2 SING Y N 18 BC6 C1 C7 SING N N 19 BC6 C7 C8 SING N N 20 BC6 C8 C25 SING N N 21 BC6 C8 C9 SING N N 22 BC6 C9 C10 SING N N 23 BC6 C10 O26 SING N N 24 BC6 C10 C11 SING N N 25 BC6 O26 C27 SING N N 26 BC6 C11 O28 SING N N 27 BC6 C11 C12 SING N N 28 BC6 C12 C29 SING N N 29 BC6 C12 C13 SING N N 30 BC6 C13 C14 DOUB N N 31 BC6 C14 C30 SING N N 32 BC6 C14 C15 SING N N 33 BC6 C15 O31 SING N N 34 BC6 O31 C32 SING N N 35 BC6 C32 O33 DOUB N N 36 BC6 C32 N34 SING N N 37 BC6 N22 H22 SING N N 38 BC6 C36 H361 SING N N 39 BC6 C36 H362 SING N N 40 BC6 C36 H363 SING N N 41 BC6 C19 H19 SING N N 42 BC6 C18 H181 SING N N 43 BC6 C18 H182 SING N N 44 BC6 C17 H171 SING N N 45 BC6 C17 H172 SING N N 46 BC6 C16 H16 SING N N 47 BC6 C35 H351 SING N N 48 BC6 C35 H352 SING N N 49 BC6 C35 H353 SING N N 50 BC6 C15 H15 SING N N 51 BC6 C4 H4 SING N N 52 BC6 C2 H2 SING N N 53 BC6 O36 H36 SING N N 54 BC6 C6 H6 SING N N 55 BC6 C7 H7C1 SING N N 56 BC6 C7 H7C2 SING N N 57 BC6 C8 H8 SING N N 58 BC6 C25 H251 SING N N 59 BC6 C25 H252 SING N N 60 BC6 C25 H253 SING N N 61 BC6 C9 H9C1 SING N N 62 BC6 C9 H9C2 SING N N 63 BC6 C10 H10 SING N N 64 BC6 C11 H11 SING N N 65 BC6 C27 H271 SING N E 66 BC6 C27 H272 SING N N 67 BC6 C27 H273 SING N N 68 BC6 O28 H28 SING N N 69 BC6 C12 H12 SING N N 70 BC6 C29 H291 SING N N 71 BC6 C29 H292 SING N N 72 BC6 C29 H293 SING N N 73 BC6 C13 H13 SING N N 74 BC6 C30 H301 SING N N 75 BC6 C30 H302 SING N N 76 BC6 C30 H303 SING N N 77 BC6 N34 H341 SING N N 78 BC6 N34 H342 SING N N 79 # 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 BC6 SMILES ACDLabs 10.04 "O=C(OC2C(=CC(C)C(O)C(OC)CC(C)Cc1cc(cc(O)c1)NC(=O)C(=CCCC2C)C)C)N" BC6 SMILES_CANONICAL CACTVS 3.341 "CO[C@H]1C[C@H](C)Cc2cc(O)cc(NC(=O)\C(=C\CC[C@H](C)[C@@H](OC(N)=O)C(=C/[C@H](C)[C@H]1O)/C)C)c2" BC6 SMILES CACTVS 3.341 "CO[CH]1C[CH](C)Cc2cc(O)cc(NC(=O)C(=CCC[CH](C)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)c2" BC6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]1CC\C=C(\C(=O)Nc2cc(cc(c2)O)C[C@H](C[C@@H]([C@@H]([C@H](\C=C(\[C@@H]1OC(=O)N)/C)C)O)OC)C)/C" BC6 SMILES "OpenEye OEToolkits" 1.5.0 "CC1CCC=C(C(=O)Nc2cc(cc(c2)O)CC(CC(C(C(C=C(C1OC(=O)N)C)C)O)OC)C)C" BC6 InChI InChI 1.03 "InChI=1S/C28H42N2O6/c1-16-10-21-13-22(15-23(31)14-21)30-27(33)18(3)9-7-8-17(2)26(36-28(29)34)20(5)12-19(4)25(32)24(11-16)35-6/h9,12-17,19,24-26,31-32H,7-8,10-11H2,1-6H3,(H2,29,34)(H,30,33)/b18-9+,20-12+/t16-,17+,19+,24+,25-,26-/m1/s1" BC6 InChIKey InChI 1.03 RMHMHRXSAMJROO-HZZPTFRUSA-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 BC6 "SYSTEMATIC NAME" ACDLabs 10.04 "(4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl carbamate" BC6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(4E,8S,9R,10E,12S,13R,14S,16R)-13,20-dihydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BC6 "Create component" 2008-06-16 EBI BC6 "Modify aromatic_flag" 2011-06-04 RCSB BC6 "Modify descriptor" 2011-06-04 RCSB #