data_E62 # _chem_comp.id E62 _chem_comp.name "(3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H27 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-08 _chem_comp.pdbx_modified_date 2017-04-28 _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 377.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E62 _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 5HZE _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 E62 CAV C1 C 0 1 N N N -16.219 32.808 -1.849 2.884 3.303 1.314 CAV E62 1 E62 CAU C2 C 0 1 N N R -16.896 31.461 -2.264 2.121 2.299 0.445 CAU E62 2 E62 CAT C3 C 0 1 N N N -16.711 31.117 -3.853 3.103 1.579 -0.480 CAT E62 3 E62 CAS C4 C 0 1 N N N -15.336 30.832 -4.475 3.847 0.489 0.293 CAS E62 4 E62 CAQ C5 C 0 1 N N N -14.592 29.773 -3.791 3.526 -0.861 -0.298 CAQ E62 5 E62 OAR O1 O 0 1 N N N -13.888 30.069 -2.802 3.723 -1.064 -1.473 OAR E62 6 E62 CAO C6 C 0 1 N N S -14.472 28.452 -4.378 2.964 -1.959 0.570 CAO E62 7 E62 OAP O2 O 0 1 N N N -13.367 27.747 -3.814 2.283 -1.388 1.686 OAP E62 8 E62 CAM C7 C 0 1 N N S -15.681 27.491 -4.310 2.002 -2.809 -0.261 CAM E62 9 E62 OAN O3 O 0 1 N N N -15.429 26.304 -5.130 2.744 -3.817 -0.956 OAN E62 10 E62 CAL C8 C 0 1 N N N -15.982 26.936 -2.922 0.960 -3.481 0.633 CAL E62 11 E62 CAK C9 C 0 1 N N N -17.379 26.655 -3.093 -0.391 -2.849 0.402 CAK E62 12 E62 CAJ C10 C 0 1 N N N -18.322 27.516 -2.476 -0.480 -1.536 0.265 CAJ E62 13 E62 CAH C11 C 0 1 Y N N -19.714 27.382 -2.579 -1.759 -0.832 0.075 CAH E62 14 E62 CAI C12 C 0 1 Y N N -20.288 26.095 -2.703 -2.968 -1.503 0.141 CAI E62 15 E62 CAC C13 C 0 1 Y N N -21.673 25.908 -2.783 -4.163 -0.793 0.071 CAC E62 16 E62 NAB N1 N 0 1 N N N -22.129 24.642 -2.887 -5.376 -1.471 0.148 NAB E62 17 E62 CAA C14 C 0 1 N N N -23.527 24.247 -2.621 -6.636 -0.728 0.075 CAA E62 18 E62 CAD C15 C 0 1 Y N N -22.492 27.044 -2.795 -4.152 0.588 -0.083 CAD E62 19 E62 CAE C16 C 0 1 Y N N -21.919 28.307 -2.711 -2.953 1.271 -0.200 CAE E62 20 E62 OAF O4 O 0 1 N N N -22.703 29.419 -2.679 -2.954 2.618 -0.357 OAF E62 21 E62 CAG C17 C 0 1 Y N N -20.565 28.519 -2.568 -1.743 0.565 -0.154 CAG E62 22 E62 CAZ C18 C 0 1 N N N -20.144 29.863 -2.450 -0.466 1.241 -0.396 CAZ E62 23 E62 OBA O5 O 0 1 N N N -20.931 30.811 -2.516 0.432 0.619 -0.939 OBA E62 24 E62 OAY O6 O 0 1 N N N -18.834 30.047 -2.205 -0.250 2.531 -0.093 OAY E62 25 E62 CAW C19 C 0 1 N N S -18.385 31.373 -1.878 1.078 3.050 -0.388 CAW E62 26 E62 CAX C20 C 0 1 N N N -18.594 31.484 -0.371 1.129 4.540 -0.042 CAX E62 27 E62 H1 H1 H 0 1 N N N -16.377 32.983 -0.775 2.186 3.815 1.976 H1 E62 28 E62 H2 H2 H 0 1 N N N -15.140 32.755 -2.057 3.629 2.775 1.910 H2 E62 29 E62 H3 H3 H 0 1 N N N -16.663 33.634 -2.424 3.381 4.033 0.675 H3 E62 30 E62 H4 H4 H 0 1 N N N -16.374 30.662 -1.718 1.623 1.572 1.086 H4 E62 31 E62 H5 H5 H 0 1 N N N -17.124 31.975 -4.403 2.560 1.129 -1.311 H5 E62 32 E62 H6 H6 H 0 1 N N N -17.326 30.226 -4.048 3.823 2.299 -0.873 H6 E62 33 E62 H7 H7 H 0 1 N N N -15.484 30.532 -5.523 4.923 0.666 0.214 H7 E62 34 E62 H8 H8 H 0 1 N N N -14.740 31.756 -4.438 3.559 0.514 1.341 H8 E62 35 E62 H9 H9 H 0 1 N N N -14.258 28.593 -5.448 3.783 -2.586 0.928 H9 E62 36 E62 H10 H10 H 0 1 N N N -12.978 28.268 -3.121 2.844 -0.838 2.250 H10 E62 37 E62 H11 H11 H 0 1 N N N -16.571 28.018 -4.684 1.498 -2.175 -0.993 H11 E62 38 E62 H12 H12 H 0 1 N N N -16.177 25.720 -5.082 2.200 -4.398 -1.506 H12 E62 39 E62 H13 H13 H 0 1 N N N -15.401 26.027 -2.706 0.902 -4.544 0.382 H13 E62 40 E62 H14 H14 H 0 1 N N N -15.804 27.681 -2.132 1.237 -3.382 1.680 H14 E62 41 E62 H15 H15 H 0 1 N N N -17.705 25.808 -3.678 -1.272 -3.472 0.349 H15 E62 42 E62 H16 H16 H 0 1 N N N -17.940 28.334 -1.884 0.435 -0.952 0.319 H16 E62 43 E62 H17 H17 H 0 1 N N N -19.639 25.232 -2.737 -2.989 -2.575 0.269 H17 E62 44 E62 H18 H18 H 0 1 N N N -21.942 24.362 -3.829 -5.386 -2.435 0.251 H18 E62 45 E62 H19 H19 H 0 1 N N N -23.638 23.164 -2.776 -7.472 -1.423 0.153 H19 E62 46 E62 H20 H20 H 0 1 N N N -23.787 24.497 -1.582 -6.683 -0.010 0.895 H20 E62 47 E62 H21 H21 H 0 1 N N N -24.197 24.786 -3.307 -6.691 -0.198 -0.875 H21 E62 48 E62 H22 H22 H 0 1 N N N -23.564 26.939 -2.869 -5.084 1.132 -0.112 H22 E62 49 E62 H23 H23 H 0 1 N N N -22.155 30.192 -2.608 -2.927 3.111 0.474 H23 E62 50 E62 H24 H24 H 0 1 N N N -18.964 32.144 -2.407 1.294 2.917 -1.448 H24 E62 51 E62 H25 H25 H 0 1 N N N -19.668 31.416 -0.143 2.122 4.931 -0.264 H25 E62 52 E62 H26 H26 H 0 1 N N N -18.060 30.666 0.134 0.387 5.076 -0.634 H26 E62 53 E62 H27 H27 H 0 1 N N N -18.205 32.450 -0.017 0.914 4.675 1.018 H27 E62 54 # 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 E62 OAN CAM SING N N 1 E62 CAS CAT SING N N 2 E62 CAS CAQ SING N N 3 E62 CAO CAM SING N N 4 E62 CAO OAP SING N N 5 E62 CAO CAQ SING N N 6 E62 CAM CAL SING N N 7 E62 CAT CAU SING N N 8 E62 CAQ OAR DOUB N N 9 E62 CAK CAL SING N N 10 E62 CAK CAJ DOUB N E 11 E62 NAB CAC SING N N 12 E62 NAB CAA SING N N 13 E62 CAD CAC DOUB Y N 14 E62 CAD CAE SING Y N 15 E62 CAC CAI SING Y N 16 E62 CAE OAF SING N N 17 E62 CAE CAG DOUB Y N 18 E62 CAI CAH DOUB Y N 19 E62 CAH CAG SING Y N 20 E62 CAH CAJ SING N N 21 E62 CAG CAZ SING N N 22 E62 OBA CAZ DOUB N N 23 E62 CAZ OAY SING N N 24 E62 CAU CAW SING N N 25 E62 CAU CAV SING N N 26 E62 OAY CAW SING N N 27 E62 CAW CAX SING N N 28 E62 CAV H1 SING N N 29 E62 CAV H2 SING N N 30 E62 CAV H3 SING N N 31 E62 CAU H4 SING N N 32 E62 CAT H5 SING N N 33 E62 CAT H6 SING N N 34 E62 CAS H7 SING N N 35 E62 CAS H8 SING N N 36 E62 CAO H9 SING N N 37 E62 OAP H10 SING N N 38 E62 CAM H11 SING N N 39 E62 OAN H12 SING N N 40 E62 CAL H13 SING N N 41 E62 CAL H14 SING N N 42 E62 CAK H15 SING N N 43 E62 CAJ H16 SING N N 44 E62 CAI H17 SING N N 45 E62 NAB H18 SING N N 46 E62 CAA H19 SING N N 47 E62 CAA H20 SING N N 48 E62 CAA H21 SING N N 49 E62 CAD H22 SING N N 50 E62 OAF H23 SING N N 51 E62 CAW H24 SING N N 52 E62 CAX H25 SING N N 53 E62 CAX H26 SING N N 54 E62 CAX H27 SING N N 55 # 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 E62 SMILES ACDLabs 12.01 "CC1C(OC(c2c(C=CCC(C(C(CC1)=O)O)O)cc(NC)cc2O)=O)C" E62 InChI InChI 1.03 "InChI=1S/C20H27NO6/c1-11-7-8-16(23)19(25)15(22)6-4-5-13-9-14(21-3)10-17(24)18(13)20(26)27-12(11)2/h4-5,9-12,15,19,21-22,24-25H,6-8H2,1-3H3/b5-4+/t11-,12+,15+,19+/m1/s1" E62 InChIKey InChI 1.03 OGTAOVBFMGEJTQ-FSYYGYTQSA-N E62 SMILES_CANONICAL CACTVS 3.385 "CNc1cc(O)c2C(=O)O[C@@H](C)[C@H](C)CCC(=O)[C@@H](O)[C@@H](O)C\C=C\c2c1" E62 SMILES CACTVS 3.385 "CNc1cc(O)c2C(=O)O[CH](C)[CH](C)CCC(=O)[CH](O)[CH](O)CC=Cc2c1" E62 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H]1CCC(=O)[C@H]([C@H](C/C=C/c2cc(cc(c2C(=O)O[C@H]1C)O)NC)O)O" E62 SMILES "OpenEye OEToolkits" 2.0.4 "CC1CCC(=O)C(C(CC=Cc2cc(cc(c2C(=O)OC1C)O)NC)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 E62 "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,4R,8S,9S,11E)-8,9,16-trihydroxy-3,4-dimethyl-14-(methylamino)-3,4,5,6,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione" E62 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{E},5~{S},6~{S},10~{R},11~{S})-10,11-dimethyl-17-(methylamino)-5,6,15-tris(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraene-7,13-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 E62 "Create component" 2016-02-08 RCSB E62 "Initial release" 2017-05-03 RCSB #