data_7BT # _chem_comp.id 7BT _chem_comp.name "(~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H29 N O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Laura237 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-29 _chem_comp.pdbx_modified_date 2021-03-01 _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 427.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BT _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 5LZJ _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 7BT C4 C1 C 0 1 N N R 14.121 8.232 20.043 -5.740 1.003 0.075 C4 7BT 1 7BT C5 C2 C 0 1 N N R 14.362 6.959 19.291 -4.292 1.406 0.370 C5 7BT 2 7BT C6 C3 C 0 1 N N N 13.043 6.434 18.793 -4.274 2.767 1.069 C6 7BT 3 7BT C3 C4 C 0 1 N N R 15.514 8.753 20.561 -5.754 -0.386 -0.569 C3 7BT 4 7BT CBB C5 C 0 1 N N N 26.188 5.615 21.299 2.575 -3.010 1.080 CBB 7BT 5 7BT OAY O1 O 0 1 N N N 24.976 6.321 21.661 3.601 -2.089 1.456 OAY 7BT 6 7BT CAU C6 C 0 1 Y N N 24.019 6.421 20.660 3.893 -1.096 0.575 CAU 7BT 7 7BT CAT C7 C 0 1 Y N N 23.653 5.354 19.818 3.208 -1.012 -0.622 CAT 7BT 8 7BT CAV C8 C 0 1 Y N N 23.361 7.655 20.492 4.879 -0.161 0.882 CAV 7BT 9 7BT OAZ O2 O 0 1 N N N 23.693 8.691 21.295 5.548 -0.244 2.062 OAZ 7BT 10 7BT CBC C9 C 0 1 N N N 24.491 9.675 20.620 6.743 -1.027 2.077 CBC 7BT 11 7BT CAW C10 C 0 1 Y N N 22.365 7.850 19.528 5.182 0.858 -0.018 CAW 7BT 12 7BT OBA O3 O 0 1 N N N 21.767 9.090 19.349 6.145 1.768 0.285 OBA 7BT 13 7BT CBD C11 C 0 1 N N N 21.142 9.806 20.417 6.404 2.787 -0.683 CBD 7BT 14 7BT CAX C12 C 0 1 Y N N 22.063 6.793 18.676 4.504 0.945 -1.219 CAX 7BT 15 7BT CAF C13 C 0 1 Y N N 22.672 5.530 18.828 3.509 0.011 -1.529 CAF 7BT 16 7BT CAE C14 C 0 1 N N N 22.336 4.428 18.023 2.787 0.100 -2.806 CAE 7BT 17 7BT CAC C15 C 0 1 N N N 20.858 4.005 17.725 1.447 -0.064 -2.836 CAC 7BT 18 7BT CAB C16 C 0 1 N N N 19.668 4.914 18.073 0.687 -0.109 -1.588 CAB 7BT 19 7BT OAD O4 O 0 1 N N N 19.863 5.887 18.761 1.239 0.135 -0.530 OAD 7BT 20 7BT NAA N1 N 0 1 N N N 18.430 4.540 17.783 -0.624 -0.419 -1.607 NAA 7BT 21 7BT CAG C17 C 0 1 N N N 17.214 5.328 18.047 -1.385 -0.463 -0.356 CAG 7BT 22 7BT CAS C18 C 0 1 N N N 17.385 6.509 19.074 -2.838 -0.837 -0.657 CAS 7BT 23 7BT C1 C19 C 0 1 N N R 16.557 7.663 18.512 -3.633 -0.883 0.650 C1 7BT 24 7BT O5 O5 O 0 1 N N N 15.193 7.225 18.186 -3.691 0.426 1.219 O5 7BT 25 7BT O6 O6 O 0 1 N N N 13.311 5.089 18.187 -2.921 3.196 1.240 O6 7BT 26 7BT O4 O7 O 0 1 N N N 13.555 9.253 19.304 -6.486 0.972 1.293 O4 7BT 27 7BT O3 O8 O 0 1 N N N 15.341 9.994 21.202 -7.105 -0.801 -0.781 O3 7BT 28 7BT C2 C20 C 0 1 N N R 16.454 8.934 19.365 -5.054 -1.378 0.366 C2 7BT 29 7BT O2 O9 O 0 1 N N N 17.809 9.264 19.889 -4.997 -2.663 -0.257 O2 7BT 30 7BT H1 H1 H 0 1 N N N 13.500 8.008 20.923 -6.187 1.726 -0.608 H1 7BT 31 7BT H2 H2 H 0 1 N N N 14.824 6.217 19.960 -3.735 1.469 -0.564 H2 7BT 32 7BT H3 H3 H 0 1 N N N 12.627 7.114 18.035 -4.811 3.494 0.461 H3 7BT 33 7BT H4 H4 H 0 1 N N N 12.334 6.338 19.629 -4.754 2.682 2.043 H4 7BT 34 7BT H5 H5 H 0 1 N N N 15.938 8.007 21.249 -5.229 -0.351 -1.524 H5 7BT 35 7BT H6 H6 H 0 1 N N N 26.872 5.595 22.160 1.641 -2.470 0.927 H6 7BT 36 7BT H7 H7 H 0 1 N N N 25.938 4.585 21.005 2.860 -3.513 0.155 H7 7BT 37 7BT H8 H8 H 0 1 N N N 26.674 6.129 20.456 2.443 -3.749 1.870 H8 7BT 38 7BT H9 H9 H 0 1 N N N 24.130 4.392 19.934 2.441 -1.735 -0.858 H9 7BT 39 7BT H10 H10 H 0 1 N N N 24.732 10.492 21.316 7.176 -1.009 3.077 H10 7BT 40 7BT H11 H11 H 0 1 N N N 25.422 9.210 20.264 6.507 -2.055 1.801 H11 7BT 41 7BT H12 H12 H 0 1 N N N 23.930 10.076 19.763 7.457 -0.614 1.364 H12 7BT 42 7BT H13 H13 H 0 1 N N N 20.741 10.757 20.036 6.721 2.326 -1.619 H13 7BT 43 7BT H14 H14 H 0 1 N N N 20.321 9.202 20.832 5.497 3.366 -0.852 H14 7BT 44 7BT H15 H15 H 0 1 N N N 21.882 10.009 21.205 7.193 3.444 -0.317 H15 7BT 45 7BT H16 H16 H 0 1 N N N 21.347 6.943 17.881 4.739 1.736 -1.917 H16 7BT 46 7BT H17 H17 H 0 1 N N N 23.135 3.845 17.589 3.328 0.296 -3.720 H17 7BT 47 7BT H18 H18 H 0 1 N N N 20.669 3.048 17.262 0.937 -0.163 -3.783 H18 7BT 48 7BT H19 H19 H 0 1 N N N 18.312 3.647 17.348 -1.064 -0.613 -2.450 H19 7BT 49 7BT H20 H20 H 0 1 N N N 16.872 5.755 17.093 -0.948 -1.209 0.308 H20 7BT 50 7BT H21 H21 H 0 1 N N N 16.446 4.645 18.439 -1.353 0.515 0.123 H21 7BT 51 7BT H22 H22 H 0 1 N N N 17.010 6.214 20.065 -3.275 -0.092 -1.321 H22 7BT 52 7BT H23 H23 H 0 1 N N N 18.443 6.799 19.154 -2.870 -1.815 -1.136 H23 7BT 53 7BT H24 H24 H 0 1 N N N 17.037 7.960 17.568 -3.145 -1.563 1.349 H24 7BT 54 7BT H25 H25 H 0 1 N N N 12.499 4.722 17.859 -2.833 4.054 1.677 H25 7BT 55 7BT H26 H26 H 0 1 N N N 13.438 10.017 19.856 -6.519 1.821 1.756 H26 7BT 56 7BT H27 H27 H 0 1 N N N 14.759 9.889 21.945 -7.610 -0.214 -1.360 H27 7BT 57 7BT H28 H28 H 0 1 N N N 16.087 9.760 18.739 -5.608 -1.451 1.301 H28 7BT 58 7BT H29 H29 H 0 1 N N N 17.761 10.050 20.420 -5.864 -3.037 -0.466 H29 7BT 59 # # 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 7BT CAC CAE DOUB N Z 1 7BT CAC CAB SING N N 2 7BT NAA CAG SING N N 3 7BT NAA CAB SING N N 4 7BT CAE CAF SING N N 5 7BT CAG CAS SING N N 6 7BT CAB OAD DOUB N N 7 7BT O5 C1 SING N N 8 7BT O5 C5 SING N N 9 7BT O6 C6 SING N N 10 7BT C1 CAS SING N N 11 7BT C1 C2 SING N N 12 7BT CAX CAF DOUB Y N 13 7BT CAX CAW SING Y N 14 7BT C6 C5 SING N N 15 7BT CAF CAT SING Y N 16 7BT C5 C4 SING N N 17 7BT O4 C4 SING N N 18 7BT OBA CAW SING N N 19 7BT OBA CBD SING N N 20 7BT C2 O2 SING N N 21 7BT C2 C3 SING N N 22 7BT CAW CAV DOUB Y N 23 7BT CAT CAU DOUB Y N 24 7BT C4 C3 SING N N 25 7BT CAV CAU SING Y N 26 7BT CAV OAZ SING N N 27 7BT C3 O3 SING N N 28 7BT CBC OAZ SING N N 29 7BT CAU OAY SING N N 30 7BT CBB OAY SING N N 31 7BT C4 H1 SING N N 32 7BT C5 H2 SING N N 33 7BT C6 H3 SING N N 34 7BT C6 H4 SING N N 35 7BT C3 H5 SING N N 36 7BT CBB H6 SING N N 37 7BT CBB H7 SING N N 38 7BT CBB H8 SING N N 39 7BT CAT H9 SING N N 40 7BT CBC H10 SING N N 41 7BT CBC H11 SING N N 42 7BT CBC H12 SING N N 43 7BT CBD H13 SING N N 44 7BT CBD H14 SING N N 45 7BT CBD H15 SING N N 46 7BT CAX H16 SING N N 47 7BT CAE H17 SING N N 48 7BT CAC H18 SING N N 49 7BT NAA H19 SING N N 50 7BT CAG H20 SING N N 51 7BT CAG H21 SING N N 52 7BT CAS H22 SING N N 53 7BT CAS H23 SING N N 54 7BT C1 H24 SING N N 55 7BT O6 H25 SING N N 56 7BT O4 H26 SING N N 57 7BT O3 H27 SING N N 58 7BT C2 H28 SING N N 59 7BT O2 H29 SING N N 60 # # 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 7BT InChI InChI 1.03 "InChI=1S/C20H29NO9/c1-27-13-8-11(9-14(28-2)20(13)29-3)4-5-16(23)21-7-6-12-17(24)19(26)18(25)15(10-22)30-12/h4-5,8-9,12,15,17-19,22,24-26H,6-7,10H2,1-3H3,(H,21,23)/b5-4-/t12-,15-,17+,18+,19-/m1/s1" 7BT InChIKey InChI 1.03 PZZVIPJMQGXDNG-MLJSDRKUSA-N 7BT SMILES_CANONICAL CACTVS 3.385 "COc1cc(\C=C/C(=O)NCC[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC" 7BT SMILES CACTVS 3.385 "COc1cc(C=CC(=O)NCC[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc(OC)c1OC" 7BT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)OC)/C=C\C(=O)NCC[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O" 7BT SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)OC)C=CC(=O)NCCC2C(C(C(C(O2)CO)O)O)O" # _pdbx_chem_comp_identifier.comp_id 7BT _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7BT "Create component" 2016-09-29 EBI 7BT "Initial release" 2017-05-31 RCSB 7BT "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 7BT _pdbx_chem_comp_synonyms.name Laura237 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##