data_G0T # _chem_comp.id G0T _chem_comp.name "(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H32 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-13 _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 548.584 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G0T _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 4CEO _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 G0T C1 C1 C 0 1 Y N N 11.574 34.955 -5.442 4.080 3.671 2.586 C1 G0T 1 G0T C2 C2 C 0 1 Y N N 12.669 34.590 -4.695 3.321 4.805 2.351 C2 G0T 2 G0T C3 C3 C 0 1 Y N N 10.490 35.557 -4.830 3.976 2.582 1.746 C3 G0T 3 G0T C4 C4 C 0 1 Y N N 12.670 34.824 -3.335 2.454 4.854 1.274 C4 G0T 4 G0T C5 C5 C 0 1 Y N N 9.481 32.903 1.832 -3.125 2.719 -1.086 C5 G0T 5 G0T C6 C6 C 0 1 Y N N 6.902 36.158 -0.046 5.832 -1.949 -0.917 C6 G0T 6 G0T C7 C7 C 0 1 Y N N 6.102 34.351 -1.377 4.078 -2.839 0.452 C7 G0T 7 G0T C8 C8 C 0 1 Y N N 9.475 31.940 2.828 -4.240 1.966 -0.757 C8 G0T 8 G0T C9 C9 C 0 1 Y N N 6.658 35.417 1.091 6.680 -2.952 -0.488 C9 G0T 9 G0T C10 C10 C 0 1 Y N N 5.858 33.593 -0.244 4.919 -3.850 0.875 C10 G0T 10 G0T C11 C11 C 0 1 Y N N 10.499 35.789 -3.466 3.104 2.625 0.657 C11 G0T 11 G0T C12 C12 C 0 1 Y N N 10.765 31.464 0.402 -1.773 0.733 -1.060 C12 G0T 12 G0T C13 C13 C 0 1 Y N N 6.624 35.631 -1.289 4.533 -1.892 -0.448 C13 G0T 13 G0T C14 C14 C 0 1 Y N N 11.598 35.422 -2.721 2.342 3.771 0.426 C14 G0T 14 G0T C15 C15 C 0 1 Y N N 10.121 32.684 0.617 -1.897 2.114 -1.239 C15 G0T 15 G0T C16 C16 C 0 1 Y N N 10.127 30.748 2.621 -4.132 0.596 -0.572 C16 G0T 16 G0T C17 C17 C 0 1 Y N N 10.751 30.507 1.408 -2.899 -0.027 -0.715 C17 G0T 17 G0T C18 C18 C 0 1 Y N N 6.142 34.142 0.994 6.225 -3.906 0.410 C18 G0T 18 G0T C19 C21 C 0 1 N N N 9.337 36.433 -2.826 2.988 1.461 -0.247 C19 G0T 19 G0T C20 C22 C 0 1 N N N 11.449 31.147 -0.892 -0.461 0.081 -1.224 C20 G0T 20 G0T C21 C23 C 0 1 N N N 12.338 28.616 6.306 -8.633 -2.359 1.184 C21 G0T 21 G0T C22 C24 C 0 1 N N N 11.215 28.311 2.157 -3.976 -2.139 -0.562 C22 G0T 22 G0T C23 C25 C 0 1 N N S 11.189 28.906 3.533 -5.027 -1.430 0.292 C23 G0T 23 G0T C24 C26 C 0 1 N N N 5.545 32.105 1.988 8.384 -4.895 0.304 C24 G0T 24 G0T C25 C27 C 0 1 N N N 6.895 36.429 -2.540 3.610 -0.797 -0.918 C25 G0T 25 G0T C26 C28 C 0 1 N N N 11.665 35.645 -1.259 1.397 3.826 -0.747 C26 G0T 26 G0T C27 C29 C 0 1 N N N 10.088 33.802 -0.394 -0.689 2.940 -1.599 C27 G0T 27 G0T C28 C30 C 0 1 N N N 12.190 34.623 0.849 -0.574 3.806 0.660 C28 G0T 28 G0T C29 C31 C 0 1 N N N 10.904 28.279 5.937 -7.345 -1.578 1.214 C29 G0T 29 G0T C30 C32 C 0 1 N N N 10.992 27.756 4.514 -6.336 -2.223 0.261 C30 G0T 30 G0T N1 N33 N 0 1 N N N 8.104 35.932 -3.166 3.725 0.356 -0.021 N1 G0T 31 G0T N2 N34 N 0 1 N N N 11.483 34.398 -0.455 0.157 3.114 -0.410 N2 G0T 32 G0T O1 O35 O 0 1 N N N 11.225 29.999 -1.376 -0.038 -0.284 -2.450 O1 G0T 33 G0T O2 O36 O 0 1 N N N 12.494 29.651 7.003 -9.669 -1.974 1.947 O2 G0T 34 G0T O3 O37 O 0 1 N N N 9.502 37.354 -2.040 2.227 1.501 -1.195 O3 G0T 35 G0T O4 O38 O 0 1 N N N 12.115 32.036 -1.483 0.240 -0.127 -0.253 O4 G0T 36 G0T O5 O39 O 0 1 N N N 13.225 27.817 5.909 -8.735 -3.331 0.474 O5 G0T 37 G0T O6 O40 O 0 1 N N N 11.440 29.328 1.165 -2.770 -1.367 -0.536 O6 G0T 38 G0T O7 O41 O 0 1 N N N 10.106 29.832 3.658 -5.242 -0.124 -0.253 O7 G0T 39 G0T O8 O42 O 0 1 N N N 5.938 33.463 2.186 7.053 -4.900 0.825 O8 G0T 40 G0T H1 H1 H 0 1 N N N 11.561 34.772 -6.506 4.757 3.641 3.426 H1 G0T 41 G0T H2 H2 H 0 1 N N N 13.521 34.124 -5.168 3.405 5.655 3.012 H2 G0T 42 G0T H3 H3 H 0 1 N N N 9.633 35.847 -5.419 4.569 1.699 1.930 H3 G0T 43 G0T H4 H4 H 0 1 N N N 13.527 34.532 -2.745 1.865 5.741 1.096 H4 G0T 44 G0T H5 H5 H 0 1 N N N 8.978 33.843 2.003 -3.220 3.785 -1.227 H5 G0T 45 G0T H6 H6 H 0 1 N N N 7.312 37.154 0.038 6.186 -1.206 -1.617 H6 G0T 46 G0T H7 H7 H 0 1 N N N 5.881 33.936 -2.349 3.063 -2.793 0.817 H7 G0T 47 G0T H8 H8 H 0 1 N N N 8.962 32.125 3.760 -5.199 2.449 -0.643 H8 G0T 48 G0T H9 H9 H 0 1 N N N 6.872 35.837 2.062 7.696 -2.993 -0.852 H9 G0T 49 G0T H10 H10 H 0 1 N N N 5.455 32.594 -0.325 4.564 -4.589 1.578 H10 G0T 50 G0T H11 H11 H 0 1 N N N 10.251 27.820 1.958 -3.786 -3.134 -0.160 H11 G0T 51 G0T H12 H12 H 0 1 N N N 12.024 27.567 2.101 -4.330 -2.219 -1.589 H12 G0T 52 G0T H13 H13 H 0 1 N N N 12.149 29.401 3.740 -4.672 -1.346 1.318 H13 G0T 53 G0T H14 H14 H 0 1 N N N 5.398 31.619 2.964 8.350 -4.977 -0.782 H14 G0T 54 G0T H15 H15 H 0 1 N N N 4.604 32.075 1.419 8.880 -3.965 0.583 H15 G0T 55 G0T H16 H16 H 0 1 N N N 6.329 31.574 1.429 8.938 -5.739 0.715 H16 G0T 56 G0T H17 H17 H 0 1 N N N 7.024 37.490 -2.280 3.885 -0.500 -1.930 H17 G0T 57 G0T H18 H18 H 0 1 N N N 6.049 36.323 -3.235 2.582 -1.161 -0.912 H18 G0T 58 G0T H19 H19 H 0 1 N N N 12.649 36.074 -1.017 1.167 4.865 -0.980 H19 G0T 59 G0T H20 H20 H 0 1 N N N 10.875 36.358 -0.979 1.864 3.354 -1.612 H20 G0T 60 G0T H21 H21 H 0 1 N N N 9.364 34.570 -0.083 -0.121 2.432 -2.378 H21 G0T 61 G0T H22 H22 H 0 1 N N N 9.803 33.408 -1.381 -1.012 3.916 -1.961 H22 G0T 62 G0T H23 H23 H 0 1 N N N 12.086 33.729 1.482 -0.890 4.788 0.307 H23 G0T 63 G0T H24 H24 H 0 1 N N N 13.256 34.816 0.659 -1.450 3.220 0.938 H24 G0T 64 G0T H25 H25 H 0 1 N N N 11.746 35.489 1.362 0.076 3.923 1.526 H25 G0T 65 G0T H26 H26 H 0 1 N N N 10.269 29.176 5.983 -7.534 -0.551 0.902 H26 G0T 66 G0T H27 H27 H 0 1 N N N 10.500 27.509 6.610 -6.941 -1.581 2.227 H27 G0T 67 G0T H28 H28 H 0 1 N N N 10.062 27.224 4.266 -6.739 -2.220 -0.751 H28 G0T 68 G0T H29 H29 H 0 1 N N N 11.843 27.063 4.435 -6.146 -3.250 0.574 H29 G0T 69 G0T H30 H30 H 0 1 N N N 8.039 35.212 -3.857 4.332 0.324 0.735 H30 G0T 70 G0T H32 H32 H 0 1 N N N 11.633 29.930 -2.231 0.829 -0.709 -2.507 H32 G0T 71 G0T H33 H33 H 0 1 N N N 13.416 29.762 7.204 -10.474 -2.506 1.894 H33 G0T 72 # 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 G0T C1 C3 DOUB Y N 1 G0T C1 C2 SING Y N 2 G0T C3 C11 SING Y N 3 G0T C2 C4 DOUB Y N 4 G0T C11 C19 SING N N 5 G0T C11 C14 DOUB Y N 6 G0T C4 C14 SING Y N 7 G0T N1 C19 SING N N 8 G0T N1 C25 SING N N 9 G0T C19 O3 DOUB N N 10 G0T C14 C26 SING N N 11 G0T C25 C13 SING N N 12 G0T O4 C20 DOUB N N 13 G0T C7 C13 DOUB Y N 14 G0T C7 C10 SING Y N 15 G0T O1 C20 SING N N 16 G0T C13 C6 SING Y N 17 G0T C26 N2 SING N N 18 G0T C20 C12 SING N N 19 G0T N2 C27 SING N N 20 G0T N2 C28 SING N N 21 G0T C27 C15 SING N N 22 G0T C10 C18 DOUB Y N 23 G0T C6 C9 DOUB Y N 24 G0T C12 C15 DOUB Y N 25 G0T C12 C17 SING Y N 26 G0T C15 C5 SING Y N 27 G0T C18 C9 SING Y N 28 G0T C18 O8 SING N N 29 G0T O6 C17 SING N N 30 G0T O6 C22 SING N N 31 G0T C17 C16 DOUB Y N 32 G0T C5 C8 DOUB Y N 33 G0T C24 O8 SING N N 34 G0T C22 C23 SING N N 35 G0T C16 C8 SING Y N 36 G0T C16 O7 SING N N 37 G0T C23 O7 SING N N 38 G0T C23 C30 SING N N 39 G0T C30 C29 SING N N 40 G0T O5 C21 DOUB N N 41 G0T C29 C21 SING N N 42 G0T C21 O2 SING N N 43 G0T C1 H1 SING N N 44 G0T C2 H2 SING N N 45 G0T C3 H3 SING N N 46 G0T C4 H4 SING N N 47 G0T C5 H5 SING N N 48 G0T C6 H6 SING N N 49 G0T C7 H7 SING N N 50 G0T C8 H8 SING N N 51 G0T C9 H9 SING N N 52 G0T C10 H10 SING N N 53 G0T C22 H11 SING N N 54 G0T C22 H12 SING N N 55 G0T C23 H13 SING N N 56 G0T C24 H14 SING N N 57 G0T C24 H15 SING N N 58 G0T C24 H16 SING N N 59 G0T C25 H17 SING N N 60 G0T C25 H18 SING N N 61 G0T C26 H19 SING N N 62 G0T C26 H20 SING N N 63 G0T C27 H21 SING N N 64 G0T C27 H22 SING N N 65 G0T C28 H23 SING N N 66 G0T C28 H24 SING N N 67 G0T C28 H25 SING N N 68 G0T C29 H26 SING N N 69 G0T C29 H27 SING N N 70 G0T C30 H28 SING N N 71 G0T C30 H29 SING N N 72 G0T N1 H30 SING N N 73 G0T O1 H32 SING N N 74 G0T O2 H33 SING N N 75 # 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 G0T SMILES ACDLabs 12.01 "O=C(NCc1ccc(OC)cc1)c2ccccc2CN(C)Cc4ccc3OC(COc3c4C(=O)O)CCC(=O)O" G0T InChI InChI 1.03 "InChI=1S/C30H32N2O8/c1-32(16-20-5-3-4-6-24(20)29(35)31-15-19-7-10-22(38-2)11-8-19)17-21-9-13-25-28(27(21)30(36)37)39-18-23(40-25)12-14-26(33)34/h3-11,13,23H,12,14-18H2,1-2H3,(H,31,35)(H,33,34)(H,36,37)/t23-/m0/s1" G0T InChIKey InChI 1.03 HEOWDABLEHTSBE-QHCPKHFHSA-N G0T SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O)cc1" G0T SMILES CACTVS 3.385 "COc1ccc(CNC(=O)c2ccccc2CN(C)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O)cc1" G0T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O" G0T SMILES "OpenEye OEToolkits" 1.9.2 "CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=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 G0T "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-(2-carboxyethyl)-6-{[{2-[(4-methoxybenzyl)carbamoyl]benzyl}(methyl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid" G0T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site G0T "Create component" 2013-11-13 EBI G0T "Initial release" 2013-11-20 RCSB G0T "Modify descriptor" 2014-09-05 RCSB #