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 
# 
