data_ANJ
# 
_chem_comp.id                                    ANJ 
_chem_comp.name                                  "(2R,3S,6S,7R,8R)-3-{[3-(FORMYLAMINO)-2-HYDROXYBENZOYL]AMINO}-8-HEXYL-2,6-DIMETHYL-4,9-DIOXO-1,5-DIOXONAN-7-YL (2S)-2-METHYLBUTANOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H40 N2 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-03-02 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        548.625 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ANJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
ANJ O1   O1   O 0 1 N N N 73.794 105.391 123.744 -6.804 1.393  2.911  O1   ANJ 1  
ANJ O2   O2   O 0 1 N N N 72.578 100.715 124.936 -5.522 -1.077 -0.777 O2   ANJ 2  
ANJ O3   O3   O 0 1 N N N 69.105 100.139 127.143 -3.435 -1.227 -2.149 O3   ANJ 3  
ANJ O4   O4   O 0 1 N N N 69.778 95.548  125.506 0.923  0.641  -2.296 O4   ANJ 4  
ANJ O5   O5   O 0 1 N N N 67.622 95.552  126.491 -0.607 1.263  -0.792 O5   ANJ 5  
ANJ O6   O6   O 0 1 N N N 70.604 95.874  127.502 0.863  -2.383 -1.425 O6   ANJ 6  
ANJ O7   O7   O 0 1 N N N 72.348 97.288  127.404 0.293  -2.876 -3.422 O7   ANJ 7  
ANJ O8   O8   O 0 1 N N N 70.402 92.532  128.758 2.960  -1.095 0.978  O8   ANJ 8  
ANJ O9   O9   O 0 1 N N N 69.780 92.863  130.904 4.172  -2.411 -0.318 O9   ANJ 9  
ANJ N1   N1   N 0 1 N N N 73.458 103.147 124.170 -6.702 -0.430 1.652  N1   ANJ 10 
ANJ N2   N2   N 0 1 N N N 70.791 99.110  126.128 -1.421 -0.649 -1.413 N2   ANJ 11 
ANJ C1   C1   C 0 1 N N N 74.095 104.241 123.651 -7.372 0.428  2.446  C1   ANJ 12 
ANJ C2   C2   C 0 1 Y N N 72.256 103.090 124.976 -5.323 -0.276 1.460  C2   ANJ 13 
ANJ C3   C3   C 0 1 Y N N 71.553 104.233 125.352 -4.529 0.207  2.488  C3   ANJ 14 
ANJ C4   C4   C 0 1 Y N N 70.366 104.078 126.137 -3.165 0.362  2.305  C4   ANJ 15 
ANJ C5   C5   C 0 1 Y N N 69.933 102.816 126.495 -2.583 0.037  1.099  C5   ANJ 16 
ANJ C6   C6   C 0 1 Y N N 70.637 101.586 126.123 -3.369 -0.452 0.052  C6   ANJ 17 
ANJ C7   C7   C 0 1 Y N N 71.811 101.771 125.357 -4.749 -0.603 0.233  C7   ANJ 18 
ANJ C8   C8   C 0 1 N N N 70.152 100.256 126.492 -2.749 -0.801 -1.240 C8   ANJ 19 
ANJ C9   C9   C 0 1 N N S 70.241 97.804  126.448 -0.804 -0.996 -2.696 C9   ANJ 20 
ANJ C10  C10  C 0 1 N N R 69.774 97.031  125.147 -0.093 0.237  -3.261 C10  ANJ 21 
ANJ C11  C11  C 0 1 N N N 70.716 97.142  124.007 -1.100 1.371  -3.462 C11  ANJ 22 
ANJ C12  C12  C 0 1 N N N 68.717 95.018  126.298 0.521  0.899  -1.030 C12  ANJ 23 
ANJ C13  C13  C 0 1 N N R 69.129 93.649  126.937 1.547  0.709  0.079  C13  ANJ 24 
ANJ C14  C14  C 0 1 N N R 69.998 93.881  128.308 2.095  -0.728 -0.129 C14  ANJ 25 
ANJ C15  C15  C 0 1 N N S 71.268 94.631  127.942 0.876  -1.664 -0.180 C15  ANJ 26 
ANJ C16  C16  C 0 1 N N N 72.144 94.911  129.133 0.952  -2.660 0.979  C16  ANJ 27 
ANJ C17  C17  C 0 1 N N N 71.249 97.012  127.221 0.154  -2.119 -2.491 C17  ANJ 28 
ANJ C18  C18  C 0 1 N N N 67.816 92.837  127.235 2.675  1.734  -0.057 C18  ANJ 29 
ANJ C19  C19  C 0 1 N N N 67.406 91.959  126.077 2.126  3.136  0.219  C19  ANJ 30 
ANJ C20  C20  C 0 1 N N N 66.178 91.042  126.446 3.254  4.161  0.082  C20  ANJ 31 
ANJ C21  C21  C 0 1 N N N 65.894 90.045  125.303 2.705  5.562  0.358  C21  ANJ 32 
ANJ C22  C22  C 0 1 N N N 64.725 88.995  125.681 3.833  6.587  0.222  C22  ANJ 33 
ANJ C23  C23  C 0 1 N N N 64.482 87.996  124.556 3.284  7.989  0.497  C23  ANJ 34 
ANJ C24  C24  C 0 1 N N N 70.238 92.164  130.066 3.977  -1.948 0.780  C24  ANJ 35 
ANJ C25  C25  C 0 1 N N S 70.737 90.710  130.329 4.874  -2.329 1.929  C25  ANJ 36 
ANJ C26  C26  C 0 1 N N N 69.467 89.925  130.949 4.042  -2.994 3.028  C26  ANJ 37 
ANJ C27  C27  C 0 1 N N N 71.313 90.045  129.085 5.944  -3.307 1.438  C27  ANJ 38 
ANJ C28  C28  C 0 1 N N N 72.770 90.375  128.982 6.929  -3.597 2.572  C28  ANJ 39 
ANJ HO2  HO2  H 0 1 N N N 72.755 100.802 124.007 -5.823 -0.309 -1.282 HO2  ANJ 40 
ANJ HN1  HN1  H 0 1 N N N 73.881 102.264 123.964 -7.175 -1.155 1.213  HN1  ANJ 41 
ANJ HN2  HN2  H 0 1 N N N 71.656 99.169  125.630 -0.873 -0.310 -0.688 HN2  ANJ 42 
ANJ H1   H1   H 0 1 N N N 74.989 104.036 123.081 -8.415 0.256  2.669  H1   ANJ 43 
ANJ H3   H3   H 0 1 N N N 71.896 105.214 125.058 -4.976 0.464  3.437  H3   ANJ 44 
ANJ H4   H4   H 0 1 N N N 69.808 104.949 126.450 -2.554 0.740  3.112  H4   ANJ 45 
ANJ H5   H5   H 0 1 N N N 69.029 102.732 127.079 -1.518 0.160  0.963  H5   ANJ 46 
ANJ H9   H9   H 0 1 N N N 69.345 97.944  127.070 -1.581 -1.311 -3.393 H9   ANJ 47 
ANJ H10  H10  H 0 1 N N N 68.805 97.456  124.848 0.379  -0.012 -4.212 H10  ANJ 48 
ANJ H111 1H11 H 0 0 N N N 71.391 96.274  124.004 -1.556 1.625  -2.506 H111 ANJ 49 
ANJ H112 2H11 H 0 0 N N N 71.306 98.065  124.107 -0.587 2.245  -3.864 H112 ANJ 50 
ANJ H113 3H11 H 0 0 N N N 70.150 97.169  123.064 -1.873 1.050  -4.160 H113 ANJ 51 
ANJ H13  H13  H 0 1 N N N 69.769 93.087  126.241 1.072  0.797  1.056  H13  ANJ 52 
ANJ H14  H14  H 0 1 N N N 69.427 94.433  129.069 2.647  -0.784 -1.067 H14  ANJ 53 
ANJ H15  H15  H 0 1 N N N 71.941 94.119  127.239 -0.037 -1.075 -0.092 H15  ANJ 54 
ANJ H161 1H16 H 0 0 N N N 72.039 94.097  129.865 0.956  -2.118 1.925  H161 ANJ 55 
ANJ H162 2H16 H 0 0 N N N 71.841 95.862  129.596 0.089  -3.324 0.944  H162 ANJ 56 
ANJ H163 3H16 H 0 0 N N N 73.193 94.979  128.809 1.866  -3.247 0.894  H163 ANJ 57 
ANJ H181 1H18 H 0 0 N N N 67.006 93.560  127.413 3.081  1.695  -1.067 H181 ANJ 58 
ANJ H182 2H18 H 0 0 N N N 67.993 92.197  128.112 3.463  1.505  0.661  H182 ANJ 59 
ANJ H191 1H19 H 0 0 N N N 68.256 91.309  125.821 1.720  3.175  1.229  H191 ANJ 60 
ANJ H192 2H19 H 0 0 N N N 67.125 92.601  125.229 1.338  3.365  -0.499 H192 ANJ 61 
ANJ H201 1H20 H 0 0 N N N 65.291 91.674  126.599 3.660  4.122  -0.928 H201 ANJ 62 
ANJ H202 2H20 H 0 0 N N N 66.407 90.483  127.365 4.042  3.932  0.800  H202 ANJ 63 
ANJ H211 1H21 H 0 0 N N N 66.815 89.473  125.117 2.299  5.601  1.368  H211 ANJ 64 
ANJ H212 2H21 H 0 0 N N N 65.581 90.612  124.414 1.917  5.792  -0.360 H212 ANJ 65 
ANJ H221 1H22 H 0 0 N N N 63.796 89.559  125.848 4.239  6.548  -0.789 H221 ANJ 66 
ANJ H222 2H22 H 0 0 N N N 65.023 88.444  126.585 4.621  6.358  0.939  H222 ANJ 67 
ANJ H231 1H23 H 0 0 N N N 63.537 87.463  124.737 4.088  8.719  0.400  H231 ANJ 68 
ANJ H232 2H23 H 0 0 N N N 65.310 87.273  124.523 2.496  8.218  -0.221 H232 ANJ 69 
ANJ H233 3H23 H 0 0 N N N 64.423 88.531  123.596 2.878  8.028  1.508  H233 ANJ 70 
ANJ H25  H25  H 0 1 N N N 71.585 90.698  131.030 5.354  -1.435 2.328  H25  ANJ 71 
ANJ H261 1H26 H 0 0 N N N 69.344 88.962  130.432 4.692  -3.270 3.859  H261 ANJ 72 
ANJ H262 2H26 H 0 0 N N N 68.560 90.532  130.815 3.280  -2.298 3.378  H262 ANJ 73 
ANJ H263 3H26 H 0 0 N N N 69.633 89.747  132.022 3.562  -3.888 2.630  H263 ANJ 74 
ANJ H271 1H27 H 0 0 N N N 70.786 90.412  128.192 5.470  -4.236 1.122  H271 ANJ 75 
ANJ H272 2H27 H 0 0 N N N 71.186 88.955  129.158 6.479  -2.867 0.596  H272 ANJ 76 
ANJ H281 1H28 H 0 0 N N N 73.361 89.579  129.460 7.691  -4.293 2.222  H281 ANJ 77 
ANJ H282 2H28 H 0 0 N N N 72.966 91.332  129.488 7.403  -2.668 2.888  H282 ANJ 78 
ANJ H283 3H28 H 0 0 N N N 73.054 90.456  127.922 6.395  -4.037 3.414  H283 ANJ 79 
# 
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 
ANJ O1  C1   DOUB N N 1  
ANJ O2  C7   SING N N 2  
ANJ O2  HO2  SING N N 3  
ANJ O3  C8   DOUB N N 4  
ANJ O4  C10  SING N N 5  
ANJ O4  C12  SING N N 6  
ANJ O5  C12  DOUB N N 7  
ANJ O6  C15  SING N N 8  
ANJ O6  C17  SING N N 9  
ANJ O7  C17  DOUB N N 10 
ANJ O8  C14  SING N N 11 
ANJ O8  C24  SING N N 12 
ANJ O9  C24  DOUB N N 13 
ANJ N1  C1   SING N N 14 
ANJ N1  C2   SING N N 15 
ANJ N1  HN1  SING N N 16 
ANJ N2  C8   SING N N 17 
ANJ N2  C9   SING N N 18 
ANJ N2  HN2  SING N N 19 
ANJ C1  H1   SING N N 20 
ANJ C2  C3   DOUB Y N 21 
ANJ C2  C7   SING Y N 22 
ANJ C3  C4   SING Y N 23 
ANJ C3  H3   SING N N 24 
ANJ C4  C5   DOUB Y N 25 
ANJ C4  H4   SING N N 26 
ANJ C5  C6   SING Y N 27 
ANJ C5  H5   SING N N 28 
ANJ C6  C7   DOUB Y N 29 
ANJ C6  C8   SING N N 30 
ANJ C9  C10  SING N N 31 
ANJ C9  C17  SING N N 32 
ANJ C9  H9   SING N N 33 
ANJ C10 C11  SING N N 34 
ANJ C10 H10  SING N N 35 
ANJ C11 H111 SING N N 36 
ANJ C11 H112 SING N N 37 
ANJ C11 H113 SING N N 38 
ANJ C12 C13  SING N N 39 
ANJ C13 C14  SING N N 40 
ANJ C13 C18  SING N N 41 
ANJ C13 H13  SING N N 42 
ANJ C14 C15  SING N N 43 
ANJ C14 H14  SING N N 44 
ANJ C15 C16  SING N N 45 
ANJ C15 H15  SING N N 46 
ANJ C16 H161 SING N N 47 
ANJ C16 H162 SING N N 48 
ANJ C16 H163 SING N N 49 
ANJ C18 C19  SING N N 50 
ANJ C18 H181 SING N N 51 
ANJ C18 H182 SING N N 52 
ANJ C19 C20  SING N N 53 
ANJ C19 H191 SING N N 54 
ANJ C19 H192 SING N N 55 
ANJ C20 C21  SING N N 56 
ANJ C20 H201 SING N N 57 
ANJ C20 H202 SING N N 58 
ANJ C21 C22  SING N N 59 
ANJ C21 H211 SING N N 60 
ANJ C21 H212 SING N N 61 
ANJ C22 C23  SING N N 62 
ANJ C22 H221 SING N N 63 
ANJ C22 H222 SING N N 64 
ANJ C23 H231 SING N N 65 
ANJ C23 H232 SING N N 66 
ANJ C23 H233 SING N N 67 
ANJ C24 C25  SING N N 68 
ANJ C25 C26  SING N N 69 
ANJ C25 C27  SING N N 70 
ANJ C25 H25  SING N N 71 
ANJ C26 H261 SING N N 72 
ANJ C26 H262 SING N N 73 
ANJ C26 H263 SING N N 74 
ANJ C27 C28  SING N N 75 
ANJ C27 H271 SING N N 76 
ANJ C27 H272 SING N N 77 
ANJ C28 H281 SING N N 78 
ANJ C28 H282 SING N N 79 
ANJ C28 H283 SING N N 80 
# 
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 
ANJ SMILES           ACDLabs              10.04 O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(OC(=O)C(C)CC)C(C(=O)OC2C)CCCCCC)C 
ANJ InChI            InChI                1.02b 
InChI=1/C28H40N2O9/c1-6-8-9-10-12-20-24(39-26(34)16(3)7-2)18(5)38-28(36)22(17(4)37-27(20)35)30-25(33)19-13-11-14-21(23(19)32)29-15-31/h11,13-18,20,22,24,32H,6-10,12H2,1-5H3,(H,29,31)(H,30,33)/t16-,17+,18-,20+,22-,24-/m0/s1/f/h29-30H 
ANJ InChIKey         InChI                1.02b UPHOMQADKXDOFD-IVORIIMPDE 
ANJ SMILES_CANONICAL CACTVS               3.341 CCCCCC[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O 
ANJ SMILES           CACTVS               3.341 CCCCCC[CH]1[CH](OC(=O)[CH](C)CC)[CH](C)OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O 
ANJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)[C@@H](C)CC 
ANJ SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)C(C)CC 
# 
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 
ANJ "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3S,6S,7R,8R)-3-({[3-(formylamino)-2-hydroxyphenyl]carbonyl}amino)-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl (2S)-2-methylbutanoate (non-preferred name)" 
ANJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxy-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2S)-2-methylbutanoate"                         
# 
