data_ANY
# 
_chem_comp.id                                    ANY 
_chem_comp.name                                  "2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-BENZOYLAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]DIOXONAN-7-YL ESTER" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H42 N2 O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ANTIMYCIN 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-14 
_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                        562.652 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ANY 
_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 
ANY C1   C1   C 0 1 Y N N 58.938 105.228 81.562 0.022  0.257  -4.971 C1   ANY 1  
ANY C2   C2   C 0 1 Y N N 59.874 106.281 81.252 0.448  1.481  -5.480 C2   ANY 2  
ANY C3   C3   C 0 1 Y N N 61.154 106.300 81.922 0.780  2.513  -4.616 C3   ANY 3  
ANY C4   C4   C 0 1 Y N N 61.475 105.296 82.865 0.684  2.335  -3.246 C4   ANY 4  
ANY C5   C5   C 0 1 Y N N 60.576 104.272 83.182 0.258  1.131  -2.728 C5   ANY 5  
ANY C6   C6   C 0 1 Y N N 59.292 104.225 82.523 -0.079 0.081  -3.586 C6   ANY 6  
ANY C7   C7   C 0 1 N N N 58.352 103.137 82.843 -0.536 -1.209 -3.035 C7   ANY 7  
ANY N1   N1   N 0 1 N N N 59.451 107.224 80.298 0.547  1.668  -6.866 N1   ANY 8  
ANY N2   N2   N 0 1 N N N 57.156 103.105 82.146 -0.628 -1.376 -1.701 N2   ANY 9  
ANY O1   O1   O 0 1 N N N 57.768 105.266 80.883 -0.303 -0.756 -5.814 O1   ANY 10 
ANY O3   O3   O 0 1 N N N 58.628 102.264 83.694 -0.830 -2.120 -3.784 O3   ANY 11 
ANY C9   C9   C 0 1 N N S 56.171 102.092 82.348 -1.081 -2.657 -1.153 C9   ANY 12 
ANY C10  C10  C 0 1 N N R 54.971 102.510 83.297 0.001  -3.219 -0.227 C10  ANY 13 
ANY O4   O4   O 0 1 N N N 55.367 100.267 81.071 -2.747 -1.380 0.229  O4   ANY 14 
ANY O5   O5   O 0 1 N N N 53.780 101.676 83.028 0.214  -2.250 0.840  O5   ANY 15 
ANY C11  C11  C 0 1 N N S 54.310 99.641  80.300 -2.043 -0.135 0.368  C11  ANY 16 
ANY C12  C12  C 0 1 N N R 53.474 98.803  81.348 -1.343 -0.079 1.736  C12  ANY 17 
ANY C13  C13  C 0 1 N N R 52.734 99.604  82.489 0.168  0.127  1.458  C13  ANY 18 
ANY C14  C14  C 0 1 N N N 53.763 100.324 83.340 0.541  -0.985 0.487  C14  ANY 19 
ANY O6   O6   O 0 1 N N N 54.568 99.869  84.163 1.104  -0.751 -0.555 O6   ANY 20 
ANY C15  C15  C 0 1 N N N 51.936 98.657  83.403 0.972  -0.004 2.754  C15  ANY 21 
ANY C16  C16  C 0 1 N N N 51.012 99.390  84.365 2.463  0.145  2.447  C16  ANY 22 
ANY C20  C20  C 0 1 N N N 55.591 101.630 81.006 -2.360 -2.449 -0.415 C20  ANY 23 
ANY O7   O7   O 0 1 N N N 55.351 102.271 80.011 -3.130 -3.380 -0.412 O7   ANY 24 
ANY O8   O8   O 0 1 N N N 52.485 98.055  80.581 -1.861 1.030  2.516  O8   ANY 25 
ANY C21  C21  C 0 1 N N N 52.530 96.662  80.510 -2.885 0.836  3.362  C21  ANY 26 
ANY C22  C22  C 0 1 N N R 51.411 96.131  79.654 -3.422 1.988  4.171  C22  ANY 27 
ANY C26  C26  C 0 1 N N N 54.495 103.936 83.102 1.299  -3.423 -1.011 C26  ANY 28 
ANY O9   O9   O 0 1 N N N 53.418 96.048  81.106 -3.376 -0.262 3.474  O9   ANY 29 
ANY C27  C27  C 0 1 N N N 54.973 98.764  79.240 -3.036 1.023  0.258  C27  ANY 30 
ANY C23  C23  C 0 1 N N N 50.098 96.190  80.417 -4.578 1.500  5.048  C23  ANY 31 
ANY C17  C17  C 0 1 N N N 50.355 98.360  85.295 3.266  0.014  3.743  C17  ANY 32 
ANY C8   C8   C 0 1 N N N 60.123 108.316 79.774 1.513  2.461  -7.371 C8   ANY 33 
ANY C24  C24  C 0 1 N N N 49.290 96.880  81.508 -5.124 2.670  5.869  C24  ANY 34 
ANY C25  C25  C 0 1 N N N 51.488 96.272  78.148 -2.311 2.549  5.060  C25  ANY 35 
ANY C18  C18  C 0 1 N N N 49.780 99.038  86.532 4.757  0.164  3.436  C18  ANY 36 
ANY O2   O2   O 0 1 N N N 61.265 108.591 80.121 2.360  2.928  -6.639 O2   ANY 37 
ANY C19  C19  C 0 1 N N N 48.669 98.176  87.128 5.560  0.032  4.731  C19  ANY 38 
ANY C28  C28  C 0 1 N N N 48.387 98.592  88.564 7.052  0.183  4.424  C28  ANY 39 
ANY C29  C29  C 0 1 N N N 48.351 97.385  89.482 7.855  0.051  5.720  C29  ANY 40 
ANY H3   H3   H 0 1 N N N 61.894 107.089 81.711 1.114  3.460  -5.013 H3   ANY 41 
ANY H4   H4   H 0 1 N N N 62.456 105.312 83.368 0.944  3.144  -2.580 H4   ANY 42 
ANY H5   H5   H 0 1 N N N 60.872 103.520 83.932 0.185  0.999  -1.659 H5   ANY 43 
ANY HN1  HN1  H 0 1 N N N 58.509 107.095 79.928 -0.078 1.227  -7.461 HN1  ANY 44 
ANY HN2  HN2  H 0 1 N N N 56.996 103.847 81.465 -0.394 -0.649 -1.103 HN2  ANY 45 
ANY HO1  HO1  H 0 1 N N N 57.151 104.572 81.087 0.506  -1.262 -5.968 HO1  ANY 46 
ANY H9   H9   H 0 1 N N N 56.717 101.266 82.861 -1.251 -3.357 -1.972 H9   ANY 47 
ANY H10  H10  H 0 1 N N N 55.381 102.382 84.325 -0.329 -4.168 0.194  H10  ANY 48 
ANY H11  H11  H 0 1 N N N 53.637 100.354 79.769 -1.298 -0.049 -0.422 H11  ANY 49 
ANY H12  H12  H 0 1 N N N 54.211 98.177  81.903 -1.499 -1.016 2.272  H12  ANY 50 
ANY H13  H13  H 0 1 N N N 52.033 100.326 82.007 0.341  1.102  1.003  H13  ANY 51 
ANY H151 1H15 H 0 0 N N N 51.369 97.908  82.801 0.789  -0.983 3.197  H151 ANY 52 
ANY H152 2H15 H 0 0 N N N 52.618 97.969  83.954 0.664  0.773  3.453  H152 ANY 53 
ANY H161 1H16 H 0 0 N N N 51.534 100.199 84.925 2.646  1.124  2.004  H161 ANY 54 
ANY H162 2H16 H 0 0 N N N 50.264 100.026 83.837 2.770  -0.632 1.748  H162 ANY 55 
ANY H22  H22  H 0 1 N N N 51.568 95.040  79.482 -3.780 2.768  3.500  H22  ANY 56 
ANY H261 1H26 H 0 0 N N N 53.651 104.229 83.769 2.065  -3.823 -0.347 H261 ANY 57 
ANY H262 2H26 H 0 0 N N N 55.344 104.649 83.209 1.124  -4.124 -1.827 H262 ANY 58 
ANY H263 3H26 H 0 0 N N N 54.229 104.116 82.034 1.632  -2.468 -1.417 H263 ANY 59 
ANY H271 1H27 H 0 0 N N N 54.160 98.282  78.647 -3.532 0.985  -0.711 H271 ANY 60 
ANY H272 2H27 H 0 0 N N N 55.700 99.322  78.606 -3.779 0.941  1.050  H272 ANY 61 
ANY H273 3H27 H 0 0 N N N 55.690 98.027  79.671 -2.503 1.969  0.356  H273 ANY 62 
ANY H231 1H23 H 0 0 N N N 49.386 96.287  79.563 -5.370 1.100  4.415  H231 ANY 63 
ANY H232 2H23 H 0 0 N N N 50.039 95.135  80.775 -4.220 0.720  5.719  H232 ANY 64 
ANY H171 1H17 H 0 0 N N N 49.586 97.753  84.761 3.083  -0.964 4.186  H171 ANY 65 
ANY H172 2H17 H 0 0 N N N 51.059 97.538  85.564 2.959  0.792  4.441  H172 ANY 66 
ANY H8   H8   H 0 1 N N N 59.719 109.018 79.025 1.534  2.679  -8.429 H8   ANY 67 
ANY H241 1H24 H 0 0 N N N 48.326 96.923  82.067 -5.947 2.322  6.494  H241 ANY 68 
ANY H242 2H24 H 0 0 N N N 50.001 96.782  82.361 -4.331 3.070  6.502  H242 ANY 69 
ANY H243 3H24 H 0 0 N N N 49.348 97.934  81.149 -5.481 3.450  5.198  H243 ANY 70 
ANY H251 1H25 H 0 0 N N N 50.659 95.878  77.514 -1.953 1.769  5.731  H251 ANY 71 
ANY H252 2H25 H 0 0 N N N 51.644 97.347  77.899 -1.487 2.897  4.435  H252 ANY 72 
ANY H253 3H25 H 0 0 N N N 52.446 95.822  77.798 -2.699 3.383  5.645  H253 ANY 73 
ANY H181 1H18 H 0 0 N N N 50.569 99.280  87.281 4.940  1.143  2.993  H181 ANY 74 
ANY H182 2H18 H 0 0 N N N 49.434 100.076 86.317 5.065  -0.613 2.737  H182 ANY 75 
ANY H191 1H19 H 0 0 N N N 47.746 98.195  86.501 5.378  -0.946 5.174  H191 ANY 76 
ANY H192 2H19 H 0 0 N N N 48.899 97.088  87.048 5.253  0.810  5.430  H192 ANY 77 
ANY H281 1H28 H 0 0 N N N 49.114 99.358  88.920 7.235  1.162  3.981  H281 ANY 78 
ANY H282 2H28 H 0 0 N N N 47.452 99.195  88.641 7.359  -0.594 3.726  H282 ANY 79 
ANY H291 1H29 H 0 0 N N N 48.144 97.689  90.534 8.917  0.158  5.501  H291 ANY 80 
ANY H292 2H29 H 0 0 N N N 47.624 96.618  89.125 7.547  0.829  6.419  H292 ANY 81 
ANY H293 3H29 H 0 0 N N N 49.285 96.781  89.404 7.672  -0.927 6.163  H293 ANY 82 
# 
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 
ANY C1  C2   DOUB Y N 1  
ANY C1  C6   SING Y N 2  
ANY C1  O1   SING N N 3  
ANY C2  C3   SING Y N 4  
ANY C2  N1   SING N N 5  
ANY C3  C4   DOUB Y N 6  
ANY C3  H3   SING N N 7  
ANY C4  C5   SING Y N 8  
ANY C4  H4   SING N N 9  
ANY C5  C6   DOUB Y N 10 
ANY C5  H5   SING N N 11 
ANY C6  C7   SING N N 12 
ANY C7  N2   SING N N 13 
ANY C7  O3   DOUB N N 14 
ANY N1  C8   SING N N 15 
ANY N1  HN1  SING N N 16 
ANY N2  C9   SING N N 17 
ANY N2  HN2  SING N N 18 
ANY O1  HO1  SING N N 19 
ANY C9  C10  SING N N 20 
ANY C9  C20  SING N N 21 
ANY C9  H9   SING N N 22 
ANY C10 O5   SING N N 23 
ANY C10 C26  SING N N 24 
ANY C10 H10  SING N N 25 
ANY O4  C11  SING N N 26 
ANY O4  C20  SING N N 27 
ANY O5  C14  SING N N 28 
ANY C11 C12  SING N N 29 
ANY C11 C27  SING N N 30 
ANY C11 H11  SING N N 31 
ANY C12 C13  SING N N 32 
ANY C12 O8   SING N N 33 
ANY C12 H12  SING N N 34 
ANY C13 C14  SING N N 35 
ANY C13 C15  SING N N 36 
ANY C13 H13  SING N N 37 
ANY C14 O6   DOUB N N 38 
ANY C15 C16  SING N N 39 
ANY C15 H151 SING N N 40 
ANY C15 H152 SING N N 41 
ANY C16 C17  SING N N 42 
ANY C16 H161 SING N N 43 
ANY C16 H162 SING N N 44 
ANY C20 O7   DOUB N N 45 
ANY O8  C21  SING N N 46 
ANY C21 C22  SING N N 47 
ANY C21 O9   DOUB N N 48 
ANY C22 C23  SING N N 49 
ANY C22 C25  SING N N 50 
ANY C22 H22  SING N N 51 
ANY C26 H261 SING N N 52 
ANY C26 H262 SING N N 53 
ANY C26 H263 SING N N 54 
ANY C27 H271 SING N N 55 
ANY C27 H272 SING N N 56 
ANY C27 H273 SING N N 57 
ANY C23 C24  SING N N 58 
ANY C23 H231 SING N N 59 
ANY C23 H232 SING N N 60 
ANY C17 C18  SING N N 61 
ANY C17 H171 SING N N 62 
ANY C17 H172 SING N N 63 
ANY C8  O2   DOUB N N 64 
ANY C8  H8   SING N N 65 
ANY C24 H241 SING N N 66 
ANY C24 H242 SING N N 67 
ANY C24 H243 SING N N 68 
ANY C25 H251 SING N N 69 
ANY C25 H252 SING N N 70 
ANY C25 H253 SING N N 71 
ANY C18 C19  SING N N 72 
ANY C18 H181 SING N N 73 
ANY C18 H182 SING N N 74 
ANY C19 C28  SING N N 75 
ANY C19 H191 SING N N 76 
ANY C19 H192 SING N N 77 
ANY C28 C29  SING N N 78 
ANY C28 H281 SING N N 79 
ANY C28 H282 SING N N 80 
ANY C29 H291 SING N N 81 
ANY C29 H292 SING N N 82 
ANY C29 H293 SING N N 83 
# 
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 
ANY SMILES           ACDLabs              10.04 O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(OC(=O)C(C)CC)C(C(=O)OC2C)CCCCCCC)C 
ANY InChI            InChI                1.02b 
InChI=1/C29H42N2O9/c1-6-8-9-10-11-13-21-25(40-27(35)17(3)7-2)19(5)39-29(37)23(18(4)38-28(21)36)31-26(34)20-14-12-15-22(24(20)33)30-16-32/h12,14-19,21,23,25,33H,6-11,13H2,1-5H3,(H,30,32)(H,31,34)/t17-,18-,19+,21-,23+,25+/m1/s1/f/h30-31H 
ANY InChIKey         InChI                1.02b BSSBWOQOFMLGAF-HGBQAHAXDP 
ANY SMILES_CANONICAL CACTVS               3.341 CCCCCCC[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 
ANY SMILES           CACTVS               3.341 CCCCCCC[CH]1[CH](OC(=O)[CH](C)CC)[CH](C)OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O 
ANY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCC[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 
ANY SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCC1C(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 
ANY "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3S,6S,7R,8R)-3-({[3-(formylamino)-2-hydroxyphenyl]carbonyl}amino)-8-heptyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl (2R)-2-methylbutanoate (non-preferred name)" 
ANY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxy-phenyl)carbonylamino]-8-heptyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2R)-2-methylbutanoate"                         
# 
