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 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 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 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" ANY InChI InChI 1.03 "InChI=1S/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" ANY InChIKey InChI 1.03 BSSBWOQOFMLGAF-GMRPKDQWSA-N # # 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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ANY "Create component" 2004-06-14 RCSB ANY "Modify descriptor" 2011-06-04 RCSB ANY "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ANY _pdbx_chem_comp_synonyms.name ANTIMYCIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##