data_7YU # _chem_comp.id 7YU _chem_comp.name "(+)-Yatakemycin" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H29 N5 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-21 _chem_comp.pdbx_modified_date 2017-12-01 _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 679.698 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7YU _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 5X5M _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7YU C10 C1 C 0 1 Y N N 110.782 6.246 244.041 -11.045 -1.340 0.924 C10 7YU 1 7YU C13 C2 C 0 1 Y N N 108.097 6.674 243.375 -9.506 0.607 -0.315 C13 7YU 2 7YU C15 C3 C 0 1 N N S 102.471 5.895 242.310 -3.516 -1.052 -0.294 C15 7YU 3 7YU C17 C4 C 0 1 N N N 96.564 5.418 243.827 2.323 -0.596 -0.558 C17 7YU 4 7YU C20 C5 C 0 1 N N R 101.701 5.366 243.506 -2.728 0.194 -0.730 C20 7YU 5 7YU C21 C6 C 0 1 N N N 102.511 5.405 244.720 -3.558 1.367 -0.241 C21 7YU 6 7YU C22 C7 C 0 1 N N N 102.168 5.551 245.974 -2.944 2.515 0.080 C22 7YU 7 7YU C24 C8 C 0 1 Y N N 99.719 5.398 245.291 -0.669 1.463 -0.205 C24 7YU 8 7YU C26 C9 C 0 1 Y N N 90.757 3.124 240.659 9.202 0.401 0.529 C26 7YU 9 7YU C28 C10 C 0 1 N N N 95.483 3.135 241.262 4.844 1.975 0.275 C28 7YU 10 7YU C1 C11 C 0 1 N N N 101.515 4.803 242.144 -3.332 -0.731 -1.781 C1 7YU 11 7YU C2 C12 C 0 1 N N N 112.549 5.164 245.299 -11.128 -3.257 2.327 C2 7YU 12 7YU C3 C13 C 0 1 N N N 88.406 0.357 238.740 13.293 0.751 1.145 C3 7YU 13 7YU S1 S1 S 0 1 N N N 90.032 0.904 239.325 11.898 -0.332 0.746 S1 7YU 14 7YU O1 O1 O 0 1 N N N 88.506 2.887 240.043 10.809 2.002 1.058 O1 7YU 15 7YU C4 C14 C 0 1 N N N 89.589 2.460 240.048 10.580 0.836 0.798 C4 7YU 16 7YU C5 C15 C 0 1 N N N 90.893 7.568 242.056 7.349 -3.557 -1.808 C5 7YU 17 7YU O2 O2 O 0 1 N N N 93.899 7.024 243.622 4.321 -2.627 -0.700 O2 7YU 18 7YU O3 O3 O 0 1 N N N 111.475 7.619 242.295 -13.003 -0.364 -0.030 O3 7YU 19 7YU O4 O4 O 0 1 N N N 112.141 6.064 244.295 -11.809 -2.289 1.527 O4 7YU 20 7YU O5 O5 O 0 1 N N N 104.904 5.049 246.072 -5.885 2.623 -1.168 O5 7YU 21 7YU N1 N1 N 0 1 Y N N 107.360 5.389 245.123 -7.537 -0.132 0.472 N1 7YU 22 7YU C6 C16 C 0 1 Y N N 106.319 5.810 244.458 -7.294 0.977 -0.318 C6 7YU 23 7YU C7 C17 C 0 1 Y N N 106.729 6.560 243.506 -8.476 1.447 -0.801 C7 7YU 24 7YU C8 C18 C 0 1 Y N N 109.076 7.309 242.607 -10.899 0.601 -0.480 C8 7YU 25 7YU C9 C19 C 0 1 Y N N 110.431 7.041 242.959 -11.653 -0.360 0.132 C9 7YU 26 7YU C11 C20 C 0 1 Y N N 109.803 5.651 244.802 -9.676 -1.346 1.103 C11 7YU 27 7YU C12 C21 C 0 1 Y N N 108.548 5.884 244.447 -8.892 -0.375 0.487 C12 7YU 28 7YU C14 C22 C 0 1 N N N 103.839 6.222 242.809 -4.760 -0.444 0.409 C14 7YU 29 7YU C16 C23 C 0 1 N N N 104.973 5.434 245.002 -5.974 1.559 -0.586 C16 7YU 30 7YU O6 O6 O 0 1 N N N 95.950 5.943 244.655 2.460 -1.764 -0.869 O6 7YU 31 7YU O7 O7 O 0 1 N N N 100.269 5.463 247.631 -1.022 3.712 0.261 O7 7YU 32 7YU N2 N2 N 0 1 N N N 103.849 5.698 244.242 -4.860 0.914 -0.187 N2 7YU 33 7YU N3 N3 N 0 1 Y N N 98.361 5.380 245.195 0.686 1.292 -0.162 N3 7YU 34 7YU C18 C24 C 0 1 Y N N 98.021 5.379 244.065 0.978 -0.003 -0.496 C18 7YU 35 7YU C19 C25 C 0 1 Y N N 98.860 5.377 243.194 -0.208 -0.657 -0.766 C19 7YU 36 7YU C23 C26 C 0 1 N N N 100.722 5.435 246.358 -1.535 2.625 0.058 C23 7YU 37 7YU C25 C27 C 0 1 Y N N 100.201 5.385 243.789 -1.237 0.259 -0.591 C25 7YU 38 7YU N4 N4 N 0 1 Y N N 90.627 4.209 241.418 8.815 -0.891 0.224 N4 7YU 39 7YU C27 C28 C 0 1 Y N N 92.012 2.864 240.588 8.105 1.203 0.545 C27 7YU 40 7YU C29 C29 C 0 1 N N N 96.538 4.151 241.594 3.378 1.594 0.010 C29 7YU 41 7YU N5 N5 N 0 1 N N N 95.950 4.918 242.637 3.405 0.156 -0.270 N5 7YU 42 7YU O8 O8 O 0 1 N N N 91.265 6.627 243.045 6.985 -3.193 -0.475 O8 7YU 43 7YU C30 C30 C 0 1 Y N N 94.231 3.968 241.603 5.609 0.680 0.118 C30 7YU 44 7YU C31 C31 C 0 1 Y N N 94.560 4.932 242.402 4.720 -0.323 -0.194 C31 7YU 45 7YU C32 C32 C 0 1 Y N N 93.537 5.914 242.941 5.197 -1.633 -0.391 C32 7YU 46 7YU C33 C33 C 0 1 Y N N 92.235 5.721 242.644 6.543 -1.920 -0.281 C33 7YU 47 7YU C34 C34 C 0 1 Y N N 91.899 4.672 241.874 7.450 -0.910 0.037 C34 7YU 48 7YU C35 C35 C 0 1 Y N N 92.820 3.692 241.272 6.979 0.401 0.241 C35 7YU 49 7YU H1 H1 H 0 1 N N N 101.991 6.831 241.988 -3.047 -1.929 0.152 H1 7YU 50 7YU H2 H2 H 0 1 N N N 102.918 5.753 246.725 -3.537 3.373 0.360 H2 7YU 51 7YU H3 H3 H 0 1 N N N 95.509 2.845 240.201 5.184 2.708 -0.456 H3 7YU 52 7YU H4 H4 H 0 1 N N N 95.564 2.236 241.890 4.959 2.365 1.287 H4 7YU 53 7YU H5 H5 H 0 1 N N N 100.573 4.982 241.605 -2.648 -1.360 -2.351 H5 7YU 54 7YU H6 H6 H 0 1 N N N 101.880 3.790 241.919 -4.203 -0.369 -2.329 H6 7YU 55 7YU H7 H7 H 0 1 N N N 113.647 5.151 245.357 -11.852 -3.954 2.749 H7 7YU 56 7YU H8 H8 H 0 1 N N N 112.135 5.482 246.267 -10.415 -3.803 1.709 H8 7YU 57 7YU H9 H9 H 0 1 N N N 112.183 4.155 245.058 -10.596 -2.753 3.134 H9 7YU 58 7YU H10 H10 H 0 1 N N N 88.503 -0.623 238.251 14.214 0.169 1.154 H10 7YU 59 7YU H11 H11 H 0 1 N N N 87.718 0.274 239.594 13.368 1.538 0.394 H11 7YU 60 7YU H12 H12 H 0 1 N N N 88.010 1.089 238.020 13.136 1.199 2.126 H12 7YU 61 7YU H13 H13 H 0 1 N N N 90.123 8.242 242.461 8.156 -2.911 -2.154 H13 7YU 62 7YU H14 H14 H 0 1 N N N 91.774 8.155 241.759 7.682 -4.595 -1.822 H14 7YU 63 7YU H15 H15 H 0 1 N N N 90.492 7.039 241.179 6.486 -3.443 -2.464 H15 7YU 64 7YU H16 H16 H 0 1 N N N 94.692 6.849 244.115 4.179 -2.744 -1.649 H16 7YU 65 7YU H17 H17 H 0 1 N N N 112.295 7.320 242.671 -13.308 -0.885 -0.786 H17 7YU 66 7YU H18 H18 H 0 1 N N N 107.343 4.827 245.950 -6.864 -0.651 0.939 H18 7YU 67 7YU H19 H19 H 0 1 N N N 106.045 7.073 242.845 -8.605 2.302 -1.448 H19 7YU 68 7YU H20 H20 H 0 1 N N N 108.820 7.968 241.790 -11.375 1.354 -1.091 H20 7YU 69 7YU H21 H21 H 0 1 N N N 110.045 5.024 245.648 -9.214 -2.103 1.720 H21 7YU 70 7YU H22 H22 H 0 1 N N N 104.606 5.717 242.204 -5.652 -1.029 0.185 H22 7YU 71 7YU H23 H23 H 0 1 N N N 104.012 7.308 242.789 -4.601 -0.381 1.485 H23 7YU 72 7YU H25 H25 H 0 1 N N N 97.737 5.369 245.976 1.334 1.976 0.067 H25 7YU 73 7YU H26 H26 H 0 1 N N N 98.653 5.370 242.134 -0.316 -1.691 -1.058 H26 7YU 74 7YU H28 H28 H 0 1 N N N 89.754 4.643 241.640 9.406 -1.657 0.153 H28 7YU 75 7YU H29 H29 H 0 1 N N N 92.394 2.032 240.015 8.094 2.263 0.752 H29 7YU 76 7YU H30 H30 H 0 1 N N N 97.460 3.661 241.939 2.769 1.797 0.891 H30 7YU 77 7YU H31 H31 H 0 1 N N N 96.763 4.782 240.722 2.994 2.140 -0.851 H31 7YU 78 # 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 7YU C3 S1 SING N N 1 7YU S1 C4 SING N N 2 7YU O1 C4 DOUB N N 3 7YU C4 C26 SING N N 4 7YU C27 C26 DOUB Y N 5 7YU C27 C35 SING Y N 6 7YU C26 N4 SING Y N 7 7YU C28 C29 SING N N 8 7YU C28 C30 SING N N 9 7YU C35 C30 DOUB Y N 10 7YU C35 C34 SING Y N 11 7YU N4 C34 SING Y N 12 7YU C29 N5 SING N N 13 7YU C30 C31 SING Y N 14 7YU C34 C33 DOUB Y N 15 7YU C5 O8 SING N N 16 7YU C1 C15 SING N N 17 7YU C1 C20 SING N N 18 7YU O3 C9 SING N N 19 7YU C15 C14 SING N N 20 7YU C15 C20 SING N N 21 7YU C31 N5 SING N N 22 7YU C31 C32 DOUB Y N 23 7YU C8 C9 DOUB Y N 24 7YU C8 C13 SING Y N 25 7YU N5 C17 SING N N 26 7YU C33 C32 SING Y N 27 7YU C33 O8 SING N N 28 7YU C14 N2 SING N N 29 7YU C32 O2 SING N N 30 7YU C9 C10 SING Y N 31 7YU C19 C25 SING Y N 32 7YU C19 C18 DOUB Y N 33 7YU C13 C7 SING Y N 34 7YU C13 C12 DOUB Y N 35 7YU C7 C6 DOUB Y N 36 7YU C20 C25 SING N N 37 7YU C20 C21 SING N N 38 7YU C25 C24 DOUB Y N 39 7YU C17 C18 SING N N 40 7YU C17 O6 DOUB N N 41 7YU C10 O4 SING N N 42 7YU C10 C11 DOUB Y N 43 7YU C18 N3 SING Y N 44 7YU N2 C21 SING N N 45 7YU N2 C16 SING N N 46 7YU O4 C2 SING N N 47 7YU C12 C11 SING Y N 48 7YU C12 N1 SING Y N 49 7YU C6 C16 SING N N 50 7YU C6 N1 SING Y N 51 7YU C21 C22 DOUB N N 52 7YU C16 O5 DOUB N N 53 7YU N3 C24 SING Y N 54 7YU C24 C23 SING N N 55 7YU C22 C23 SING N N 56 7YU C23 O7 DOUB N N 57 7YU C15 H1 SING N N 58 7YU C22 H2 SING N N 59 7YU C28 H3 SING N N 60 7YU C28 H4 SING N N 61 7YU C1 H5 SING N N 62 7YU C1 H6 SING N N 63 7YU C2 H7 SING N N 64 7YU C2 H8 SING N N 65 7YU C2 H9 SING N N 66 7YU C3 H10 SING N N 67 7YU C3 H11 SING N N 68 7YU C3 H12 SING N N 69 7YU C5 H13 SING N N 70 7YU C5 H14 SING N N 71 7YU C5 H15 SING N N 72 7YU O2 H16 SING N N 73 7YU O3 H17 SING N N 74 7YU N1 H18 SING N N 75 7YU C7 H19 SING N N 76 7YU C8 H20 SING N N 77 7YU C11 H21 SING N N 78 7YU C14 H22 SING N N 79 7YU C14 H23 SING N N 80 7YU N3 H25 SING N N 81 7YU C19 H26 SING N N 82 7YU N4 H28 SING N N 83 7YU C27 H29 SING N N 84 7YU C29 H30 SING N N 85 7YU C29 H31 SING N N 86 # 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 7YU InChI InChI 1.03 "InChI=1S/C35H29N5O8S/c1-47-25-10-19-14(7-23(25)41)6-20(36-19)33(45)40-13-15-12-35(15)18-9-21(37-28(18)24(42)11-26(35)40)32(44)39-5-4-16-17-8-22(34(46)49-3)38-27(17)31(48-2)30(43)29(16)39/h6-11,15,36-38,41,43H,4-5,12-13H2,1-3H3/t15-,35-/m1/s1" 7YU InChIKey InChI 1.03 CMFSXTISUXTEGX-QXPWRNTLSA-N 7YU SMILES_CANONICAL CACTVS 3.385 "COc1cc2[nH]c(cc2cc1O)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c6[nH]c(cc56)C(=O)N7CCc8c9cc([nH]c9c(OC)c(O)c78)C(=O)SC" 7YU SMILES CACTVS 3.385 "COc1cc2[nH]c(cc2cc1O)C(=O)N3C[CH]4C[C]45C3=CC(=O)c6[nH]c(cc56)C(=O)N7CCc8c9cc([nH]c9c(OC)c(O)c78)C(=O)SC" 7YU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1O)cc([nH]2)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c6c5cc([nH]6)C(=O)N7CCc8c7c(c(c9c8cc([nH]9)C(=O)SC)OC)O" 7YU SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc2c(cc1O)cc([nH]2)C(=O)N3CC4CC45C3=CC(=O)c6c5cc([nH]6)C(=O)N7CCc8c7c(c(c9c8cc([nH]9)C(=O)SC)OC)O" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7YU "Create component" 2017-02-21 PDBJ 7YU "Initial release" 2017-12-06 RCSB #