data_9TN # _chem_comp.id 9TN _chem_comp.name "DEBUTANOYL THAPSIGARGIN" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H44 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-11 _chem_comp.pdbx_modified_date 2023-09-23 _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 580.664 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9TN _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 2YFY _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 9TN CAA CAA C 0 1 N N N -2.639 13.328 77.931 2.053 7.057 -1.473 CAA 9TN 1 9TN CAB CAB C 0 1 N N N -2.666 4.694 74.100 11.008 -2.329 1.558 CAB 9TN 2 9TN CAC CAC C 0 1 N N N -8.898 12.154 82.260 0.709 -3.631 -3.367 CAC 9TN 3 9TN CAD CAD C 0 1 N N N -1.338 10.924 79.083 1.242 4.540 -2.504 CAD 9TN 4 9TN CAE CAE C 0 1 N N N -1.209 11.092 84.224 -2.200 2.837 1.108 CAE 9TN 5 9TN CAF CAF C 0 1 N N N -5.004 11.491 89.725 -5.069 -1.593 2.936 CAF 9TN 6 9TN CAG CAG C 0 1 N N N -5.527 12.829 83.661 -2.262 -0.804 -2.150 CAG 9TN 7 9TN CAO CAO C 0 1 N N N -2.437 13.147 79.378 1.609 5.966 -0.534 CAO 9TN 8 9TN CAP CAP C 0 1 N N N -2.951 6.070 74.722 9.908 -1.631 0.756 CAP 9TN 9 9TN CAQ CAQ C 0 1 N N N -4.264 6.028 75.495 8.547 -1.934 1.385 CAQ 9TN 10 9TN CAR CAR C 0 1 N N N -4.346 7.270 76.370 7.446 -1.236 0.584 CAR 9TN 11 9TN CAS CAS C 0 1 N N N -4.915 6.841 77.714 6.085 -1.540 1.213 CAS 9TN 12 9TN CAT CAT C 0 1 N N N -5.014 8.078 78.568 4.985 -0.841 0.411 CAT 9TN 13 9TN CAU CAU C 0 1 N N N -5.300 7.667 80.040 3.624 -1.145 1.041 CAU 9TN 14 9TN OAV OAV O 0 1 N N N -2.429 10.688 87.070 -4.339 1.067 1.188 OAV 9TN 15 9TN CAW CAW C 0 1 N N N -6.754 11.678 85.483 -2.364 -2.712 -0.547 CAW 9TN 16 9TN OAH OAH O 0 1 N N N -8.811 10.796 84.261 -1.598 -3.273 -3.050 OAH 9TN 17 9TN OAI OAI O 0 1 N N N -5.796 10.077 80.235 2.828 0.207 -0.716 OAI 9TN 18 9TN OAJ OAJ O 0 1 N N N -2.809 12.553 82.026 0.784 3.919 1.098 OAJ 9TN 19 9TN OAK OAK O 0 1 N N N -1.965 11.086 89.390 -6.563 0.914 1.689 OAK 9TN 20 9TN OAL OAL O 0 1 N N N -5.494 13.521 86.251 -4.324 -1.722 -1.490 OAL 9TN 21 9TN OAM OAM O 0 1 N N N -3.971 13.232 88.395 -6.193 -1.810 0.791 OAM 9TN 22 9TN OAN OAN O 0 1 N N N -5.253 10.078 87.278 -2.842 -1.501 1.760 OAN 9TN 23 9TN OAX OAX O 0 1 N N N -5.167 8.936 82.131 1.257 -0.583 0.622 OAX 9TN 24 9TN OAY OAY O 0 1 N N N -6.920 10.988 83.166 -0.293 -2.131 -1.681 OAY 9TN 25 9TN OAZ OAZ O 0 1 N N N -2.332 10.387 81.607 0.410 2.526 -0.591 OAZ 9TN 26 9TN CBA CBA C 0 1 N N N -8.279 11.198 83.225 -0.479 -2.999 -2.688 CBA 9TN 27 9TN CBB CBB C 0 1 N N N -1.928 12.010 79.910 1.228 4.785 -1.017 CBB 9TN 28 9TN CBC CBC C 0 1 N N N -5.461 9.023 80.764 2.541 -0.457 0.251 CBC 9TN 29 9TN CBD CBD C 0 1 N N N -2.313 11.707 81.269 0.795 3.721 -0.101 CBD 9TN 30 9TN CBE CBE C 0 1 N N N -2.599 10.586 84.048 -1.494 1.606 0.600 CBE 9TN 31 9TN CBF CBF C 0 1 N N N -2.727 11.130 88.455 -5.486 0.406 1.480 CBF 9TN 32 9TN CBG CBG C 0 1 N N N -3.660 10.803 84.841 -2.096 0.492 0.307 CBG 9TN 33 9TN CBH CBH C 0 1 N N S -3.510 11.397 86.187 -3.578 0.216 0.292 CBH 9TN 34 9TN CBI CBI C 0 1 N N S -4.556 10.102 82.708 0.267 0.107 -0.185 CBI 9TN 35 9TN CBJ CBJ C 0 1 N N S -5.944 12.253 86.655 -3.773 -2.248 -0.281 CBJ 9TN 36 9TN CBK CBK C 0 1 N N S -4.141 11.822 88.497 -5.184 -1.086 1.498 CBK 9TN 37 9TN CBL CBL C 0 1 N N S -3.005 9.936 82.744 -0.005 1.522 0.372 CBL 9TN 38 9TN CBM CBM C 0 1 N N S -6.046 11.484 84.189 -1.483 -1.562 -1.074 CBM 9TN 39 9TN CBN CBN C 0 1 N N R -4.963 10.380 84.214 -1.089 -0.566 -0.064 CBN 9TN 40 9TN CBO CBO C 0 1 N N R -4.741 11.364 87.129 -3.833 -1.195 0.778 CBO 9TN 41 9TN HAA1 HAA1 H 0 0 N N N -3.061 14.326 77.741 2.916 6.716 -2.044 HAA1 9TN 42 9TN HAA2 HAA2 H 0 0 N N N -1.674 13.233 77.412 1.239 7.302 -2.156 HAA2 9TN 43 9TN HAA3 HAA3 H 0 0 N N N -3.333 12.560 77.559 2.324 7.943 -0.899 HAA3 9TN 44 9TN HAO HAO H 0 1 N N N -2.706 13.954 80.043 1.599 6.141 0.532 HAO 9TN 45 9TN HAB1 HAB1 H 0 0 N N N -1.718 4.732 73.544 10.994 -1.966 2.586 HAB1 9TN 46 9TN HAB2 HAB2 H 0 0 N N N -2.594 3.939 74.897 10.836 -3.405 1.550 HAB2 9TN 47 9TN HAB3 HAB3 H 0 0 N N N -3.483 4.426 73.414 11.977 -2.113 1.109 HAB3 9TN 48 9TN HAP1 HAP1 H 0 0 N N N -2.133 6.337 75.407 10.080 -0.554 0.763 HAP1 9TN 49 9TN HAP2 HAP2 H 0 0 N N N -3.022 6.824 73.924 9.921 -1.994 -0.272 HAP2 9TN 50 9TN HAC1 HAC1 H 0 0 N N N -9.898 12.441 82.618 1.024 -3.007 -4.204 HAC1 9TN 51 9TN HAC2 HAC2 H 0 0 N N N -8.267 13.051 82.177 1.529 -3.722 -2.654 HAC2 9TN 52 9TN HAC3 HAC3 H 0 0 N N N -8.985 11.674 81.274 0.435 -4.620 -3.734 HAC3 9TN 53 9TN HAD1 HAD1 H 0 0 N N N -0.995 10.109 79.738 2.214 4.143 -2.798 HAD1 9TN 54 9TN HAD2 HAD2 H 0 0 N N N -2.098 10.539 78.387 0.463 3.823 -2.761 HAD2 9TN 55 9TN HAD3 HAD3 H 0 0 N N N -0.485 11.320 78.512 1.060 5.478 -3.029 HAD3 9TN 56 9TN HAE1 HAE1 H 0 0 N N N -0.580 10.731 83.397 -2.240 2.809 2.197 HAE1 9TN 57 9TN HAE2 HAE2 H 0 0 N N N -1.217 12.192 84.226 -1.656 3.726 0.787 HAE2 9TN 58 9TN HAE3 HAE3 H 0 0 N N N -0.804 10.727 85.179 -3.213 2.866 0.707 HAE3 9TN 59 9TN HAF1 HAF1 H 0 0 N N N -5.133 10.401 89.800 -4.793 -2.647 2.929 HAF1 9TN 60 9TN HAF2 HAF2 H 0 0 N N N -4.508 11.865 90.633 -4.305 -1.021 3.463 HAF2 9TN 61 9TN HAF3 HAF3 H 0 0 N N N -5.989 11.970 89.621 -6.027 -1.472 3.443 HAF3 9TN 62 9TN HAG1 HAG1 H 0 0 N N N -5.006 12.672 82.705 -3.091 -0.267 -1.689 HAG1 9TN 63 9TN HAG2 HAG2 H 0 0 N N N -6.374 13.514 83.509 -1.600 -0.093 -2.645 HAG2 9TN 64 9TN HAG3 HAG3 H 0 0 N N N -4.829 13.265 84.391 -2.650 -1.511 -2.883 HAG3 9TN 65 9TN HAQ1 HAQ1 H 0 0 N N N -5.109 6.013 74.791 8.375 -3.011 1.378 HAQ1 9TN 66 9TN HAQ2 HAQ2 H 0 0 N N N -4.295 5.127 76.125 8.533 -1.572 2.413 HAQ2 9TN 67 9TN HAR1 HAR1 H 0 0 N N N -3.343 7.701 76.506 7.618 -0.160 0.591 HAR1 9TN 68 9TN HAR2 HAR2 H 0 0 N N N -5.006 8.016 75.903 7.460 -1.599 -0.444 HAR2 9TN 69 9TN HAS1 HAS1 H 0 0 N N N -5.912 6.396 77.577 5.913 -2.616 1.206 HAS1 9TN 70 9TN HAS2 HAS2 H 0 0 N N N -4.248 6.107 78.189 6.072 -1.177 2.241 HAS2 9TN 71 9TN HAT1 HAT1 H 0 0 N N N -4.066 8.634 78.520 5.157 0.235 0.419 HAT1 9TN 72 9TN HAT2 HAT2 H 0 0 N N N -5.832 8.714 78.199 4.999 -1.204 -0.617 HAT2 9TN 73 9TN HAU1 HAU1 H 0 0 N N N -6.222 7.071 80.111 3.452 -2.221 1.033 HAU1 9TN 74 9TN HAU2 HAU2 H 0 0 N N N -4.460 7.094 80.459 3.611 -0.782 2.069 HAU2 9TN 75 9TN HBH HBH H 0 1 N N N -3.206 12.448 86.073 -3.960 0.320 -0.724 HBH 9TN 76 9TN HAW1 HAW1 H 0 0 N N N -7.139 10.697 85.798 -1.920 -3.063 0.384 HAW1 9TN 77 9TN HAW2 HAW2 H 0 0 N N N -7.597 12.361 85.299 -2.386 -3.531 -1.266 HAW2 9TN 78 9TN HBJ HBJ H 0 1 N N N -6.626 12.363 87.511 -4.372 -3.102 0.036 HBJ 9TN 79 9TN HAL HAL H 0 1 N N N -4.986 13.915 86.950 -4.361 -2.359 -2.216 HAL 9TN 80 9TN HAM HAM H 0 1 N N N -3.437 13.433 87.635 -7.073 -1.747 1.187 HAM 9TN 81 9TN HAN HAN H 0 1 N N N -6.003 10.101 87.860 -2.920 -2.389 2.135 HAN 9TN 82 9TN HBI HBI H 0 1 N N N -4.800 10.995 82.113 0.586 0.156 -1.226 HBI 9TN 83 9TN HBL HBL H 0 1 N N N -2.813 8.858 82.853 0.527 1.663 1.313 HBL 9TN 84 9TN HBN HBN H 0 1 N N N -5.352 9.462 84.679 -0.997 -1.153 0.849 HBN 9TN 85 # 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 9TN CAA CAO SING N N 1 9TN CAB CAP SING N N 2 9TN CAC CBA SING N N 3 9TN CAD CBB SING N N 4 9TN CAE CBE SING N N 5 9TN CAF CBK SING N N 6 9TN CAG CBM SING N N 7 9TN CAO CBB DOUB N E 8 9TN CAP CAQ SING N N 9 9TN CAQ CAR SING N N 10 9TN CAR CAS SING N N 11 9TN CAS CAT SING N N 12 9TN CAT CAU SING N N 13 9TN CAU CBC SING N N 14 9TN OAV CBF SING N N 15 9TN OAV CBH SING N N 16 9TN CAW CBJ SING N N 17 9TN CAW CBM SING N N 18 9TN OAH CBA DOUB N N 19 9TN OAI CBC DOUB N N 20 9TN OAJ CBD DOUB N N 21 9TN OAK CBF DOUB N N 22 9TN OAL CBJ SING N N 23 9TN OAM CBK SING N N 24 9TN OAN CBO SING N N 25 9TN OAX CBC SING N N 26 9TN OAX CBI SING N N 27 9TN OAY CBA SING N N 28 9TN OAY CBM SING N N 29 9TN OAZ CBD SING N N 30 9TN OAZ CBL SING N N 31 9TN CBB CBD SING N N 32 9TN CBE CBG DOUB N N 33 9TN CBE CBL SING N N 34 9TN CBF CBK SING N N 35 9TN CBG CBH SING N N 36 9TN CBG CBN SING N N 37 9TN CBH CBO SING N N 38 9TN CBI CBL SING N N 39 9TN CBI CBN SING N N 40 9TN CBJ CBO SING N N 41 9TN CBK CBO SING N N 42 9TN CBM CBN SING N N 43 9TN CAA HAA1 SING N N 44 9TN CAA HAA2 SING N N 45 9TN CAA HAA3 SING N N 46 9TN CAO HAO SING N N 47 9TN CAB HAB1 SING N N 48 9TN CAB HAB2 SING N N 49 9TN CAB HAB3 SING N N 50 9TN CAP HAP1 SING N N 51 9TN CAP HAP2 SING N N 52 9TN CAC HAC1 SING N N 53 9TN CAC HAC2 SING N N 54 9TN CAC HAC3 SING N N 55 9TN CAD HAD1 SING N N 56 9TN CAD HAD2 SING N N 57 9TN CAD HAD3 SING N N 58 9TN CAE HAE1 SING N N 59 9TN CAE HAE2 SING N N 60 9TN CAE HAE3 SING N N 61 9TN CAF HAF1 SING N N 62 9TN CAF HAF2 SING N N 63 9TN CAF HAF3 SING N N 64 9TN CAG HAG1 SING N N 65 9TN CAG HAG2 SING N N 66 9TN CAG HAG3 SING N N 67 9TN CAQ HAQ1 SING N N 68 9TN CAQ HAQ2 SING N N 69 9TN CAR HAR1 SING N N 70 9TN CAR HAR2 SING N N 71 9TN CAS HAS1 SING N N 72 9TN CAS HAS2 SING N N 73 9TN CAT HAT1 SING N N 74 9TN CAT HAT2 SING N N 75 9TN CAU HAU1 SING N N 76 9TN CAU HAU2 SING N N 77 9TN CBH HBH SING N N 78 9TN CAW HAW1 SING N N 79 9TN CAW HAW2 SING N N 80 9TN CBJ HBJ SING N N 81 9TN OAL HAL SING N N 82 9TN OAM HAM SING N N 83 9TN OAN HAN SING N N 84 9TN CBI HBI SING N N 85 9TN CBL HBL SING N N 86 9TN CBN HBN SING N N 87 # 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 9TN InChI InChI 1.06 "InChI=1S/C30H44O11/c1-8-10-11-12-13-14-20(33)38-24-22-21(17(4)23(24)39-26(34)16(3)9-2)25-30(37,29(7,36)27(35)40-25)19(32)15-28(22,6)41-18(5)31/h9,19,22-25,32,36-37H,8,10-15H2,1-7H3/b16-9+/t19-,22+,23-,24-,25-,28-,29+,30+/m0/s1" 9TN InChIKey InChI 1.06 UBPDDZPGODTCDF-NPAVTDDVSA-N 9TN SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(/C)=C/C)C(=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](O)C[C@](C)(OC(C)=O)[C@@H]12)C" 9TN SMILES CACTVS 3.385 "CCCCCCCC(=O)O[CH]1[CH](OC(=O)C(C)=CC)C(=C2[CH]3OC(=O)[C](C)(O)[C]3(O)[CH](O)C[C](C)(OC(C)=O)[CH]12)C" 9TN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C/C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)O)([C@](C(=O)O3)(C)O)O" 9TN SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)O)(C(C(=O)O3)(C)O)O" # _pdbx_chem_comp_identifier.comp_id 9TN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},7~{S},8~{S},9~{b}~{S})-6-acetyloxy-3,6,9-trimethyl-8-[(~{E})-2-methylbut-2-enoyl]oxy-3,3~{a},4-tris(oxidanyl)-2-oxidanylidene-4,5,6~{a},7,8,9~{b}-hexahydroazuleno[4,5-b]furan-7-yl] octanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9TN "Create component" 2011-04-11 EBI 9TN "Modify atom id" 2011-05-05 EBI 9TN "Modify linking type" 2011-05-05 EBI 9TN "Modify name" 2011-05-05 EBI 9TN "Modify descriptor" 2011-06-04 RCSB 9TN "Modify descriptor" 2023-09-23 RCSB #