data_CW7 # _chem_comp.id CW7 _chem_comp.name "Cotylenin A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C33 H50 O11" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-07 _chem_comp.pdbx_modified_date 2021-03-13 _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 622.743 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CW7 _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 3SMK _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 CW7 C1 C1 C 0 1 N N N 27.976 -17.967 -4.737 3.186 -3.660 2.600 C1 CW7 1 CW7 O1 O1 O 0 1 N N N 27.994 -16.590 -5.164 4.059 -4.449 1.789 O1 CW7 2 CW7 CAA CAA C 0 1 N N N 21.587 -22.818 0.484 -4.378 1.627 -1.517 CAA CW7 3 CW7 CAB CAB C 0 1 N N N 22.802 -22.145 0.824 -3.136 1.160 -1.500 CAB CW7 4 CW7 CAC CAC C 0 1 N N R 22.906 -21.300 2.038 -2.839 -0.273 -1.225 CAC CW7 5 CW7 CAD CAD C 0 1 N N N 22.919 -22.097 3.392 -3.602 -1.235 -2.168 CAD CW7 6 CW7 CAE CAE C 0 1 N N N 21.416 -22.092 3.905 -3.371 -2.601 -1.468 CAE CW7 7 CW7 CAF CAF C 0 1 N N R 20.878 -20.744 3.434 -3.318 -2.278 0.044 CAF CW7 8 CW7 CAG CAG C 0 1 N N S 21.505 -20.563 2.043 -3.283 -0.739 0.148 CAG CW7 9 CW7 CAH CAH C 0 1 N N N 21.393 -19.176 1.501 -2.271 -0.270 1.192 CAH CW7 10 CW7 CAI CAI C 0 1 N N R 21.822 -18.777 0.114 -2.369 1.225 1.487 CAI CW7 11 CW7 CAJ CAJ C 0 1 N N N 22.197 -17.310 0.246 -1.834 1.416 2.946 CAJ CW7 12 CW7 CAK CAK C 0 1 N N N 23.705 -17.440 0.725 -1.429 2.905 2.860 CAK CW7 13 CW7 CAL CAL C 0 1 N N N 24.137 -18.606 -0.027 -0.969 3.056 1.429 CAL CW7 14 CW7 CAM CAM C 0 1 N N N 23.083 -19.403 -0.347 -1.431 2.081 0.659 CAM CW7 15 CW7 CAN CAN C 0 1 N N R 23.057 -20.675 -1.066 -0.906 1.882 -0.734 CAN CW7 16 CW7 CAO CAO C 0 1 N N R 23.664 -21.862 -0.266 -1.952 2.050 -1.860 CAO CW7 17 CW7 OAP OAP O 0 1 N N N 23.798 -22.919 -1.261 -2.367 3.424 -1.987 OAP CW7 18 CW7 OAQ OAQ O 0 1 N N N 23.817 -20.518 -2.263 -0.192 0.645 -0.836 OAQ CW7 19 CW7 CAR CAR C 0 1 N N S 23.240 -20.764 -3.497 0.756 0.607 -1.904 CAR CW7 20 CW7 CAS CAS C 0 1 N N S 24.570 -20.951 -4.194 1.168 -0.837 -2.167 CAS CW7 21 CW7 CAT CAT C 0 1 N N R 25.164 -19.675 -4.863 1.851 -1.443 -0.951 CAT CW7 22 CW7 CAU CAU C 0 1 N N S 24.247 -18.408 -4.897 2.883 -0.478 -0.345 CAU CW7 23 CW7 CAV CAV C 0 1 N N R 23.061 -18.354 -3.948 2.489 0.961 -0.310 CAV CW7 24 CW7 OAW OAW O 0 1 N N N 22.454 -19.647 -3.946 1.907 1.376 -1.547 OAW CW7 25 CW7 CAX CAX C 0 1 N N N 22.068 -17.243 -4.415 3.735 1.812 -0.056 CAX CW7 26 CW7 OAY OAY O 0 1 N N N 21.089 -17.774 -5.336 3.356 3.184 0.075 OAY CW7 27 CW7 CAZ CAZ C 0 1 N N N 19.923 -16.930 -5.492 4.452 4.069 0.315 CAZ CW7 28 CW7 OBA OBA O 0 1 N N N 23.802 -18.410 -6.264 4.031 -0.740 -1.204 OBA CW7 29 CW7 CBB CBB C 0 1 N N S 25.119 -18.457 -6.835 4.028 -2.195 -0.987 CBB CW7 30 CW7 OBC OBC O 0 1 N N N 25.587 -19.740 -6.280 2.660 -2.571 -1.375 OBC CW7 31 CW7 CBD CBD C 0 1 N N S 25.774 -17.264 -6.115 4.019 -2.224 0.573 CBD CW7 32 CW7 OBE OBE O 0 1 N N N 25.109 -17.234 -4.783 3.289 -1.022 0.926 OBE CW7 33 CW7 CBF CBF C 0 1 N N N 25.430 -15.919 -6.830 5.446 -2.173 1.122 CBF CW7 34 CW7 CBG CBG C 0 1 N N S 27.317 -17.520 -6.055 3.290 -3.468 1.086 CBG CW7 35 CW7 OBJ OBJ O 0 1 N N N 24.630 -22.168 -4.815 2.069 -0.874 -3.275 OBJ CW7 36 CW7 CBK CBK C 0 1 N N N 25.629 -18.979 -0.364 -0.103 4.204 0.980 CBK CW7 37 CW7 CBL CBL C 0 1 N N N 26.404 -19.340 0.917 -0.883 5.513 1.112 CBL CW7 38 CW7 CBM CBM C 0 1 N N N 26.375 -17.870 -1.124 1.152 4.268 1.853 CBM CW7 39 CW7 CBN CBN C 0 1 N N N 20.607 -18.864 -0.838 -3.794 1.770 1.471 CBN CW7 40 CW7 CBO CBO C 0 1 N N N 19.331 -20.831 3.271 -4.565 -2.815 0.749 CBO CW7 41 CW7 OBP OBP O 0 1 N N N 18.611 -21.003 4.536 -4.618 -4.235 0.606 OBP CW7 42 CW7 CBQ CBQ C 0 1 N N N 17.278 -21.295 4.260 -5.752 -4.840 1.232 CBQ CW7 43 CW7 OBR OBR O 0 1 N N N 21.353 -19.820 4.391 -2.139 -2.833 0.630 OBR CW7 44 CW7 H1 H1 H 0 1 N N N 28.786 -18.681 -4.526 2.287 -4.137 2.991 H1 CW7 45 CW7 H1A H1A H 0 1 N N N 27.566 -18.452 -3.839 3.635 -2.901 3.240 H1A CW7 46 CW7 HAA HAA H 0 1 N N N 21.381 -23.074 -0.545 -5.208 0.962 -1.329 HAA CW7 47 CW7 HAAA HAAA H 0 0 N N N 20.875 -23.070 1.256 -4.559 2.673 -1.720 HAAA CW7 48 CW7 HAC HAC H 0 1 N N N 23.829 -20.704 1.993 -1.782 -0.484 -1.362 HAC CW7 49 CW7 HAD HAD H 0 1 N N N 23.275 -23.126 3.236 -4.659 -0.985 -2.198 HAD CW7 50 CW7 HADA HADA H 0 0 N N N 23.583 -21.613 4.124 -3.157 -1.222 -3.159 HADA CW7 51 CW7 HAE HAE H 0 1 N N N 20.842 -22.926 3.476 -4.198 -3.278 -1.680 HAE CW7 52 CW7 HAEA HAEA H 0 0 N N N 21.364 -22.185 5.000 -2.429 -3.038 -1.795 HAEA CW7 53 CW7 HAG HAG H 0 1 N N N 20.920 -21.066 1.258 -4.293 -0.401 0.372 HAG CW7 54 CW7 HAH HAH H 0 1 N N N 20.319 -18.942 1.543 -2.439 -0.834 2.124 HAH CW7 55 CW7 HAHA HAHA H 0 0 N N N 22.006 -18.559 2.175 -1.258 -0.517 0.851 HAHA CW7 56 CW7 HAJ HAJ H 0 1 N N N 22.101 -16.762 -0.703 -2.629 1.263 3.665 HAJ CW7 57 CW7 HAJA HAJA H 0 0 N N N 21.567 -16.777 0.973 -0.975 0.781 3.123 HAJA CW7 58 CW7 HAK HAK H 0 1 N N N 24.299 -16.545 0.487 -2.277 3.551 3.061 HAK CW7 59 CW7 HAKA HAKA H 0 0 N N N 23.788 -17.588 1.812 -0.608 3.112 3.543 HAKA CW7 60 CW7 HAN HAN H 0 1 N N N 22.001 -20.919 -1.254 -0.120 2.655 -0.924 HAN CW7 61 CW7 HAO HAO H 0 1 N N N 24.646 -21.687 0.198 -1.527 1.737 -2.835 HAO CW7 62 CW7 HOAP HOAP H 0 0 N N N 24.167 -23.694 -0.853 -3.022 3.573 -2.682 HOAP CW7 63 CW7 HAR HAR H 0 1 N N N 22.508 -21.577 -3.613 0.306 1.026 -2.804 HAR CW7 64 CW7 H21 H21 H 0 1 N N N 25.372 -21.044 -3.447 0.281 -1.423 -2.408 H21 CW7 65 CW7 HAT HAT H 0 1 N N N 26.019 -19.609 -4.174 1.117 -1.748 -0.205 HAT CW7 66 CW7 HAV HAV H 0 1 N N N 23.373 -18.099 -2.924 1.783 1.116 0.507 HAV CW7 67 CW7 HAX HAX H 0 1 N N N 21.547 -16.837 -3.535 4.220 1.480 0.862 HAX CW7 68 CW7 HAXA HAXA H 0 0 N N N 22.635 -16.446 -4.918 4.425 1.704 -0.892 HAXA CW7 69 CW7 HAZ HAZ H 0 1 N N N 19.225 -17.395 -6.204 5.158 4.007 -0.513 HAZ CW7 70 CW7 HAZA HAZA H 0 0 N N N 19.426 -16.808 -4.518 4.082 5.090 0.402 HAZA CW7 71 CW7 HAZB HAZB H 0 0 N N N 20.232 -15.945 -5.872 4.953 3.784 1.241 HAZB CW7 72 CW7 HBB HBB H 0 1 N N N 25.272 -18.402 -7.923 4.826 -2.753 -1.477 HBB CW7 73 CW7 HBF HBF H 0 1 N N N 25.910 -15.086 -6.296 5.935 -1.261 0.779 HBF CW7 74 CW7 HBFA HBFA H 0 0 N N N 25.798 -15.950 -7.866 5.418 -2.182 2.211 HBFA CW7 75 CW7 HBFB HBFB H 0 0 N N N 24.340 -15.774 -6.832 6.004 -3.040 0.766 HBFB CW7 76 CW7 HBG HBG H 0 1 N N N 27.384 -17.890 -7.089 2.461 -3.817 0.471 HBG CW7 77 CW7 H34 H34 H 0 1 N N N 25.472 -22.263 -5.245 1.696 -0.526 -4.097 H34 CW7 78 CW7 HBK HBK H 0 1 N N N 25.580 -19.853 -1.030 0.185 4.056 -0.060 HBK CW7 79 CW7 HBL HBL H 0 1 N N N 27.442 -19.597 0.658 -0.257 6.344 0.788 HBL CW7 80 CW7 HBLA HBLA H 0 0 N N N 26.399 -18.480 1.603 -1.777 5.468 0.490 HBLA CW7 81 CW7 HBLB HBLB H 0 0 N N N 25.924 -20.201 1.405 -1.172 5.661 2.153 HBLB CW7 82 CW7 HBM HBM H 0 1 N N N 27.406 -18.194 -1.327 1.681 3.316 1.799 HBM CW7 83 CW7 HBMA HBMA H 0 0 N N N 25.861 -17.668 -2.075 1.803 5.066 1.496 HBMA CW7 84 CW7 HBMB HBMB H 0 0 N N N 26.391 -16.955 -0.514 0.866 4.467 2.886 HBMB CW7 85 CW7 HBN HBN H 0 1 N N N 20.915 -18.573 -1.853 -4.347 1.366 2.319 HBN CW7 86 CW7 HBNA HBNA H 0 0 N N N 20.225 -19.896 -0.852 -3.768 2.857 1.539 HBNA CW7 87 CW7 HBNB HBNB H 0 0 N N N 19.816 -18.185 -0.486 -4.285 1.475 0.544 HBNB CW7 88 CW7 HBO HBO H 0 1 N N N 18.984 -19.896 2.806 -4.523 -2.557 1.807 HBO CW7 89 CW7 HBOA HBOA H 0 0 N N N 19.104 -21.695 2.630 -5.454 -2.371 0.301 HBOA CW7 90 CW7 HBQ HBQ H 0 1 N N N 16.728 -21.426 5.203 -5.735 -4.624 2.301 HBQ CW7 91 CW7 HBQA HBQA H 0 0 N N N 16.832 -20.468 3.688 -6.666 -4.438 0.795 HBQA CW7 92 CW7 HBQB HBQB H 0 0 N N N 17.220 -22.222 3.670 -5.719 -5.919 1.079 HBQB CW7 93 CW7 HOBR HOBR H 0 0 N N N 21.056 -18.947 4.164 -2.086 -3.796 0.569 HOBR CW7 94 # # 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 CW7 O1 C1 SING N N 1 CW7 CAA CAB DOUB N N 2 CW7 CAB CAC SING N N 3 CW7 CAC CAG SING N N 4 CW7 CAC CAD SING N N 5 CW7 CAD CAE SING N N 6 CW7 CAF CAE SING N N 7 CW7 CAF OBR SING N N 8 CW7 CAG CAF SING N N 9 CW7 CAH CAG SING N N 10 CW7 CAI CAH SING N N 11 CW7 CAI CAJ SING N N 12 CW7 CAJ CAK SING N N 13 CW7 CAL CAK SING N N 14 CW7 CAM CAI SING N N 15 CW7 CAM CAL DOUB N N 16 CW7 CAN CAM SING N N 17 CW7 CAN CAO SING N N 18 CW7 CAO CAB SING N N 19 CW7 OAP CAO SING N N 20 CW7 OAQ CAN SING N N 21 CW7 CAR OAQ SING N N 22 CW7 CAS CAR SING N N 23 CW7 CAT CAS SING N N 24 CW7 CAU CAT SING N N 25 CW7 CAU OBE SING N N 26 CW7 CAU CAV SING N N 27 CW7 CAV OAW SING N N 28 CW7 OAW CAR SING N N 29 CW7 CAX CAV SING N N 30 CW7 OAY CAX SING N N 31 CW7 CAZ OAY SING N N 32 CW7 OBA CAU SING N N 33 CW7 CBB OBA SING N N 34 CW7 CBB OBC SING N N 35 CW7 CBB CBD SING N N 36 CW7 OBC CAT SING N N 37 CW7 CBD CBG SING N N 38 CW7 CBD OBE SING N N 39 CW7 CBF CBD SING N N 40 CW7 CBG C1 SING N N 41 CW7 CBG O1 SING N N 42 CW7 OBJ CAS SING N N 43 CW7 CBK CAL SING N N 44 CW7 CBK CBL SING N N 45 CW7 CBM CBK SING N N 46 CW7 CBN CAI SING N N 47 CW7 CBO CAF SING N N 48 CW7 CBO OBP SING N N 49 CW7 CBQ OBP SING N N 50 CW7 C1 H1 SING N N 51 CW7 C1 H1A SING N N 52 CW7 CAA HAA SING N N 53 CW7 CAA HAAA SING N N 54 CW7 CAC HAC SING N N 55 CW7 CAD HAD SING N N 56 CW7 CAD HADA SING N N 57 CW7 CAE HAE SING N N 58 CW7 CAE HAEA SING N N 59 CW7 CAG HAG SING N N 60 CW7 CAH HAH SING N N 61 CW7 CAH HAHA SING N N 62 CW7 CAJ HAJ SING N N 63 CW7 CAJ HAJA SING N N 64 CW7 CAK HAK SING N N 65 CW7 CAK HAKA SING N N 66 CW7 CAN HAN SING N N 67 CW7 CAO HAO SING N N 68 CW7 OAP HOAP SING N N 69 CW7 CAR HAR SING N N 70 CW7 CAS H21 SING N N 71 CW7 CAT HAT SING N N 72 CW7 CAV HAV SING N N 73 CW7 CAX HAX SING N N 74 CW7 CAX HAXA SING N N 75 CW7 CAZ HAZ SING N N 76 CW7 CAZ HAZA SING N N 77 CW7 CAZ HAZB SING N N 78 CW7 CBB HBB SING N N 79 CW7 CBF HBF SING N N 80 CW7 CBF HBFA SING N N 81 CW7 CBF HBFB SING N N 82 CW7 CBG HBG SING N N 83 CW7 OBJ H34 SING N N 84 CW7 CBK HBK SING N N 85 CW7 CBL HBL SING N N 86 CW7 CBL HBLA SING N N 87 CW7 CBL HBLB SING N N 88 CW7 CBM HBM SING N N 89 CW7 CBM HBMA SING N N 90 CW7 CBM HBMB SING N N 91 CW7 CBN HBN SING N N 92 CW7 CBN HBNA SING N N 93 CW7 CBN HBNB SING N N 94 CW7 CBO HBO SING N N 95 CW7 CBO HBOA SING N N 96 CW7 CBQ HBQ SING N N 97 CW7 CBQ HBQA SING N N 98 CW7 CBQ HBQB SING N N 99 CW7 OBR HOBR SING N N 100 # # 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 CW7 SMILES ACDLabs 12.01 "O4C(C5OC6C(O)C(OC2C1=C(C(C)C)CCC1(C)CC3C(O)(COC)CCC3\C(=C)C2O)OC(C46O5)COC)(C7OC7)C" CW7 InChI InChI 1.03 "InChI=1S/C33H50O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h16,19-22,24-29,34-36H,3,8-15H2,1-2,4-7H3/t19-,20-,21-,22+,24+,25-,26+,27+,28+,29-,30+,31-,32-,33+/m0/s1" CW7 InChIKey InChI 1.03 RDLDGZYPMBFDRW-RCXLAMTFSA-N CW7 SMILES_CANONICAL CACTVS 3.370 "COC[C@H]1O[C@H](O[C@H]2[C@H](O)C(=C)[C@@H]3CC[C@](O)(COC)[C@H]3C[C@@]4(C)CCC(=C24)C(C)C)[C@@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)[C@@H]7CO7" CW7 SMILES CACTVS 3.370 "COC[CH]1O[CH](O[CH]2[CH](O)C(=C)[CH]3CC[C](O)(COC)[CH]3C[C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]5O[CH]6O[C]15O[C]6(C)[CH]7CO7" CW7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC(C)C1=C2[C@H]([C@@H](C(=C)[C@@H]3CC[C@@]([C@H]3C[C@]2(CC1)C)(COC)O)O)O[C@@H]4[C@H]([C@@H]5[C@]6([C@H](O4)COC)O[C@H](O5)[C@](O6)(C)[C@@H]7CO7)O" CW7 SMILES "OpenEye OEToolkits" 1.7.2 "CC(C)C1=C2C(C(C(=C)C3CCC(C3CC2(CC1)C)(COC)O)O)OC4C(C5C6(C(O4)COC)OC(O5)C(O6)(C)C7CO7)O" # _pdbx_chem_comp_identifier.comp_id CW7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol (non-preferred name)" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CW7 "Create component" 2011-07-07 RCSB CW7 "Other modification" 2011-08-20 RCSB CW7 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CW7 _pdbx_chem_comp_synonyms.name "(1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##