data_CW1 # _chem_comp.id CW1 _chem_comp.name "Cotylenin A" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H52 O12" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-08-26 _chem_comp.pdbx_modified_date 2011-06-04 _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 652.769 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CW1 _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 3E6Y _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 CW1 OAH OAH O 0 1 N N N -21.004 -19.656 -23.508 5.930 -3.559 -0.663 OAH CW1 1 CW1 CAL CAL C 0 1 N N N -20.591 -20.820 -23.393 5.527 -2.622 -0.015 CAL CW1 2 CW1 OAX OAX O 0 1 N N N -19.224 -21.078 -23.423 5.088 -1.515 -0.636 OAX CW1 3 CW1 CAN CAN C 0 1 N N N -18.488 -19.898 -23.543 4.619 -0.429 0.205 CAN CW1 4 CW1 CAQ CAQ C 0 1 N N N -17.841 -19.974 -24.927 4.162 0.737 -0.675 CAQ CW1 5 CW1 CBR CBR C 0 1 N N S -16.294 -20.065 -24.733 3.668 1.881 0.212 CBR CW1 6 CW1 CAG CAG C 0 1 N N N -15.607 -21.380 -25.173 4.783 2.362 1.142 CAG CW1 7 CW1 OBC OBC O 0 1 N N N -15.371 -18.950 -24.285 2.505 1.471 0.975 OBC CW1 8 CW1 CBT CBT C 0 1 N N S -14.886 -18.285 -25.425 1.446 2.316 0.482 CBT CW1 9 CW1 CBK CBK C 0 1 N N S -13.397 -17.749 -25.509 0.259 2.399 1.376 CBK CW1 10 CW1 OAY OAY O 0 1 N N N -13.265 -16.511 -24.793 -0.909 2.918 0.761 OAY CW1 11 CW1 CAT CAT C 0 1 N N N -12.349 -18.814 -25.314 -0.053 0.996 1.901 CAT CW1 12 CW1 OAV OAV O 0 1 N N N -11.517 -18.533 -24.235 -0.860 1.095 3.076 OAV CW1 13 CW1 CAA CAA C 0 1 N N N -12.327 -18.954 -23.102 -1.199 -0.166 3.656 CAA CW1 14 CW1 OBB OBB O 0 1 N N N -15.017 -19.243 -26.496 2.108 3.593 0.259 OBB CW1 15 CW1 CBM CBM C 0 1 N N S -16.314 -19.504 -26.305 3.130 3.059 -0.659 CBM CW1 16 CW1 OAZ OAZ O 0 1 N N N -16.672 -18.148 -26.710 2.319 2.423 -1.687 OAZ CW1 17 CW1 CBN CBN C 0 1 N N R -15.922 -17.286 -25.809 1.163 1.888 -0.974 CBN CW1 18 CW1 CBI CBI C 0 1 N N R -15.165 -16.088 -26.393 -0.084 2.615 -1.484 CBI CW1 19 CW1 OAI OAI O 0 1 N N N -16.126 -15.140 -26.840 -0.432 2.117 -2.777 OAI CW1 20 CW1 CBL CBL C 0 1 N N S -14.165 -15.500 -25.352 -1.239 2.367 -0.511 CBL CW1 21 CW1 OBA OBA O 0 1 N N N -14.911 -15.129 -24.192 -1.459 0.961 -0.380 OBA CW1 22 CW1 CBQ CBQ C 0 1 N N R -14.185 -14.129 -23.401 -2.747 0.536 -0.799 CBQ CW1 23 CW1 CBF CBF C 0 1 N N N -14.094 -14.742 -21.999 -3.355 -0.536 0.071 CBF CW1 24 CW1 CBD CBD C 0 1 N N N -15.027 -15.504 -21.269 -4.515 -0.429 0.675 CBD CW1 25 CW1 CBG CBG C 0 1 N N N -16.522 -15.544 -21.690 -5.484 0.710 0.526 CBG CW1 26 CW1 CAD CAD C 0 1 N N N -17.218 -16.936 -21.682 -6.852 0.164 0.113 CAD CW1 27 CW1 CAC CAC C 0 1 N N N -17.263 -14.471 -20.849 -5.611 1.449 1.860 CAC CW1 28 CW1 CAO CAO C 0 1 N N N -14.439 -15.934 -19.947 -4.721 -1.581 1.625 CAO CW1 29 CW1 CAP CAP C 0 1 N N N -12.931 -15.908 -20.197 -3.337 -2.219 1.799 CAP CW1 30 CW1 CBO CBO C 0 1 N N R -12.727 -14.765 -21.238 -2.756 -1.876 0.404 CBO CW1 31 CW1 CAF CAF C 0 1 N N N -11.543 -15.069 -22.174 -3.114 -3.011 -0.555 CAF CW1 32 CW1 CAM CAM C 0 1 N N N -12.414 -13.601 -20.488 -1.290 -1.684 0.597 CAM CW1 33 CW1 CBE CBE C 0 1 N N N -12.999 -12.317 -20.436 -0.398 -1.341 -0.292 CBE CW1 34 CW1 CBS CBS C 0 1 N N R -12.655 -11.164 -19.475 1.079 -1.290 0.100 CBS CW1 35 CW1 CAU CAU C 0 1 N N N -11.450 -10.324 -19.830 1.423 -2.385 1.112 CAU CW1 36 CW1 OAW OAW O 0 1 N N N -10.549 -10.517 -18.715 2.809 -2.303 1.450 OAW CW1 37 CW1 CAB CAB C 0 1 N N N -9.269 -9.923 -19.003 3.236 -3.286 2.394 CAB CW1 38 CW1 OAK OAK O 0 1 N N N -12.471 -11.699 -18.141 1.409 0.003 0.604 OAK CW1 39 CW1 CAS CAS C 0 1 N N N -13.863 -10.303 -19.382 1.786 -1.568 -1.229 CAS CW1 40 CW1 CAR CAR C 0 1 N N N -14.697 -10.528 -20.633 0.677 -1.774 -2.270 CAR CW1 41 CW1 CBP CBP C 0 1 N N S -14.287 -11.877 -21.196 -0.452 -0.873 -1.702 CBP CW1 42 CW1 CBH CBH C 0 1 N N R -14.180 -11.686 -22.747 -1.602 -0.780 -2.644 CBH CW1 43 CW1 CAE CAE C 0 1 N N N -12.750 -11.447 -23.340 -1.929 -2.112 -3.330 CAE CW1 44 CW1 CBJ CBJ C 0 1 N N R -14.969 -12.814 -23.390 -2.848 -0.082 -2.173 CBJ CW1 45 CW1 OAJ OAJ O 0 1 N N N -15.382 -12.426 -24.709 -4.002 -0.924 -2.292 OAJ CW1 46 CW1 HAL HAL H 0 1 N N N -21.292 -21.632 -23.270 5.515 -2.676 1.063 HAL CW1 47 CW1 HAN HAN H 0 1 N N N -19.141 -19.016 -23.461 3.782 -0.775 0.812 HAN CW1 48 CW1 HANA HANA H 0 0 N N N -17.739 -19.798 -22.744 5.427 -0.098 0.856 HANA CW1 49 CW1 HAQ HAQ H 0 1 N N N -18.205 -20.863 -25.463 4.999 1.083 -1.281 HAQ CW1 50 CW1 HAQA HAQA H 0 0 N N N -18.099 -19.083 -25.518 3.354 0.406 -1.326 HAQA CW1 51 CW1 HAG HAG H 0 1 N N N -15.444 -21.363 -26.261 5.620 2.727 0.548 HAG CW1 52 CW1 HAGA HAGA H 0 0 N N N -14.639 -21.478 -24.659 4.407 3.168 1.773 HAGA CW1 53 CW1 HAGB HAGB H 0 0 N N N -16.249 -22.234 -24.912 5.115 1.535 1.769 HAGB CW1 54 CW1 HBK HBK H 0 1 N N N -13.165 -17.470 -26.547 0.511 3.033 2.226 HBK CW1 55 CW1 HAT HAT H 0 1 N N N -12.853 -19.774 -25.129 -0.590 0.434 1.137 HAT CW1 56 CW1 HATA HATA H 0 0 N N N -11.729 -18.854 -26.222 0.878 0.484 2.142 HATA CW1 57 CW1 HAA HAA H 0 1 N N N -11.688 -19.060 -22.213 -1.776 -0.752 2.940 HAA CW1 58 CW1 HAAA HAAA H 0 0 N N N -13.104 -18.200 -22.907 -0.287 -0.703 3.915 HAAA CW1 59 CW1 HAAB HAAB H 0 0 N N N -12.802 -19.920 -23.330 -1.793 -0.004 4.555 HAAB CW1 60 CW1 HBM HBM H 0 1 N N N -16.991 -20.227 -26.784 3.879 3.770 -1.008 HBM CW1 61 CW1 HBN HBN H 0 1 N N N -16.589 -16.810 -25.075 1.082 0.806 -1.074 HBN CW1 62 CW1 HBI HBI H 0 1 N N N -14.548 -16.394 -27.251 0.118 3.684 -1.547 HBI CW1 63 CW1 HOAI HOAI H 0 0 N N N -16.718 -14.929 -26.128 -1.215 2.535 -3.161 HOAI CW1 64 CW1 HBL HBL H 0 1 N N N -13.620 -14.699 -25.874 -2.143 2.843 -0.890 HBL CW1 65 CW1 HBQ HBQ H 0 1 N N N -13.188 -13.895 -23.804 -3.399 1.446 -0.771 HBQ CW1 66 CW1 HBG HBG H 0 1 N N N -16.571 -15.311 -22.764 -5.121 1.398 -0.237 HBG CW1 67 CW1 HAD HAD H 0 1 N N N -17.382 -17.270 -22.717 -7.555 0.990 0.005 HAD CW1 68 CW1 HADA HADA H 0 0 N N N -16.579 -17.662 -21.159 -6.762 -0.363 -0.837 HADA CW1 69 CW1 HADB HADB H 0 0 N N N -18.185 -16.859 -21.164 -7.215 -0.524 0.877 HADB CW1 70 CW1 HAC HAC H 0 1 N N N -17.438 -14.857 -19.834 -4.656 1.911 2.111 HAC CW1 71 CW1 HACA HACA H 0 0 N N N -16.649 -13.560 -20.794 -6.377 2.220 1.776 HACA CW1 72 CW1 HACB HACB H 0 0 N N N -18.227 -14.235 -21.323 -5.889 0.742 2.642 HACB CW1 73 CW1 HAO HAO H 0 1 N N N -14.724 -15.247 -19.137 -5.081 -1.210 2.581 HAO CW1 74 CW1 HAOA HAOA H 0 0 N N N -14.799 -16.922 -19.624 -5.416 -2.297 1.200 HAOA CW1 75 CW1 HAP HAP H 0 1 N N N -12.378 -15.703 -19.268 -2.767 -1.728 2.575 HAP CW1 76 CW1 HAPA HAPA H 0 0 N N N -12.553 -16.875 -20.561 -3.405 -3.291 1.924 HAPA CW1 77 CW1 HAF HAF H 0 1 N N N -11.904 -15.142 -23.211 -3.265 -2.607 -1.556 HAF CW1 78 CW1 HAFA HAFA H 0 0 N N N -10.800 -14.261 -22.100 -2.303 -3.740 -0.576 HAFA CW1 79 CW1 HAFB HAFB H 0 0 N N N -11.079 -16.022 -21.880 -4.030 -3.497 -0.218 HAFB CW1 80 CW1 HAM HAM H 0 1 N N N -11.565 -13.721 -19.831 -0.931 -1.815 1.638 HAM CW1 81 CW1 HAU HAU H 0 1 N N N -10.995 -10.656 -20.775 0.821 -2.250 2.010 HAU CW1 82 CW1 HAUA HAUA H 0 0 N N N -11.706 -9.266 -19.987 1.212 -3.361 0.676 HAUA CW1 83 CW1 HAB HAB H 0 1 N N N -9.170 -9.772 -20.088 2.671 -3.171 3.320 HAB CW1 84 CW1 HABA HABA H 0 0 N N N -9.191 -8.954 -18.489 3.063 -4.282 1.985 HABA CW1 85 CW1 HABB HABB H 0 0 N N N -8.468 -10.590 -18.652 4.298 -3.157 2.599 HABB CW1 86 CW1 HOAK HOAK H 0 0 N N N -12.431 -12.647 -18.182 2.043 -0.009 1.333 HOAK CW1 87 CW1 HAS HAS H 0 1 N N N -14.447 -10.570 -18.488 2.401 -0.716 -1.509 HAS CW1 88 CW1 HASA HASA H 0 0 N N N -13.572 -9.245 -19.302 2.392 -2.467 -1.150 HASA CW1 89 CW1 HAR HAR H 0 1 N N N -15.769 -10.526 -20.385 0.986 -1.414 -3.241 HAR CW1 90 CW1 HARA HARA H 0 0 N N N -14.528 -9.727 -21.368 0.368 -2.811 -2.282 HARA CW1 91 CW1 HBP HBP H 0 1 N N N -14.996 -12.704 -21.046 0.026 0.149 -1.699 HBP CW1 92 CW1 HBH HBH H 0 1 N N N -14.625 -10.713 -23.004 -1.224 -0.135 -3.503 HBH CW1 93 CW1 HAE HAE H 0 1 N N N -12.812 -11.391 -24.437 -2.096 -2.879 -2.574 HAE CW1 94 CW1 HAEA HAEA H 0 0 N N N -12.343 -10.503 -22.947 -2.827 -1.997 -3.937 HAEA CW1 95 CW1 HAEB HAEB H 0 0 N N N -12.090 -12.279 -23.052 -1.094 -2.406 -3.967 HAEB CW1 96 CW1 HBJ HBJ H 0 1 N N N -15.867 -13.000 -22.783 -3.037 0.761 -2.893 HBJ CW1 97 CW1 HOAJ HOAJ H 0 0 N N N -16.328 -12.340 -24.733 -4.840 -0.464 -2.145 HOAJ CW1 98 # 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 CW1 OAH CAL DOUB N N 1 CW1 CAL OAX SING N N 2 CW1 OAX CAN SING N N 3 CW1 CAN CAQ SING N N 4 CW1 CAQ CBR SING N N 5 CW1 CBR CAG SING N N 6 CW1 CBR OBC SING N N 7 CW1 CBR CBM SING N N 8 CW1 OBC CBT SING N N 9 CW1 CBT CBK SING N N 10 CW1 CBT OBB SING N N 11 CW1 CBT CBN SING N N 12 CW1 CBK OAY SING N N 13 CW1 CBK CAT SING N N 14 CW1 OAY CBL SING N N 15 CW1 CAT OAV SING N N 16 CW1 OAV CAA SING N N 17 CW1 OBB CBM SING N N 18 CW1 CBM OAZ SING N N 19 CW1 OAZ CBN SING N N 20 CW1 CBN CBI SING N N 21 CW1 CBI OAI SING N N 22 CW1 CBI CBL SING N N 23 CW1 CBL OBA SING N N 24 CW1 OBA CBQ SING N N 25 CW1 CBQ CBF SING N N 26 CW1 CBQ CBJ SING N N 27 CW1 CBF CBD DOUB N N 28 CW1 CBF CBO SING N N 29 CW1 CBD CBG SING N N 30 CW1 CBD CAO SING N N 31 CW1 CBG CAD SING N N 32 CW1 CBG CAC SING N N 33 CW1 CAO CAP SING N N 34 CW1 CAP CBO SING N N 35 CW1 CBO CAF SING N N 36 CW1 CBO CAM SING N N 37 CW1 CAM CBE DOUB N N 38 CW1 CBE CBS SING N N 39 CW1 CBE CBP SING N N 40 CW1 CBS CAU SING N N 41 CW1 CBS OAK SING N N 42 CW1 CBS CAS SING N N 43 CW1 CAU OAW SING N N 44 CW1 OAW CAB SING N N 45 CW1 CAS CAR SING N N 46 CW1 CAR CBP SING N N 47 CW1 CBP CBH SING N N 48 CW1 CBH CAE SING N N 49 CW1 CBH CBJ SING N N 50 CW1 CBJ OAJ SING N N 51 CW1 CAL HAL SING N N 52 CW1 CAN HAN SING N N 53 CW1 CAN HANA SING N N 54 CW1 CAQ HAQ SING N N 55 CW1 CAQ HAQA SING N N 56 CW1 CAG HAG SING N N 57 CW1 CAG HAGA SING N N 58 CW1 CAG HAGB SING N N 59 CW1 CBK HBK SING N N 60 CW1 CAT HAT SING N N 61 CW1 CAT HATA SING N N 62 CW1 CAA HAA SING N N 63 CW1 CAA HAAA SING N N 64 CW1 CAA HAAB SING N N 65 CW1 CBM HBM SING N N 66 CW1 CBN HBN SING N N 67 CW1 CBI HBI SING N N 68 CW1 OAI HOAI SING N N 69 CW1 CBL HBL SING N N 70 CW1 CBQ HBQ SING N N 71 CW1 CBG HBG SING N E 72 CW1 CAD HAD SING N N 73 CW1 CAD HADA SING N N 74 CW1 CAD HADB SING N N 75 CW1 CAC HAC SING N N 76 CW1 CAC HACA SING N N 77 CW1 CAC HACB SING N N 78 CW1 CAO HAO SING N N 79 CW1 CAO HAOA SING N N 80 CW1 CAP HAP SING N N 81 CW1 CAP HAPA SING N N 82 CW1 CAF HAF SING N N 83 CW1 CAF HAFA SING N N 84 CW1 CAF HAFB SING N N 85 CW1 CAM HAM SING N N 86 CW1 CAU HAU SING N N 87 CW1 CAU HAUA SING N N 88 CW1 CAB HAB SING N N 89 CW1 CAB HABA SING N N 90 CW1 CAB HABB SING N N 91 CW1 OAK HOAK SING N N 92 CW1 CAS HAS SING N N 93 CW1 CAS HASA SING N N 94 CW1 CAR HAR SING N N 95 CW1 CAR HARA SING N N 96 CW1 CBP HBP SING N N 97 CW1 CBH HBH SING N N 98 CW1 CAE HAE SING N N 99 CW1 CAE HAEA SING N N 100 CW1 CAE HAEB SING N N 101 CW1 CBJ HBJ SING N N 102 CW1 OAJ HOAJ SING N N 103 # 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 CW1 SMILES ACDLabs 10.04 "O=COCCC6(OC54OC6OC5C(O)C(OC3C1=C(C(C)C)CCC1(C=C2C(O)(COC)CCC2C(C)C3O)C)OC4COC)C" CW1 SMILES_CANONICAL CACTVS 3.341 "COC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)/C3=C/[C@@]4(C)CCC(=C24)C(C)C)[C@H](O)[C@H]5O[C@H]6O[C@@]15O[C@@]6(C)CCOC=O" CW1 SMILES CACTVS 3.341 "COC[CH]1O[CH](O[CH]2[CH](O)[CH](C)[CH]3CC[C](O)(COC)C3=C[C]4(C)CCC(=C24)C(C)C)[CH](O)[CH]5O[CH]6O[C]15O[C]6(C)CCOC=O" CW1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]5[C@]6([C@@H](O4)COC)O[C@H](O5)C(O6)(C)CCOC=O)O)C(C)C)C)(COC)O" CW1 SMILES "OpenEye OEToolkits" 1.5.0 "CC1C2CCC(C2=CC3(CCC(=C3C(C1O)OC4C(C5C6(C(O4)COC)OC(O5)C(O6)(C)CCOC=O)O)C(C)C)C)(COC)O" CW1 InChI InChI 1.03 ;InChI=1S/C34H52O12/c1-18(2)20-8-10-31(4)14-22-21(9-11-33(22,38)16-40-7)19(3)25(36)27(24(20)31)43-29-26(37)28-34(23(42-29)15-39-6)45-30(44-28)32(5,46-34)12-13-41-17-35/h14,17-19,21,23,25-30,36-38H,8-13,15-16H2,1-7H3/b22-14+/t19-,21+,23+,25-,26-,27-,28-,29-,30+,31-,32+,33+,34-/m1/s1 ; CW1 InChIKey InChI 1.03 CNGPQGIMXIOGEW-PHTTWUKLSA-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 CW1 "SYSTEMATIC NAME" ACDLabs 10.04 ;2-[(1S,2S,4S,5R,6R,8S,9S)-4-{[(4R,5R,6R,6aS,9R,9aE,10aR)-5,9-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-3-(1-methylethyl)-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-4-yl]oxy}-5-hydroxy-2-(methoxymethyl)-9-methyl-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-9-yl]ethyl formate (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 CW1 "Create component" 2008-08-26 RCSB CW1 "Modify descriptor" 2011-06-04 RCSB #