data_CWH # _chem_comp.id CWH _chem_comp.name ;[(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimeth yl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H49 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms LC-KA05 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-11 _chem_comp.pdbx_modified_date 2020-06-17 _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 515.680 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CWH _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 6F7L _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 CWH CBG C1 C 0 1 N N N 23.482 90.995 5.003 -8.462 2.389 -0.363 CBG CWH 1 CWH CAZ C2 C 0 1 N N R 22.120 90.771 4.254 -8.269 1.247 0.637 CAZ CWH 2 CWH CBA C3 C 0 1 N N N 21.249 90.003 5.066 -9.497 0.360 0.644 CBA CWH 3 CWH OBD O1 O 0 1 N N N 21.725 89.303 5.945 -10.520 0.703 0.101 OBD CWH 4 CWH CBB C4 C 0 1 N N R 19.836 90.208 4.975 -9.396 -0.973 1.356 CBB CWH 5 CWH CBE C5 C 0 1 N N N 18.949 89.127 5.576 -9.339 -0.747 2.869 CBE CWH 6 CWH CBC C6 C 0 1 N N S 19.522 90.544 3.455 -8.112 -1.668 0.887 CBC CWH 7 CWH OBF O2 O 0 1 N N N 18.123 90.675 3.131 -8.241 -2.030 -0.489 OBF CWH 8 CWH OBH O3 O 0 1 N N N 20.194 91.805 3.125 -7.008 -0.774 1.045 OBH CWH 9 CWH CAY C7 C 0 1 N N R 21.392 92.115 3.911 -7.066 0.391 0.220 CAY CWH 10 CWH CAV C8 C 0 1 N N N 22.204 93.175 3.156 -5.780 1.202 0.389 CAV CWH 11 CWH CAU C9 C 0 1 N N S 21.469 94.601 3.168 -4.588 0.374 -0.097 CAU CWH 12 CWH OAW O4 O 0 1 N N N 20.842 94.843 1.871 -4.725 0.117 -1.520 OAW CWH 13 CWH CAX C10 C 0 1 N N N 21.310 95.743 0.875 -4.819 -1.166 -1.901 CAX CWH 14 CWH OBI O5 O 0 1 N N N 20.571 96.454 0.141 -4.700 -2.049 -1.085 OBI CWH 15 CWH CBJ C11 C 0 1 N N N 22.844 95.770 0.631 -5.073 -1.506 -3.347 CBJ CWH 16 CWH CAT C12 C 0 1 N N N 20.445 94.697 4.326 -3.292 1.146 0.160 CAT CWH 17 CWH CAS C13 C 0 1 N N N 20.085 96.113 4.812 -2.094 0.269 -0.210 CAS CWH 18 CWH CAQ C14 C 0 1 N N R 18.555 96.212 4.683 -0.799 1.041 0.047 CAQ CWH 19 CWH CAR C15 C 0 1 N N N 18.197 96.246 3.243 -0.726 2.244 -0.896 CAR CWH 20 CWH CAP C16 C 0 1 N N N 17.969 97.413 5.325 0.400 0.123 -0.204 CAP CWH 21 CWH CAO C17 C 0 1 N N N 16.508 97.129 5.638 1.690 0.855 0.172 CAO CWH 22 CWH CAM C18 C 0 1 N N S 15.419 97.883 4.800 2.888 -0.062 -0.079 CAM CWH 23 CWH OAN O6 O 0 1 N N N 15.899 98.549 3.623 2.821 -1.186 0.802 OAN CWH 24 CWH CAL C19 C 0 1 N N N 14.661 98.916 5.624 4.184 0.710 0.178 CAL CWH 25 CWH CAK C20 C 0 1 N N N 13.568 98.199 6.392 5.382 -0.167 -0.192 CAK CWH 26 CWH CAI C21 C 0 1 N N S 12.330 99.145 6.611 6.678 0.605 0.065 CAI CWH 27 CWH CAJ C22 C 0 1 N N N 12.637 100.430 7.446 6.750 1.808 -0.878 CAJ CWH 28 CWH CAH C23 C 0 1 N N N 11.179 98.196 6.996 7.876 -0.312 -0.186 CAH CWH 29 CWH CAG C24 C 0 1 N N N 9.997 98.605 7.886 9.166 0.419 0.190 CAG CWH 30 CWH NAF N1 N 0 1 N N N 9.681 99.993 8.149 10.314 -0.459 -0.050 NAF CWH 31 CWH CAD C25 C 0 1 N N N 8.570 100.263 8.922 11.562 -0.023 0.211 CAD CWH 32 CWH OAE O7 O 0 1 N N N 7.822 99.346 9.332 11.736 1.096 0.645 OAE CWH 33 CWH CAB C26 C 0 1 N N S 8.273 101.807 9.246 12.743 -0.927 -0.036 CAB CWH 34 CWH CAC C27 C 0 1 N N N 7.228 102.317 8.272 12.670 -2.130 0.907 CAC CWH 35 CWH OAA O8 O 0 1 N N N 9.406 102.673 9.144 13.953 -0.206 0.204 OAA CWH 36 CWH H1 H1 H 0 1 N N N 23.947 90.022 5.218 -9.331 2.980 -0.076 H1 CWH 37 CWH H2 H2 H 0 1 N N N 24.155 91.591 4.369 -7.576 3.024 -0.365 H2 CWH 38 CWH H3 H3 H 0 1 N N N 23.298 91.529 5.947 -8.615 1.977 -1.360 H3 CWH 39 CWH H4 H4 H 0 1 N N N 22.328 90.242 3.312 -8.103 1.654 1.634 H4 CWH 40 CWH H5 H5 H 0 1 N N N 19.608 91.130 5.529 -10.260 -1.589 1.109 H5 CWH 41 CWH H6 H6 H 0 1 N N N 19.234 88.959 6.625 -10.243 -0.232 3.194 H6 CWH 42 CWH H7 H7 H 0 1 N N N 17.898 89.447 5.529 -9.266 -1.709 3.377 H7 CWH 43 CWH H8 H8 H 0 1 N N N 19.074 88.193 5.008 -8.467 -0.140 3.112 H8 CWH 44 CWH H9 H9 H 0 1 N N N 19.959 89.740 2.845 -7.943 -2.563 1.485 H9 CWH 45 CWH H10 H10 H 0 1 N N N 17.672 89.865 3.339 -7.471 -2.494 -0.847 H10 CWH 46 CWH H11 H11 H 0 1 N N N 21.073 92.562 4.864 -7.175 0.093 -0.823 H11 CWH 47 CWH H12 H12 H 0 1 N N N 22.334 92.849 2.113 -5.848 2.118 -0.197 H12 CWH 48 CWH H13 H13 H 0 1 N N N 23.189 93.277 3.634 -5.643 1.452 1.441 H13 CWH 49 CWH H14 H14 H 0 1 N N N 22.243 95.364 3.338 -4.560 -0.573 0.442 H14 CWH 50 CWH H15 H15 H 0 1 N N N 23.071 96.451 -0.202 -5.151 -0.587 -3.928 H15 CWH 51 CWH H16 H16 H 0 1 N N N 23.354 96.120 1.541 -4.249 -2.109 -3.729 H16 CWH 52 CWH H17 H17 H 0 1 N N N 23.193 94.757 0.382 -6.003 -2.068 -3.430 H17 CWH 53 CWH H18 H18 H 0 1 N N N 19.516 94.213 3.991 -3.282 2.050 -0.448 H18 CWH 54 CWH H19 H19 H 0 1 N N N 20.858 94.145 5.183 -3.233 1.416 1.214 H19 CWH 55 CWH H20 H20 H 0 1 N N N 20.393 96.250 5.859 -2.105 -0.636 0.398 H20 CWH 56 CWH H21 H21 H 0 1 N N N 20.574 96.872 4.183 -2.153 -0.001 -1.265 H21 CWH 57 CWH H22 H22 H 0 1 N N N 18.113 95.313 5.138 -0.781 1.388 1.080 H22 CWH 58 CWH H23 H23 H 0 1 N N N 17.104 96.317 3.138 -1.580 2.897 -0.717 H23 CWH 59 CWH H24 H24 H 0 1 N N N 18.668 97.119 2.769 0.197 2.794 -0.713 H24 CWH 60 CWH H25 H25 H 0 1 N N N 18.553 95.327 2.755 -0.744 1.897 -1.929 H25 CWH 61 CWH H26 H26 H 0 1 N N N 18.511 97.638 6.256 0.302 -0.776 0.403 H26 CWH 62 CWH H27 H27 H 0 1 N N N 18.042 98.272 4.642 0.433 -0.152 -1.258 H27 CWH 63 CWH H28 H28 H 0 1 N N N 16.344 97.385 6.695 1.788 1.755 -0.436 H28 CWH 64 CWH H29 H29 H 0 1 N N N 16.345 96.051 5.492 1.658 1.131 1.226 H29 CWH 65 CWH H30 H30 H 0 1 N N N 14.687 97.124 4.486 2.871 -0.409 -1.112 H30 CWH 66 CWH H31 H31 H 0 1 N N N 16.379 97.932 3.083 2.832 -0.951 1.740 H31 CWH 67 CWH H32 H32 H 0 1 N N N 15.348 99.409 6.327 4.195 1.615 -0.430 H32 CWH 68 CWH H33 H33 H 0 1 N N N 14.215 99.670 4.958 4.243 0.980 1.232 H33 CWH 69 CWH H34 H34 H 0 1 N N N 13.249 97.313 5.824 5.372 -1.072 0.416 H34 CWH 70 CWH H35 H35 H 0 1 N N N 13.960 97.885 7.371 5.323 -0.437 -1.247 H35 CWH 71 CWH H36 H36 H 0 1 N N N 12.076 99.513 5.606 6.696 0.952 1.098 H36 CWH 72 CWH H37 H37 H 0 1 N N N 11.720 101.029 7.549 6.733 1.461 -1.911 H37 CWH 73 CWH H38 H38 H 0 1 N N N 13.000 100.141 8.443 5.897 2.461 -0.699 H38 CWH 74 CWH H39 H39 H 0 1 N N N 13.408 101.025 6.934 7.673 2.358 -0.695 H39 CWH 75 CWH H40 H40 H 0 1 N N N 10.737 97.861 6.046 7.779 -1.212 0.422 H40 CWH 76 CWH H41 H41 H 0 1 N N N 11.652 97.341 7.501 7.909 -0.588 -1.240 H41 CWH 77 CWH H42 H42 H 0 1 N N N 9.099 98.166 7.427 9.264 1.319 -0.418 H42 CWH 78 CWH H43 H43 H 0 1 N N N 7.857 101.857 10.263 12.725 -1.274 -1.069 H43 CWH 79 CWH H44 H44 H 0 1 N N N 7.015 103.375 8.483 12.688 -1.783 1.940 H44 CWH 80 CWH H45 H45 H 0 1 N N N 7.606 102.217 7.244 11.747 -2.680 0.724 H45 CWH 81 CWH H46 H46 H 0 1 N N N 6.306 101.728 8.383 13.524 -2.783 0.728 H46 CWH 82 CWH H47 H47 H 0 1 N N N 10.083 102.381 9.743 14.755 -0.727 0.064 H47 CWH 83 CWH H48 H48 H 0 1 N N N 10.173 98.138 8.866 9.134 0.695 1.244 H48 CWH 84 CWH H49 H49 H 0 1 N N N 10.248 100.731 7.783 10.175 -1.354 -0.397 H49 CWH 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 CWH OBI CAX DOUB N N 1 CWH CBJ CAX SING N N 2 CWH CAX OAW SING N N 3 CWH OAW CAU SING N N 4 CWH OBH CBC SING N N 5 CWH OBH CAY SING N N 6 CWH OBF CBC SING N N 7 CWH CAV CAU SING N N 8 CWH CAV CAY SING N N 9 CWH CAU CAT SING N N 10 CWH CAR CAQ SING N N 11 CWH CBC CBB SING N N 12 CWH OAN CAM SING N N 13 CWH CAY CAZ SING N N 14 CWH CAZ CBG SING N N 15 CWH CAZ CBA SING N N 16 CWH CAT CAS SING N N 17 CWH CAQ CAS SING N N 18 CWH CAQ CAP SING N N 19 CWH CAM CAL SING N N 20 CWH CAM CAO SING N N 21 CWH CBB CBA SING N N 22 CWH CBB CBE SING N N 23 CWH CBA OBD DOUB N N 24 CWH CAP CAO SING N N 25 CWH CAL CAK SING N N 26 CWH CAK CAI SING N N 27 CWH CAI CAH SING N N 28 CWH CAI CAJ SING N N 29 CWH CAH CAG SING N N 30 CWH CAG NAF SING N N 31 CWH NAF CAD SING N N 32 CWH CAC CAB SING N N 33 CWH CAD CAB SING N N 34 CWH CAD OAE DOUB N N 35 CWH OAA CAB SING N N 36 CWH CBG H1 SING N N 37 CWH CBG H2 SING N N 38 CWH CBG H3 SING N N 39 CWH CAZ H4 SING N N 40 CWH CBB H5 SING N N 41 CWH CBE H6 SING N N 42 CWH CBE H7 SING N N 43 CWH CBE H8 SING N N 44 CWH CBC H9 SING N N 45 CWH OBF H10 SING N N 46 CWH CAY H11 SING N N 47 CWH CAV H12 SING N N 48 CWH CAV H13 SING N N 49 CWH CAU H14 SING N N 50 CWH CBJ H15 SING N N 51 CWH CBJ H16 SING N N 52 CWH CBJ H17 SING N N 53 CWH CAT H18 SING N N 54 CWH CAT H19 SING N N 55 CWH CAS H20 SING N N 56 CWH CAS H21 SING N N 57 CWH CAQ H22 SING N N 58 CWH CAR H23 SING N N 59 CWH CAR H24 SING N N 60 CWH CAR H25 SING N N 61 CWH CAP H26 SING N N 62 CWH CAP H27 SING N N 63 CWH CAO H28 SING N N 64 CWH CAO H29 SING N N 65 CWH CAM H30 SING N N 66 CWH OAN H31 SING N N 67 CWH CAL H32 SING N N 68 CWH CAL H33 SING N N 69 CWH CAK H34 SING N N 70 CWH CAK H35 SING N N 71 CWH CAI H36 SING N N 72 CWH CAJ H37 SING N N 73 CWH CAJ H38 SING N N 74 CWH CAJ H39 SING N N 75 CWH CAH H40 SING N N 76 CWH CAH H41 SING N N 77 CWH CAG H42 SING N N 78 CWH CAB H43 SING N N 79 CWH CAC H44 SING N N 80 CWH CAC H45 SING N N 81 CWH CAC H46 SING N N 82 CWH OAA H47 SING N N 83 CWH CAG H48 SING N N 84 CWH NAF H49 SING N N 85 # # 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 CWH InChI InChI 1.03 "InChI=1S/C27H49NO8/c1-16(7-10-22(31)11-8-17(2)13-14-28-26(33)20(5)29)9-12-23(35-21(6)30)15-24-18(3)25(32)19(4)27(34)36-24/h16-20,22-24,27,29,31,34H,7-15H2,1-6H3,(H,28,33)/t16-,17+,18-,19+,20+,22+,23+,24-,27+/m1/s1" CWH InChIKey InChI 1.03 OEJUFLVQZDMQAY-BVGDNXMFSA-N CWH SMILES_CANONICAL CACTVS 3.385 "C[C@H](CCNC(=O)[C@H](C)O)CC[C@@H](O)CC[C@@H](C)CC[C@@H](C[C@H]1O[C@H](O)[C@@H](C)C(=O)[C@@H]1C)OC(C)=O" CWH SMILES CACTVS 3.385 "C[CH](CCNC(=O)[CH](C)O)CC[CH](O)CC[CH](C)CC[CH](C[CH]1O[CH](O)[CH](C)C(=O)[CH]1C)OC(C)=O" CWH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1[C@H](O[C@@H]([C@H](C1=O)C)O)C[C@H](CC[C@H](C)CC[C@@H](CC[C@H](C)CCNC(=O)[C@H](C)O)O)OC(=O)C" CWH SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(OC(C(C1=O)C)O)CC(CCC(C)CCC(CCC(C)CCNC(=O)C(C)O)O)OC(=O)C" # _pdbx_chem_comp_identifier.comp_id CWH _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimethyl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CWH "Create component" 2017-12-11 EBI CWH "Initial release" 2018-09-19 RCSB CWH "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id CWH _pdbx_chem_comp_synonyms.name LC-KA05 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##