data_7X0 # _chem_comp.id 7X0 _chem_comp.name "(1R,2S,4aS,4bS,8aS,10S,10aS)-2-[(2S)-3-methoxy-2-methyl-2-oxidanyl-3-oxidanylidene-propanoyl]-2,3,4b,8,8,10a-hexamethyl-10-oxidanyl-7,9-bis(oxidanylidene)-1,4a,5,6,8a,10-hexahydrophenanthrene-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H36 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-01 _chem_comp.pdbx_modified_date 2017-07-21 _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 492.559 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7X0 _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 5WQI _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 7X0 OAI O1 O 0 1 N N N 46.925 55.207 20.794 1.825 -3.499 1.621 OAI 7X0 1 7X0 CAU C1 C 0 1 N N N 45.780 55.304 20.268 1.239 -3.064 0.495 CAU 7X0 2 7X0 OAN O2 O 0 1 N N N 44.957 56.196 20.644 0.905 -3.855 -0.356 OAN 7X0 3 7X0 CBB C2 C 0 1 N N R 45.216 54.109 19.362 0.998 -1.585 0.289 CBB 7X0 4 7X0 CBI C3 C 0 1 N N S 46.258 53.078 18.728 -0.461 -1.352 -0.133 CBI 7X0 5 7X0 CAH C4 C 0 1 N N N 47.049 53.694 17.540 -0.775 -2.309 -1.287 CAH 7X0 6 7X0 CBA C5 C 0 1 N N S 47.197 52.447 19.822 -1.376 -1.691 1.046 CBA 7X0 7 7X0 OAO O3 O 0 1 N N N 48.058 53.378 20.530 -1.513 -3.109 1.183 OAO 7X0 8 7X0 CAY C6 C 0 1 N N N 47.952 51.382 19.283 -2.760 -1.107 0.810 CAY 7X0 9 7X0 OAL O4 O 0 1 N N N 49.192 51.462 19.098 -3.722 -1.827 0.891 OAL 7X0 10 7X0 CBG C7 C 0 1 N N S 47.164 50.242 19.020 -2.832 0.362 0.502 CBG 7X0 11 7X0 CBC C8 C 0 1 N N N 47.889 48.849 18.948 -4.230 0.936 0.485 CBC 7X0 12 7X0 CAC C9 C 0 1 N N N 48.524 48.605 20.315 -4.772 0.946 1.934 CAC 7X0 13 7X0 CAD C10 C 0 1 N N N 48.975 48.638 17.860 -5.225 0.156 -0.372 CAD 7X0 14 7X0 CAW C11 C 0 1 N N N 46.887 47.901 18.821 -4.189 2.378 0.019 CAW 7X0 15 7X0 OAJ O5 O 0 1 N N N 46.752 47.031 19.702 -4.889 3.205 0.563 OAJ 7X0 16 7X0 CAR C12 C 0 1 N N N 45.948 48.014 17.795 -3.284 2.777 -1.118 CAR 7X0 17 7X0 CAS C13 C 0 1 N N N 45.173 49.334 17.965 -1.895 2.180 -0.905 CAS 7X0 18 7X0 CBH C14 C 0 1 N N S 46.152 50.521 17.913 -1.997 0.652 -0.742 CBH 7X0 19 7X0 CAG C15 C 0 1 N N N 46.715 50.585 16.481 -2.609 0.076 -2.014 CAG 7X0 20 7X0 CBE C16 C 0 1 N N S 45.382 51.862 18.319 -0.591 0.107 -0.537 CBE 7X0 21 7X0 CAQ C17 C 0 1 N N N 44.400 52.220 17.372 0.275 0.350 -1.743 CAQ 7X0 22 7X0 CAV C18 C 0 1 N N N 43.701 53.427 17.451 1.448 -0.206 -1.802 CAV 7X0 23 7X0 CAB C19 C 0 1 N N N 42.737 53.545 16.417 2.282 0.039 -3.031 CAB 7X0 24 7X0 CBF C20 C 0 1 N N S 44.009 54.495 18.372 2.013 -1.071 -0.723 CBF 7X0 25 7X0 CAF C21 C 0 1 N N N 44.332 55.695 17.451 2.722 -2.270 -1.373 CAF 7X0 26 7X0 CAZ C22 C 0 1 N N N 42.800 54.904 19.096 3.065 -0.270 0.021 CAZ 7X0 27 7X0 OAM O6 O 0 1 N N N 41.959 55.584 18.469 4.174 -0.724 0.172 OAM 7X0 28 7X0 CBD C23 C 0 1 N N S 42.556 54.673 20.616 2.726 1.091 0.572 CBD 7X0 29 7X0 CAE C24 C 0 1 N N N 41.089 54.764 21.031 2.051 0.936 1.936 CAE 7X0 30 7X0 OAP O7 O 0 1 N N N 43.208 55.745 21.355 1.837 1.760 -0.326 OAP 7X0 31 7X0 CAX C25 C 0 1 N N N 43.069 53.392 21.273 3.988 1.900 0.724 CAX 7X0 32 7X0 OAK O8 O 0 1 N N N 43.135 52.321 20.637 5.050 1.341 0.863 OAK 7X0 33 7X0 OAT O9 O 0 1 N N N 43.432 53.570 22.572 3.932 3.241 0.705 OAT 7X0 34 7X0 CAA C26 C 0 1 N N N 44.855 53.485 22.905 5.187 3.955 0.857 CAA 7X0 35 7X0 H1 H1 H 0 1 N N N 47.025 55.876 21.461 1.958 -4.453 1.707 H1 7X0 36 7X0 H2 H2 H 0 1 N N N 44.704 53.483 20.108 1.160 -1.076 1.249 H2 7X0 37 7X0 H3 H3 H 0 1 N N N 47.645 54.546 17.898 -0.928 -3.314 -0.894 H3 7X0 38 7X0 H4 H4 H 0 1 N N N 47.718 52.933 17.111 -1.678 -1.977 -1.799 H4 7X0 39 7X0 H5 H5 H 0 1 N N N 46.344 54.038 16.769 0.059 -2.316 -1.990 H5 7X0 40 7X0 H6 H6 H 0 1 N N N 46.518 52.015 20.572 -0.961 -1.273 1.964 H6 7X0 41 7X0 H7 H7 H 0 1 N N N 48.967 53.154 20.369 -2.083 -3.380 1.916 H7 7X0 42 7X0 H8 H8 H 0 1 N N N 46.532 50.139 19.915 -2.297 0.871 1.349 H8 7X0 43 7X0 H9 H9 H 0 1 N N N 47.769 48.750 21.102 -4.125 1.561 2.560 H9 7X0 44 7X0 H10 H10 H 0 1 N N N 48.909 47.576 20.362 -5.781 1.357 1.942 H10 7X0 45 7X0 H11 H11 H 0 1 N N N 49.352 49.314 20.466 -4.792 -0.072 2.322 H11 7X0 46 7X0 H12 H12 H 0 1 N N N 49.762 49.398 17.975 -5.398 -0.824 0.072 H12 7X0 47 7X0 H13 H13 H 0 1 N N N 49.414 47.636 17.970 -6.167 0.703 -0.423 H13 7X0 48 7X0 H14 H14 H 0 1 N N N 48.518 48.731 16.864 -4.821 0.034 -1.377 H14 7X0 49 7X0 H15 H15 H 0 1 N N N 45.248 47.167 17.842 -3.705 2.464 -2.070 H15 7X0 50 7X0 H16 H16 H 0 1 N N N 46.463 48.011 16.823 -3.199 3.873 -1.132 H16 7X0 51 7X0 H17 H17 H 0 1 N N N 44.436 49.432 17.154 -1.258 2.405 -1.759 H17 7X0 52 7X0 H18 H18 H 0 1 N N N 44.654 49.331 18.935 -1.449 2.597 -0.000 H18 7X0 53 7X0 H19 H19 H 0 1 N N N 47.422 51.424 16.402 -1.861 0.071 -2.807 H19 7X0 54 7X0 H20 H20 H 0 1 N N N 47.235 49.644 16.249 -2.945 -0.944 -1.826 H20 7X0 55 7X0 H21 H21 H 0 1 N N N 45.890 50.733 15.769 -3.458 0.688 -2.318 H21 7X0 56 7X0 H22 H22 H 0 1 N N N 44.837 51.592 19.236 -0.141 0.707 0.281 H22 7X0 57 7X0 H23 H23 H 0 1 N N N 44.182 51.541 16.561 -0.063 0.979 -2.536 H23 7X0 58 7X0 H24 H24 H 0 1 N N N 42.210 54.506 16.514 1.775 0.757 -3.677 H24 7X0 59 7X0 H25 H25 H 0 1 N N N 43.240 53.500 15.440 3.253 0.438 -2.738 H25 7X0 60 7X0 H26 H26 H 0 1 N N N 42.013 52.720 16.495 2.421 -0.899 -3.569 H26 7X0 61 7X0 H27 H27 H 0 1 N N N 44.583 56.572 18.065 3.469 -1.910 -2.081 H27 7X0 62 7X0 H28 H28 H 0 1 N N N 45.186 55.442 16.806 3.210 -2.866 -0.602 H28 7X0 63 7X0 H29 H29 H 0 1 N N N 43.456 55.924 16.826 1.990 -2.884 -1.898 H29 7X0 64 7X0 H30 H30 H 0 1 N N N 41.002 54.590 22.114 2.641 0.262 2.558 H30 7X0 65 7X0 H31 H31 H 0 1 N N N 40.701 55.764 20.788 1.982 1.910 2.420 H31 7X0 66 7X0 H32 H32 H 0 1 N N N 40.507 54.004 20.490 1.051 0.524 1.803 H32 7X0 67 7X0 H33 H33 H 0 1 N N N 44.057 55.926 20.968 2.241 2.006 -1.169 H33 7X0 68 7X0 H34 H34 H 0 1 N N N 44.990 53.649 23.984 5.863 3.679 0.048 H34 7X0 69 7X0 H35 H35 H 0 1 N N N 45.236 52.489 22.635 5.001 5.028 0.825 H35 7X0 70 7X0 H36 H36 H 0 1 N N N 45.409 54.253 22.345 5.640 3.694 1.814 H36 7X0 71 # 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 7X0 CAB CAV SING N N 1 7X0 CAG CBH SING N N 2 7X0 CAQ CAV DOUB N N 3 7X0 CAQ CBE SING N N 4 7X0 CAF CBF SING N N 5 7X0 CAV CBF SING N N 6 7X0 CAH CBI SING N N 7 7X0 CAR CAS SING N N 8 7X0 CAR CAW SING N N 9 7X0 CAD CBC SING N N 10 7X0 CBH CAS SING N N 11 7X0 CBH CBE SING N N 12 7X0 CBH CBG SING N N 13 7X0 CBE CBI SING N N 14 7X0 CBF CAZ SING N N 15 7X0 CBF CBB SING N N 16 7X0 OAM CAZ DOUB N N 17 7X0 CBI CBB SING N N 18 7X0 CBI CBA SING N N 19 7X0 CAW CBC SING N N 20 7X0 CAW OAJ DOUB N N 21 7X0 CBC CBG SING N N 22 7X0 CBC CAC SING N N 23 7X0 CBG CAY SING N N 24 7X0 CAZ CBD SING N N 25 7X0 OAL CAY DOUB N N 26 7X0 CAY CBA SING N N 27 7X0 CBB CAU SING N N 28 7X0 CBA OAO SING N N 29 7X0 CAU OAN DOUB N N 30 7X0 CAU OAI SING N N 31 7X0 CBD CAE SING N N 32 7X0 CBD CAX SING N N 33 7X0 CBD OAP SING N N 34 7X0 OAK CAX DOUB N N 35 7X0 CAX OAT SING N N 36 7X0 OAT CAA SING N N 37 7X0 OAI H1 SING N N 38 7X0 CBB H2 SING N N 39 7X0 CAH H3 SING N N 40 7X0 CAH H4 SING N N 41 7X0 CAH H5 SING N N 42 7X0 CBA H6 SING N N 43 7X0 OAO H7 SING N N 44 7X0 CBG H8 SING N N 45 7X0 CAC H9 SING N N 46 7X0 CAC H10 SING N N 47 7X0 CAC H11 SING N N 48 7X0 CAD H12 SING N N 49 7X0 CAD H13 SING N N 50 7X0 CAD H14 SING N N 51 7X0 CAR H15 SING N N 52 7X0 CAR H16 SING N N 53 7X0 CAS H17 SING N N 54 7X0 CAS H18 SING N N 55 7X0 CAG H19 SING N N 56 7X0 CAG H20 SING N N 57 7X0 CAG H21 SING N N 58 7X0 CBE H22 SING N N 59 7X0 CAQ H23 SING N N 60 7X0 CAB H24 SING N N 61 7X0 CAB H25 SING N N 62 7X0 CAB H26 SING N N 63 7X0 CAF H27 SING N N 64 7X0 CAF H28 SING N N 65 7X0 CAF H29 SING N N 66 7X0 CAE H30 SING N N 67 7X0 CAE H31 SING N N 68 7X0 CAE H32 SING N N 69 7X0 OAP H33 SING N N 70 7X0 CAA H34 SING N N 71 7X0 CAA H35 SING N N 72 7X0 CAA H36 SING N N 73 # 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 7X0 InChI InChI 1.03 "InChI=1S/C26H36O9/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17(19(30)31)24(12,5)20(32)26(7,34)21(33)35-8/h11,13,16-18,29,34H,9-10H2,1-8H3,(H,30,31)/t13-,16+,17-,18+,23-,24+,25-,26-/m0/s1" 7X0 InChIKey InChI 1.03 LIOASRYHIAHNQJ-MVORVNTJSA-N 7X0 SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@](C)(O)C(=O)[C@@]1(C)[C@H](C(O)=O)[C@@]2(C)[C@H](O)C(=O)[C@@H]3C(C)(C)C(=O)CC[C@@]3(C)[C@@H]2C=C1C" 7X0 SMILES CACTVS 3.385 "COC(=O)[C](C)(O)C(=O)[C]1(C)[CH](C(O)=O)[C]2(C)[CH](O)C(=O)[CH]3C(C)(C)C(=O)CC[C]3(C)[CH]2C=C1C" 7X0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3C(=O)[C@H]([C@@]2([C@H]([C@]1(C)C(=O)[C@@](C)(C(=O)OC)O)C(=O)O)C)O)(C)C)C" 7X0 SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C(C1(C)C(=O)C(C)(C(=O)OC)O)C(=O)O)C)O)(C)C)C" # 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 7X0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(1~{R},2~{S},4~{a}~{S},4~{b}~{S},8~{a}~{S},10~{S},10~{a}~{S})-2-[(2~{S})-3-methoxy-2-methyl-2-oxidanyl-3-oxidanylidene-propanoyl]-2,3,4~{b},8,8,10~{a}-hexamethyl-10-oxidanyl-7,9-bis(oxidanylidene)-1,4~{a},5,6,8~{a},10-hexahydrophenanthrene-1-carboxylic acid ; # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7X0 "Create component" 2017-02-01 PDBJ 7X0 "Modify model coordinates code" 2017-02-08 PDBJ 7X0 "Initial release" 2017-07-26 RCSB #