data_7WX # _chem_comp.id 7WX _chem_comp.name "methyl (5S,7S,8S,9S,10S,13R,14R,16S)-4,4,8,10,12,13,16-heptamethyl-7,16-bis(oxidanyl)-3,6,15,17-tetrakis(oxidanylidene)-2,5,7,9-tetrahydro-1H-cyclopenta[a]phenanthrene-14-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H34 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-31 _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 474.543 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7WX _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 5WQH _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 7WX CAV C1 C 0 1 N N N 97.669 18.498 30.251 -0.406 1.421 -1.603 CAV 7WX 1 7WX CAI C2 C 0 1 N N S 98.025 19.409 31.423 -0.279 0.620 -0.300 CAI 7WX 2 7WX CAH C3 C 0 1 N N S 96.658 19.926 31.967 0.417 1.504 0.738 CAH 7WX 3 7WX OBE O1 O 0 1 N N N 95.741 18.864 32.206 -0.086 2.840 0.691 OBE 7WX 4 7WX CAG C4 C 0 1 N N N 96.087 20.828 31.089 1.909 1.556 0.423 CAG 7WX 5 7WX OBD O2 O 0 1 N N N 95.017 20.599 30.532 2.444 2.615 0.248 OBD 7WX 6 7WX CAD C5 C 0 1 N N S 96.805 22.028 30.958 2.600 0.220 0.368 CAD 7WX 7 7WX CAC C6 C 0 1 N N N 96.026 23.319 30.520 4.108 0.275 0.388 CAC 7WX 8 7WX CAY C7 C 0 1 N N N 94.972 23.629 31.595 4.570 0.742 1.788 CAY 7WX 9 7WX CAZ C8 C 0 1 N N N 95.317 23.255 29.146 4.725 1.214 -0.646 CAZ 7WX 10 7WX CAB C9 C 0 1 N N N 96.973 24.345 30.511 4.657 -1.126 0.182 CAB 7WX 11 7WX OAX O3 O 0 1 N N N 96.900 25.282 31.311 5.543 -1.546 0.886 OAX 7WX 12 7WX CAA C10 C 0 1 N N N 98.081 24.191 29.673 4.065 -1.976 -0.917 CAA 7WX 13 7WX CAF C11 C 0 1 N N N 98.935 23.071 30.273 2.547 -2.016 -0.737 CAF 7WX 14 7WX CAE C12 C 0 1 N N S 98.145 21.772 30.188 1.972 -0.590 -0.764 CAE 7WX 15 7WX CAU C13 C 0 1 N N N 98.013 21.409 28.691 2.253 0.011 -2.136 CAU 7WX 16 7WX CAJ C14 C 0 1 N N S 98.869 20.667 31.042 0.470 -0.687 -0.505 CAJ 7WX 17 7WX CAN C15 C 0 1 N N N 100.139 20.346 30.572 -0.210 -1.468 -1.599 CAN 7WX 18 7WX CAM C16 C 0 1 N N N 100.907 19.293 31.062 -1.509 -1.488 -1.641 CAM 7WX 19 7WX CAR C17 C 0 1 N N N 102.160 19.136 30.453 -2.155 -2.282 -2.743 CAR 7WX 20 7WX CAL C18 C 0 1 N N R 100.400 18.268 31.919 -2.397 -0.777 -0.674 CAL 7WX 21 7WX CAW C19 C 0 1 N N N 100.492 16.972 31.082 -3.555 -0.133 -1.459 CAW 7WX 22 7WX CAQ C20 C 0 1 N N N 101.173 18.147 33.108 -2.981 -1.786 0.298 CAQ 7WX 23 7WX OAS O4 O 0 1 N N N 102.203 17.489 33.216 -3.757 -2.683 0.030 OAS 7WX 24 7WX CAP C21 C 0 1 N N S 100.561 18.772 34.198 -2.432 -1.467 1.668 CAP 7WX 25 7WX CBB C22 C 0 1 N N N 101.459 19.773 34.937 -1.418 -2.531 2.097 CBB 7WX 26 7WX OBC O5 O 0 1 N N N 100.195 17.773 35.171 -3.505 -1.428 2.620 OBC 7WX 27 7WX CAO C23 C 0 1 N N N 99.435 19.398 33.618 -1.773 -0.106 1.600 CAO 7WX 28 7WX OAT O6 O 0 1 N N N 98.899 20.394 34.104 -1.398 0.536 2.555 OAT 7WX 29 7WX CAK C24 C 0 1 N N R 98.959 18.625 32.518 -1.706 0.298 0.153 CAK 7WX 30 7WX CBA C25 C 0 1 N N N 98.242 17.550 33.194 -2.533 1.555 -0.013 CBA 7WX 31 7WX OBF O7 O 0 1 N N N 98.579 16.371 33.084 -3.078 2.051 0.945 OBF 7WX 32 7WX OBG O8 O 0 1 N N N 97.168 17.928 34.019 -2.662 2.119 -1.224 OBG 7WX 33 7WX CBH C26 C 0 1 N N N 97.228 18.017 35.466 -3.470 3.322 -1.309 CBH 7WX 34 7WX H1 H1 H 0 1 N N N 97.078 17.645 30.615 0.576 1.517 -2.067 H1 7WX 35 7WX H2 H2 H 0 1 N N N 97.081 19.063 29.513 -1.081 0.903 -2.284 H2 7WX 36 7WX H3 H3 H 0 1 N N N 98.592 18.130 29.780 -0.802 2.413 -1.383 H3 7WX 37 7WX H4 H4 H 0 1 N N N 96.864 20.432 32.921 0.300 1.094 1.737 H4 7WX 38 7WX H5 H5 H 0 1 N N N 94.967 18.987 31.670 0.326 3.437 1.331 H5 7WX 39 7WX H6 H6 H 0 1 N N N 97.141 22.269 31.977 2.298 -0.311 1.313 H6 7WX 40 7WX H7 H7 H 0 1 N N N 95.457 23.679 32.581 4.216 0.038 2.541 H7 7WX 41 7WX H8 H8 H 0 1 N N N 94.494 24.594 31.372 5.659 0.786 1.815 H8 7WX 42 7WX H9 H9 H 0 1 N N N 94.210 22.836 31.601 4.162 1.731 1.994 H9 7WX 43 7WX H10 H10 H 0 1 N N N 94.571 22.446 29.155 4.455 2.243 -0.409 H10 7WX 44 7WX H11 H11 H 0 1 N N N 94.816 24.214 28.947 5.810 1.110 -0.629 H11 7WX 45 7WX H12 H12 H 0 1 N N N 96.060 23.060 28.359 4.351 0.959 -1.637 H12 7WX 46 7WX H13 H13 H 0 1 N N N 98.658 25.127 29.632 4.337 -1.578 -1.891 H13 7WX 47 7WX H14 H14 H 0 1 N N N 97.754 23.917 28.659 4.463 -2.994 -0.838 H14 7WX 48 7WX H15 H15 H 0 1 N N N 99.873 22.974 29.707 2.097 -2.595 -1.543 H15 7WX 49 7WX H16 H16 H 0 1 N N N 99.163 23.300 31.324 2.304 -2.474 0.223 H16 7WX 50 7WX H17 H17 H 0 1 N N N 97.446 20.472 28.589 1.571 -0.422 -2.868 H17 7WX 51 7WX H18 H18 H 0 1 N N N 97.485 22.217 28.163 2.107 1.090 -2.097 H18 7WX 52 7WX H19 H19 H 0 1 N N N 99.015 21.280 28.255 3.282 -0.206 -2.424 H19 7WX 53 7WX H20 H20 H 0 1 N N N 99.038 21.164 32.009 0.362 -1.281 0.430 H20 7WX 54 7WX H21 H21 H 0 1 N N N 100.554 20.950 29.779 0.357 -2.007 -2.332 H21 7WX 55 7WX H22 H22 H 0 1 N N N 102.685 18.283 30.908 -1.383 -2.738 -3.363 H22 7WX 56 7WX H23 H23 H 0 1 N N N 102.024 18.951 29.377 -2.780 -3.063 -2.309 H23 7WX 57 7WX H24 H24 H 0 1 N N N 102.754 20.051 30.596 -2.770 -1.622 -3.354 H24 7WX 58 7WX H25 H25 H 0 1 N N N 100.117 16.125 31.675 -4.183 -0.914 -1.887 H25 7WX 59 7WX H26 H26 H 0 1 N N N 99.884 17.080 30.171 -4.151 0.484 -0.786 H26 7WX 60 7WX H27 H27 H 0 1 N N N 101.540 16.789 30.804 -3.151 0.488 -2.258 H27 7WX 61 7WX H28 H28 H 0 1 N N N 100.902 20.216 35.776 -0.609 -2.576 1.368 H28 7WX 62 7WX H29 H29 H 0 1 N N N 102.349 19.253 35.322 -1.013 -2.273 3.075 H29 7WX 63 7WX H30 H30 H 0 1 N N N 101.770 20.568 34.243 -1.912 -3.501 2.152 H30 7WX 64 7WX H31 H31 H 0 1 N N N 100.736 17.001 35.052 -3.979 -2.266 2.713 H31 7WX 65 7WX H32 H32 H 0 1 N N N 96.249 18.335 35.855 -4.486 3.102 -0.979 H32 7WX 66 7WX H33 H33 H 0 1 N N N 97.486 17.033 35.883 -3.040 4.095 -0.671 H33 7WX 67 7WX H34 H34 H 0 1 N N N 97.994 18.751 35.757 -3.492 3.674 -2.340 H34 7WX 68 # 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 7WX CAU CAE SING N N 1 7WX CAZ CAC SING N N 2 7WX CAA CAF SING N N 3 7WX CAA CAB SING N N 4 7WX CAE CAF SING N N 5 7WX CAE CAD SING N N 6 7WX CAE CAJ SING N N 7 7WX CAV CAI SING N N 8 7WX CAR CAM SING N N 9 7WX CAB CAC SING N N 10 7WX CAB OAX DOUB N N 11 7WX CAC CAD SING N N 12 7WX CAC CAY SING N N 13 7WX OBD CAG DOUB N N 14 7WX CAN CAJ SING N N 15 7WX CAN CAM DOUB N N 16 7WX CAD CAG SING N N 17 7WX CAJ CAI SING N N 18 7WX CAM CAL SING N N 19 7WX CAW CAL SING N N 20 7WX CAG CAH SING N N 21 7WX CAI CAH SING N N 22 7WX CAI CAK SING N N 23 7WX CAL CAK SING N N 24 7WX CAL CAQ SING N N 25 7WX CAH OBE SING N N 26 7WX CAK CBA SING N N 27 7WX CAK CAO SING N N 28 7WX OBF CBA DOUB N N 29 7WX CAQ OAS DOUB N N 30 7WX CAQ CAP SING N N 31 7WX CBA OBG SING N N 32 7WX CAO OAT DOUB N N 33 7WX CAO CAP SING N N 34 7WX OBG CBH SING N N 35 7WX CAP CBB SING N N 36 7WX CAP OBC SING N N 37 7WX CAV H1 SING N N 38 7WX CAV H2 SING N N 39 7WX CAV H3 SING N N 40 7WX CAH H4 SING N N 41 7WX OBE H5 SING N N 42 7WX CAD H6 SING N N 43 7WX CAY H7 SING N N 44 7WX CAY H8 SING N N 45 7WX CAY H9 SING N N 46 7WX CAZ H10 SING N N 47 7WX CAZ H11 SING N N 48 7WX CAZ H12 SING N N 49 7WX CAA H13 SING N N 50 7WX CAA H14 SING N N 51 7WX CAF H15 SING N N 52 7WX CAF H16 SING N N 53 7WX CAU H17 SING N N 54 7WX CAU H18 SING N N 55 7WX CAU H19 SING N N 56 7WX CAJ H20 SING N N 57 7WX CAN H21 SING N N 58 7WX CAR H22 SING N N 59 7WX CAR H23 SING N N 60 7WX CAR H24 SING N N 61 7WX CAW H25 SING N N 62 7WX CAW H26 SING N N 63 7WX CAW H27 SING N N 64 7WX CBB H28 SING N N 65 7WX CBB H29 SING N N 66 7WX CBB H30 SING N N 67 7WX OBC H31 SING N N 68 7WX CBH H32 SING N N 69 7WX CBH H33 SING N N 70 7WX CBH H34 SING N N 71 # 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 7WX InChI InChI 1.03 "InChI=1S/C26H34O8/c1-12-11-13-22(4)10-9-14(27)21(2,3)16(22)15(28)17(29)24(13,6)26(20(32)34-8)19(31)25(7,33)18(30)23(12,26)5/h11,13,16-17,29,33H,9-10H2,1-8H3/t13-,16+,17+,22-,23-,24+,25-,26-/m0/s1" 7WX InChIKey InChI 1.03 FVEJPVCDDWKJQD-ZNSZEARDSA-N 7WX SMILES_CANONICAL CACTVS 3.385 "COC(=O)[C@@]12C(=O)[C@@](C)(O)C(=O)[C@]1(C)C(=C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4C(=O)[C@@H](O)[C@]23C)C" 7WX SMILES CACTVS 3.385 "COC(=O)[C]12C(=O)[C](C)(O)C(=O)[C]1(C)C(=C[CH]3[C]4(C)CCC(=O)C(C)(C)[CH]4C(=O)[CH](O)[C]23C)C" 7WX 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@]4([C@@]1(C(=O)[C@](C4=O)(C)O)C)C(=O)OC)C)O)(C)C)C" 7WX SMILES "OpenEye OEToolkits" 2.0.6 "CC1=CC2C3(CCC(=O)C(C3C(=O)C(C2(C4(C1(C(=O)C(C4=O)(C)O)C)C(=O)OC)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 7WX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl (5~{S},7~{S},8~{S},9~{S},10~{S},13~{R},14~{R},16~{S})-4,4,8,10,12,13,16-heptamethyl-7,16-bis(oxidanyl)-3,6,15,17-tetrakis(oxidanylidene)-2,5,7,9-tetrahydro-1~{H}-cyclopenta[a]phenanthrene-14-carboxylate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7WX "Create component" 2017-01-31 RCSB 7WX "Initial release" 2017-07-26 RCSB #