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 
# 
