data_VRI
# 
_chem_comp.id                                    VRI 
_chem_comp.name                                  "[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H35 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-29 
_chem_comp.pdbx_modified_date                    2024-04-05 
_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                        397.572 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VRI 
_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        8OKJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
VRI CAT C1  C 0 1 N N N N N N 1.159  12.241 14.098 6.237  -2.390 0.116  CAT VRI 1  
VRI CAR C2  C 0 1 N N N N N N -0.159 12.507 13.366 5.922  -0.917 0.064  CAR VRI 2  
VRI OAS O1  O 0 1 N N N N N N -0.241 13.280 12.420 6.516  -0.199 -0.704 OAS VRI 3  
VRI CAQ C3  C 0 1 N N S N N N -1.370 11.748 13.896 4.866  -0.340 0.972  CAQ VRI 4  
VRI CAP C4  C 0 1 N N N N N N -2.701 12.506 13.708 5.139  1.163  1.224  CAP VRI 5  
VRI CAO C5  C 0 1 N N N N N N -3.785 11.505 13.422 3.867  1.923  0.757  CAO VRI 6  
VRI CAK C6  C 0 1 N N S N N N -3.029 10.185 13.756 2.772  0.855  0.859  CAK VRI 7  
VRI CAL C7  C 0 1 N N S N N N -1.642 10.407 13.184 3.500  -0.397 0.296  CAL VRI 8  
VRI CAV C8  C 0 1 N N N N N N -1.599 10.507 11.658 3.669  -0.259 -1.219 CAV VRI 9  
VRI CAM C9  C 0 1 N N N N N N -0.739 9.272  13.668 2.635  -1.602 0.608  CAM VRI 10 
VRI CAN C10 C 0 1 N N N N N N -1.273 7.963  13.156 1.319  -1.436 -0.170 CAN VRI 11 
VRI CAJ C11 C 0 1 N N S N N N -2.724 7.769  13.710 0.620  -0.130 0.193  CAJ VRI 12 
VRI CAI C12 C 0 1 N N R N N N -3.658 8.900  13.241 1.537  1.091  0.011  CAI VRI 13 
VRI CAH C13 C 0 1 N N N N N N -5.073 8.732  13.833 0.788  2.349  0.452  CAH VRI 14 
VRI CAG C14 C 0 1 N N N N N N -5.634 7.389  13.410 -0.465 2.525  -0.408 CAG VRI 15 
VRI CAD C15 C 0 1 N N S N N N -4.708 6.331  14.045 -1.375 1.307  -0.240 CAD VRI 16 
VRI CAC C16 C 0 1 N N N N N N -5.372 5.006  13.917 -2.625 1.481  -1.105 CAC VRI 17 
VRI CAE C17 C 0 1 N N S N N N -3.315 6.382  13.366 -0.632 0.049  -0.665 CAE VRI 18 
VRI CAU C18 C 0 1 N N N N N N -3.372 6.174  11.810 -0.231 0.163  -2.137 CAU VRI 19 
VRI CAF C19 C 0 1 N N N N N N -2.493 5.287  14.000 -1.555 -1.158 -0.479 CAF VRI 20 
VRI CAA C20 C 0 1 N N N N N N -3.141 3.902  13.720 -2.810 -0.977 -1.335 CAA VRI 21 
VRI CAB C21 C 0 1 N N R N N N -4.409 3.943  14.421 -3.537 0.264  -0.934 CAB VRI 22 
VRI OAW O2  O 0 1 N N N N N N -4.464 3.610  15.702 -3.919 0.144  0.438  OAW VRI 23 
VRI SAX S1  S 0 1 N N N N N N -5.274 2.638  16.503 -5.335 -0.376 0.643  SAX VRI 24 
VRI OAY O3  O 0 1 N N N N N N -6.672 3.024  16.307 -5.614 -0.242 2.030  OAY VRI 25 
VRI OAZ O4  O 0 1 N N N N N N -4.817 2.896  17.892 -6.132 0.220  -0.372 OAZ VRI 26 
VRI NBA N1  N 0 1 N N N N N N -4.946 1.248  16.096 -5.311 -2.001 0.325  NBA VRI 27 
VRI H1  H1  H 0 1 N N N N N N 1.961  12.838 13.639 5.599  -2.923 -0.589 H1  VRI 28 
VRI H2  H2  H 0 1 N N N N N N 1.053  12.521 15.157 7.282  -2.548 -0.149 H2  VRI 29 
VRI H3  H3  H 0 1 N N N N N N 1.410  11.173 14.024 6.057  -2.765 1.123  H3  VRI 30 
VRI H4  H4  H 0 1 N N N N N N -1.226 11.553 14.969 4.843  -0.884 1.916  H4  VRI 31 
VRI H5  H5  H 0 1 N N N N N N -2.612 13.208 12.865 5.311  1.339  2.286  H5  VRI 32 
VRI H6  H6  H 0 1 N N N N N N -2.943 13.063 14.625 6.003  1.489  0.646  H6  VRI 33 
VRI H7  H7  H 0 1 N N N N N N -4.658 11.652 14.074 3.652  2.760  1.422  H7  VRI 34 
VRI H8  H8  H 0 1 N N N N N N -4.104 11.538 12.370 3.978  2.265  -0.272 H8  VRI 35 
VRI H9  H9  H 0 1 N N N N N N -2.944 10.113 14.850 2.493  0.696  1.901  H9  VRI 36 
VRI H10 H10 H 0 1 N N N N N N -2.253 11.327 11.325 2.688  -0.183 -1.688 H10 VRI 37 
VRI H11 H11 H 0 1 N N N N N N -0.567 10.706 11.333 4.248  0.637  -1.440 H11 VRI 38 
VRI H12 H12 H 0 1 N N N N N N -1.946 9.560  11.219 4.190  -1.134 -1.607 H12 VRI 39 
VRI H13 H13 H 0 1 N N N N N N -0.723 9.258  14.768 3.141  -2.514 0.289  H13 VRI 40 
VRI H14 H14 H 0 1 N N N N N N 0.282  9.427  13.288 2.432  -1.646 1.678  H14 VRI 41 
VRI H15 H15 H 0 1 N N N N N N -1.294 7.975  12.056 1.534  -1.440 -1.239 H15 VRI 42 
VRI H16 H16 H 0 1 N N N N N N -0.631 7.139  13.501 0.659  -2.271 0.063  H16 VRI 43 
VRI H17 H17 H 0 1 N N N N N N -2.660 7.832  14.806 0.326  -0.168 1.242  H17 VRI 44 
VRI H18 H18 H 0 1 N N N N N N -3.710 8.914  12.142 1.839  1.172  -1.033 H18 VRI 45 
VRI H19 H19 H 0 1 N N N N N N -5.021 8.780  14.931 0.499  2.253  1.499  H19 VRI 46 
VRI H20 H20 H 0 1 N N N N N N -5.725 9.536  13.462 1.436  3.218  0.333  H20 VRI 47 
VRI H21 H21 H 0 1 N N N N N N -6.663 7.270  13.780 -0.998 3.422  -0.095 H21 VRI 48 
VRI H22 H22 H 0 1 N N N N N N -5.625 7.298  12.314 -0.176 2.620  -1.455 H22 VRI 49 
VRI H23 H23 H 0 1 N N N N N N -4.583 6.572  15.111 -1.668 1.214  0.806  H23 VRI 50 
VRI H24 H24 H 0 1 N N N N N N -6.292 4.991  14.519 -3.158 2.381  -0.796 H24 VRI 51 
VRI H25 H25 H 0 1 N N N N N N -5.620 4.814  12.863 -2.334 1.573  -2.151 H25 VRI 52 
VRI H26 H26 H 0 1 N N N N N N -3.795 5.183  11.587 0.292  -0.744 -2.442 H26 VRI 53 
VRI H27 H27 H 0 1 N N N N N N -4.005 6.952  11.359 -1.124 0.290  -2.749 H27 VRI 54 
VRI H28 H28 H 0 1 N N N N N N -2.356 6.241  11.394 0.426  1.022  -2.269 H28 VRI 55 
VRI H29 H29 H 0 1 N N N N N N -1.477 5.305  13.579 -1.033 -2.064 -0.786 H29 VRI 56 
VRI H30 H30 H 0 1 N N N N N N -2.443 5.452  15.086 -1.839 -1.239 0.570  H30 VRI 57 
VRI H31 H31 H 0 1 N N N N N N -3.298 3.758  12.641 -2.526 -0.896 -2.384 H31 VRI 58 
VRI H32 H32 H 0 1 N N N N N N -2.508 3.091  14.110 -3.467 -1.837 -1.203 H32 VRI 59 
VRI H33 H33 H 0 1 N N N N N N -4.886 3.059  13.972 -4.428 0.389  -1.550 H33 VRI 60 
VRI H34 H34 H 0 1 N N N N N N -5.490 0.605  16.635 -4.482 -2.432 0.063  H34 VRI 61 
VRI H35 H35 H 0 1 N N N N N N -5.153 1.128  15.125 -6.126 -2.522 0.400  H35 VRI 62 
# 
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 
VRI CAV CAL SING N N 1  
VRI CAU CAE SING N N 2  
VRI OAS CAR DOUB N N 3  
VRI CAN CAM SING N N 4  
VRI CAN CAJ SING N N 5  
VRI CAL CAM SING N N 6  
VRI CAL CAK SING N N 7  
VRI CAL CAQ SING N N 8  
VRI CAI CAJ SING N N 9  
VRI CAI CAK SING N N 10 
VRI CAI CAH SING N N 11 
VRI CAR CAQ SING N N 12 
VRI CAR CAT SING N N 13 
VRI CAE CAJ SING N N 14 
VRI CAE CAF SING N N 15 
VRI CAE CAD SING N N 16 
VRI CAG CAH SING N N 17 
VRI CAG CAD SING N N 18 
VRI CAO CAP SING N N 19 
VRI CAO CAK SING N N 20 
VRI CAP CAQ SING N N 21 
VRI CAA CAF SING N N 22 
VRI CAA CAB SING N N 23 
VRI CAC CAD SING N N 24 
VRI CAC CAB SING N N 25 
VRI CAB OAW SING N N 26 
VRI OAW SAX SING N N 27 
VRI NBA SAX SING N N 28 
VRI OAY SAX DOUB N N 29 
VRI SAX OAZ DOUB N N 30 
VRI CAT H1  SING N N 31 
VRI CAT H2  SING N N 32 
VRI CAT H3  SING N N 33 
VRI CAQ H4  SING N N 34 
VRI CAP H5  SING N N 35 
VRI CAP H6  SING N N 36 
VRI CAO H7  SING N N 37 
VRI CAO H8  SING N N 38 
VRI CAK H9  SING N N 39 
VRI CAV H10 SING N N 40 
VRI CAV H11 SING N N 41 
VRI CAV H12 SING N N 42 
VRI CAM H13 SING N N 43 
VRI CAM H14 SING N N 44 
VRI CAN H15 SING N N 45 
VRI CAN H16 SING N N 46 
VRI CAJ H17 SING N N 47 
VRI CAI H18 SING N N 48 
VRI CAH H19 SING N N 49 
VRI CAH H20 SING N N 50 
VRI CAG H21 SING N N 51 
VRI CAG H22 SING N N 52 
VRI CAD H23 SING N N 53 
VRI CAC H24 SING N N 54 
VRI CAC H25 SING N N 55 
VRI CAU H26 SING N N 56 
VRI CAU H27 SING N N 57 
VRI CAU H28 SING N N 58 
VRI CAF H29 SING N N 59 
VRI CAF H30 SING N N 60 
VRI CAA H31 SING N N 61 
VRI CAA H32 SING N N 62 
VRI CAB H33 SING N N 63 
VRI NBA H34 SING N N 64 
VRI NBA H35 SING N N 65 
# 
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 
VRI InChI            InChI                1.06  "InChI=1S/C21H35NO4S/c1-13(23)17-6-7-18-16-5-4-14-12-15(26-27(22,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H2,22,24,25)/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1" 
VRI InChIKey         InChI                1.06  TULYOJHBEVGAOD-SYBPFIFISA-N                                                                                                                                                          
VRI SMILES_CANONICAL CACTVS               3.385 "CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[S](N)(=O)=O"                                                                                                 
VRI SMILES           CACTVS               3.385 "CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](N)(=O)=O"                                                                                                           
VRI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)N)C)C"                                                                                               
VRI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)N)C)C"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           VRI 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
VRI "Create component" 2023-03-29 PDBE 
VRI "Initial release"  2024-04-10 RCSB 
# 
