data_A1H69
# 
_chem_comp.id                                    A1H69 
_chem_comp.name                                  "[(3~{R},5~{R},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                     2024-03-28 
_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                     A1H69 
_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        8OLA 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1H69 CAT C1  C 0 1 N N N N N N 0.674  10.249 14.518 5.835  -2.575 -0.571 CAT A1H69 1  
A1H69 CAR C2  C 0 1 N N N N N N -0.635 10.639 13.912 5.597  -1.244 0.095  CAR A1H69 2  
A1H69 OAS O1  O 0 1 N N N N N N -0.772 11.566 13.110 6.393  -0.347 -0.047 OAS A1H69 3  
A1H69 CAQ C3  C 0 1 N N S N N N -1.875 9.858  14.331 4.365  -1.032 0.937  CAQ A1H69 4  
A1H69 CAP C4  C 0 1 N N N N N N -3.207 10.547 14.093 4.618  0.077  1.988  CAP A1H69 5  
A1H69 CAO C5  C 0 1 N N N N N N -4.268 9.481  13.765 3.537  1.165  1.746  CAO A1H69 6  
A1H69 CAK C6  C 0 1 N N S N N N -3.482 8.171  13.935 2.415  0.385  1.051  CAK A1H69 7  
A1H69 CAL C7  C 0 1 N N S N N N -2.052 8.523  13.550 3.217  -0.519 0.075  CAL A1H69 8  
A1H69 CAV C8  C 0 1 N N N N N N -1.918 8.755  12.039 3.774  0.326  -1.073 CAV A1H69 9  
A1H69 CAM C9  C 0 1 N N N N N N -1.151 7.345  13.930 2.259  -1.559 -0.473 CAM A1H69 10 
A1H69 CAN C10 C 0 1 N N N N N N -1.642 6.044  13.285 1.194  -0.812 -1.294 CAN A1H69 11 
A1H69 CAJ C11 C 0 1 N N S N N N -3.128 5.702  13.606 0.473  0.233  -0.449 CAJ A1H69 12 
A1H69 CAI C12 C 0 1 N N R N N N -4.039 6.922  13.272 1.447  1.211  0.226  CAI A1H69 13 
A1H69 CAH C13 C 0 1 N N N N N N -5.479 6.643  13.695 0.655  2.184  1.101  CAH A1H69 14 
A1H69 CAG C14 C 0 1 N N N N N N -6.033 5.386  13.066 -0.328 2.968  0.229  CAG A1H69 15 
A1H69 CAD C15 C 0 1 N N R N N N -5.158 4.160  13.379 -1.293 1.998  -0.455 CAD A1H69 16 
A1H69 CAC C16 C 0 1 N N N N N N -5.295 3.717  14.836 -2.070 1.217  0.608  CAC A1H69 17 
A1H69 CAE C17 C 0 1 N N S N N N -3.678 4.397  12.979 -0.509 1.021  -1.318 CAE A1H69 18 
A1H69 CAU C18 C 0 1 N N N N N N -3.541 4.489  11.455 0.275  1.794  -2.381 CAU A1H69 19 
A1H69 CAF C19 C 0 1 N N N N N N -2.834 3.185  13.392 -1.478 0.054  -2.001 CAF A1H69 20 
A1H69 CAA C20 C 0 1 N N N N N N -2.979 2.768  14.865 -2.258 -0.721 -0.938 CAA A1H69 21 
A1H69 CAB C21 C 0 1 N N R N N N -4.425 2.499  15.132 -3.035 0.247  -0.075 CAB A1H69 22 
A1H69 OAW O2  O 0 1 N N N N N N -4.522 2.123  16.539 -3.760 -0.482 0.917  OAW A1H69 23 
A1H69 SAX S1  S 0 1 N N N N N N -5.462 0.953  16.967 -5.197 -0.797 0.529  SAX A1H69 24 
A1H69 OAY O3  O 0 1 N N N N N N -6.799 1.254  16.552 -5.818 -1.334 1.688  OAY A1H69 25 
A1H69 OAZ O4  O 0 1 N N N N N N -5.227 0.883  18.355 -5.687 0.348  -0.156 OAZ A1H69 26 
A1H69 NBA N1  N 0 1 N N N N N N -4.956 -0.341 16.210 -5.147 -2.021 -0.585 NBA A1H69 27 
A1H69 H1  H1  H 0 1 N N N N N N 1.466  10.910 14.137 5.380  -2.572 -1.561 H1  A1H69 28 
A1H69 H2  H2  H 0 1 N N N N N N 0.614  10.342 15.612 6.907  -2.748 -0.664 H2  A1H69 29 
A1H69 H3  H3  H 0 1 N N N N N N 0.906  9.207  14.251 5.390  -3.367 0.031  H3  A1H69 30 
A1H69 H4  H4  H 0 1 N N N N N N -1.791 9.619  15.401 4.081  -1.962 1.430  H4  A1H69 31 
A1H69 H5  H5  H 0 1 N N N N N N -3.115 11.248 13.250 4.519  -0.331 2.994  H5  A1H69 32 
A1H69 H6  H6  H 0 1 N N N N N N -3.504 11.098 14.997 5.613  0.501  1.853  H6  A1H69 33 
A1H69 H7  H7  H 0 1 N N N N N N -4.639 9.592  12.735 3.189  1.582  2.691  H7  A1H69 34 
A1H69 H8  H8  H 0 1 N N N N N N -5.114 9.532  14.467 3.920  1.951  1.095  H8  A1H69 35 
A1H69 H9  H9  H 0 1 N N N N N N -3.467 7.964  15.015 1.872  -0.224 1.774  H9  A1H69 36 
A1H69 H10 H10 H 0 1 N N N N N N -2.557 9.599  11.739 2.951  0.802  -1.606 H10 A1H69 37 
A1H69 H11 H11 H 0 1 N N N N N N -0.870 8.984  11.795 4.437  1.092  -0.672 H11 A1H69 38 
A1H69 H12 H12 H 0 1 N N N N N N -2.230 7.849  11.500 4.330  -0.313 -1.759 H12 A1H69 39 
A1H69 H13 H13 H 0 1 N N N N N N -1.155 7.228  15.024 2.797  -2.259 -1.112 H13 A1H69 40 
A1H69 H14 H14 H 0 1 N N N N N N -0.126 7.551  13.587 1.786  -2.096 0.349  H14 A1H69 41 
A1H69 H15 H15 H 0 1 N N N N N N -1.011 5.219  13.646 1.694  -0.315 -2.125 H15 A1H69 42 
A1H69 H16 H16 H 0 1 N N N N N N -1.536 6.137  12.194 0.464  -1.518 -1.689 H16 A1H69 43 
A1H69 H17 H17 H 0 1 N N N N N N -3.183 5.568  14.696 -0.083 -0.275 0.339  H17 A1H69 44 
A1H69 H18 H18 H 0 1 N N N N N N -4.021 7.070  12.182 1.998  1.766  -0.535 H18 A1H69 45 
A1H69 H19 H19 H 0 1 N N N N N N -6.107 7.495  13.394 0.104  1.625  1.858  H19 A1H69 46 
A1H69 H20 H20 H 0 1 N N N N N N -5.510 6.534  14.789 1.341  2.876  1.588  H20 A1H69 47 
A1H69 H21 H21 H 0 1 N N N N N N -6.078 5.523  11.975 -0.893 3.664  0.850  H21 A1H69 48 
A1H69 H22 H22 H 0 1 N N N N N N -7.047 5.209  13.455 0.226  3.523  -0.527 H22 A1H69 49 
A1H69 H23 H23 H 0 1 N N N N N N -5.528 3.334  12.754 -1.991 2.557  -1.077 H23 A1H69 50 
A1H69 H24 H24 H 0 1 N N N N N N -4.987 4.545  15.492 -1.372 0.657  1.230  H24 A1H69 51 
A1H69 H25 H25 H 0 1 N N N N N N -6.346 3.463  15.035 -2.633 1.913  1.230  H25 A1H69 52 
A1H69 H26 H26 H 0 1 N N N N N N -2.487 4.657  11.191 0.965  2.483  -1.893 H26 A1H69 53 
A1H69 H27 H27 H 0 1 N N N N N N -3.888 3.550  10.998 0.837  1.094  -2.999 H27 A1H69 54 
A1H69 H28 H28 H 0 1 N N N N N N -4.150 5.326  11.082 -0.418 2.356  -3.006 H28 A1H69 55 
A1H69 H29 H29 H 0 1 N N N N N N -3.131 2.332  12.764 -2.173 0.616  -2.625 H29 A1H69 56 
A1H69 H30 H30 H 0 1 N N N N N N -1.777 3.426  13.207 -0.917 -0.645 -2.622 H30 A1H69 57 
A1H69 H31 H31 H 0 1 N N N N N N -2.390 1.859  15.055 -2.948 -1.411 -1.424 H31 A1H69 58 
A1H69 H32 H32 H 0 1 N N N N N N -2.624 3.578  15.519 -1.563 -1.283 -0.314 H32 A1H69 59 
A1H69 H33 H33 H 0 1 N N N N N N -4.760 1.662  14.501 -3.734 0.807  -0.697 H33 A1H69 60 
A1H69 H34 H34 H 0 1 N N N N N N -5.533 -1.119 16.457 -4.294 -2.390 -0.862 H34 A1H69 61 
A1H69 H35 H35 H 0 1 N N N N N N -5.004 -0.190 15.223 -5.971 -2.369 -0.961 H35 A1H69 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 
A1H69 CAU CAE SING N N 1  
A1H69 CAV CAL SING N N 2  
A1H69 CAE CAD SING N N 3  
A1H69 CAE CAF SING N N 4  
A1H69 CAE CAJ SING N N 5  
A1H69 CAG CAD SING N N 6  
A1H69 CAG CAH SING N N 7  
A1H69 OAS CAR DOUB N N 8  
A1H69 CAI CAJ SING N N 9  
A1H69 CAI CAH SING N N 10 
A1H69 CAI CAK SING N N 11 
A1H69 CAN CAJ SING N N 12 
A1H69 CAN CAM SING N N 13 
A1H69 CAD CAC SING N N 14 
A1H69 CAF CAA SING N N 15 
A1H69 CAL CAM SING N N 16 
A1H69 CAL CAK SING N N 17 
A1H69 CAL CAQ SING N N 18 
A1H69 CAO CAK SING N N 19 
A1H69 CAO CAP SING N N 20 
A1H69 CAR CAQ SING N N 21 
A1H69 CAR CAT SING N N 22 
A1H69 CAP CAQ SING N N 23 
A1H69 CAC CAB SING N N 24 
A1H69 CAA CAB SING N N 25 
A1H69 CAB OAW SING N N 26 
A1H69 NBA SAX SING N N 27 
A1H69 OAW SAX SING N N 28 
A1H69 OAY SAX DOUB N N 29 
A1H69 SAX OAZ DOUB N N 30 
A1H69 CAT H1  SING N N 31 
A1H69 CAT H2  SING N N 32 
A1H69 CAT H3  SING N N 33 
A1H69 CAQ H4  SING N N 34 
A1H69 CAP H5  SING N N 35 
A1H69 CAP H6  SING N N 36 
A1H69 CAO H7  SING N N 37 
A1H69 CAO H8  SING N N 38 
A1H69 CAK H9  SING N N 39 
A1H69 CAV H10 SING N N 40 
A1H69 CAV H11 SING N N 41 
A1H69 CAV H12 SING N N 42 
A1H69 CAM H13 SING N N 43 
A1H69 CAM H14 SING N N 44 
A1H69 CAN H15 SING N N 45 
A1H69 CAN H16 SING N N 46 
A1H69 CAJ H17 SING N N 47 
A1H69 CAI H18 SING N N 48 
A1H69 CAH H19 SING N N 49 
A1H69 CAH H20 SING N N 50 
A1H69 CAG H21 SING N N 51 
A1H69 CAG H22 SING N N 52 
A1H69 CAD H23 SING N N 53 
A1H69 CAC H24 SING N N 54 
A1H69 CAC H25 SING N N 55 
A1H69 CAU H26 SING N N 56 
A1H69 CAU H27 SING N N 57 
A1H69 CAU H28 SING N N 58 
A1H69 CAF H29 SING N N 59 
A1H69 CAF H30 SING N N 60 
A1H69 CAA H31 SING N N 61 
A1H69 CAA H32 SING N N 62 
A1H69 CAB H33 SING N N 63 
A1H69 NBA H34 SING N N 64 
A1H69 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 
A1H69 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-/m1/s1" 
A1H69 InChIKey         InChI                1.06  TULYOJHBEVGAOD-YZRLXODZSA-N                                                                                                                                                          
A1H69 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"                                                                                                
A1H69 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"                                                                                                           
A1H69 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"                                                                                                
A1H69 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)N)C)C"                                                                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H69 
_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~{R},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 
A1H69 "Create component"   2024-04-03 PDBE 
A1H69 "Other modification" 2024-04-04 PDBE 
A1H69 "Initial release"    2024-04-10 RCSB 
# 
