data_WTN
# 
_chem_comp.id                                    WTN 
_chem_comp.name                                  "(6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H25 N5 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-10-18 
_chem_comp.pdbx_modified_date                    2022-10-28 
_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                        431.509 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     WTN 
_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        8ETR 
_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 
WTN C5  C1  C 0 1 N N N 158.775 176.175 166.981 3.037  2.655  1.039  C5  WTN 1  
WTN C7  C2  C 0 1 Y N N 158.966 178.222 168.199 2.506  0.366  0.216  C7  WTN 2  
WTN C8  C3  C 0 1 Y N N 158.868 178.569 169.481 2.974  -0.888 0.407  C8  WTN 3  
WTN C9  C4  C 0 1 Y N N 158.544 177.561 170.186 4.033  -0.814 1.320  C9  WTN 4  
WTN N2  N1  N 0 1 N N N 160.954 175.663 166.402 1.703  4.433  -0.001 N2  WTN 5  
WTN C3  C5  C 0 1 N N S 159.804 176.431 166.031 2.193  3.059  -0.178 C3  WTN 6  
WTN C1  C6  C 0 1 N N N 160.856 174.375 165.723 1.420  5.063  -1.297 C1  WTN 7  
WTN N6  N2  N 0 1 Y N N 158.726 176.852 168.076 3.247  1.204  0.983  N6  WTN 8  
WTN N10 N3  N 0 1 Y N N 158.447 176.474 169.498 4.194  0.441  1.664  N10 WTN 9  
WTN S11 S1  S 0 1 N N N 159.038 180.245 170.164 2.361  -2.353 -0.356 S11 WTN 10 
WTN O12 O1  O 0 1 N N N 159.504 180.455 171.505 2.214  -2.055 -1.738 O12 WTN 11 
WTN O13 O2  O 0 1 N N N 159.880 180.544 169.036 3.164  -3.423 0.126  O13 WTN 12 
WTN N14 N4  N 0 1 N N N 157.840 181.084 169.819 0.835  -2.611 0.232  N14 WTN 13 
WTN C15 C7  C 0 1 N N N 157.364 181.336 168.465 -0.162 -1.763 -0.087 C15 WTN 14 
WTN O16 O3  O 0 1 N N N 157.883 181.007 167.403 0.032  -0.871 -0.890 O16 WTN 15 
WTN N17 N5  N 0 1 N N N 156.129 182.113 168.521 -1.375 -1.904 0.484  N17 WTN 16 
WTN C18 C8  C 0 1 Y N N 155.336 182.543 167.380 -2.377 -0.958 0.241  C18 WTN 17 
WTN C19 C9  C 0 1 Y N N 154.963 181.560 166.256 -3.156 -0.489 1.292  C19 WTN 18 
WTN C20 C10 C 0 1 Y N N 154.189 181.916 165.217 -4.144 0.445  1.049  C20 WTN 19 
WTN C21 C11 C 0 1 Y N N 153.616 183.318 165.131 -4.352 0.909  -0.239 C21 WTN 20 
WTN C22 C12 C 0 1 Y N N 153.962 184.276 166.251 -3.577 0.444  -1.288 C22 WTN 21 
WTN C23 C13 C 0 1 Y N N 154.737 183.933 167.308 -2.585 -0.486 -1.050 C23 WTN 22 
WTN C24 C14 C 0 1 N N N 154.855 185.164 168.219 -1.886 -0.832 -2.347 C24 WTN 23 
WTN C25 C15 C 0 1 N N N 153.784 186.077 167.767 -2.838 -0.347 -3.461 C25 WTN 24 
WTN C26 C16 C 0 1 N N N 153.491 185.740 166.356 -3.610 0.793  -2.761 C26 WTN 25 
WTN C27 C17 C 0 1 N N N 154.032 180.740 164.236 -4.849 0.794  2.343  C27 WTN 26 
WTN C28 C18 C 0 1 N N N 154.319 179.575 165.144 -3.903 0.307  3.461  C28 WTN 27 
WTN C29 C19 C 0 1 N N N 155.394 180.092 166.068 -3.127 -0.832 2.766  C29 WTN 28 
WTN O30 O4  O 0 1 N N N 159.287 178.871 166.950 1.485  0.780  -0.580 O30 WTN 29 
WTN C31 C20 C 0 1 N N N 160.206 177.977 166.092 1.002  2.104  -0.307 C31 WTN 30 
WTN H1  H1  H 0 1 N N N 157.818 176.338 166.464 3.999  3.168  1.007  H1  WTN 31 
WTN H2  H2  H 0 1 N N N 158.862 175.116 167.266 2.511  2.916  1.957  H2  WTN 32 
WTN H3  H3  H 0 1 N N N 158.368 177.610 171.250 4.617  -1.648 1.681  H3  WTN 33 
WTN H4  H4  H 0 1 N N N 160.969 175.527 167.393 2.358  4.984  0.534  H4  WTN 34 
WTN H6  H6  H 0 1 N N N 159.476 176.188 165.010 2.803  3.004  -1.079 H6  WTN 35 
WTN H7  H7  H 0 1 N N N 161.726 173.755 165.985 1.059  6.078  -1.137 H7  WTN 36 
WTN H8  H8  H 0 1 N N N 159.934 173.864 166.037 2.332  5.091  -1.894 H8  WTN 37 
WTN H9  H9  H 0 1 N N N 160.834 174.535 164.635 0.659  4.485  -1.823 H9  WTN 38 
WTN H10 H10 H 0 1 N N N 157.332 181.500 170.574 0.659  -3.373 0.807  H10 WTN 39 
WTN H11 H11 H 0 1 N N N 155.798 182.374 169.428 -1.553 -2.661 1.064  H11 WTN 40 
WTN H12 H12 H 0 1 N N N 152.988 183.620 164.306 -5.125 1.639  -0.426 H12 WTN 41 
WTN H13 H13 H 0 1 N N N 154.704 184.882 169.272 -0.930 -0.312 -2.413 H13 WTN 42 
WTN H14 H14 H 0 1 N N N 155.841 185.637 168.104 -1.734 -1.910 -2.419 H14 WTN 43 
WTN H15 H15 H 0 1 N N N 154.121 187.121 167.843 -2.275 0.035  -4.313 H15 WTN 44 
WTN H16 H16 H 0 1 N N N 152.884 185.937 168.383 -3.511 -1.147 -3.771 H16 WTN 45 
WTN H17 H17 H 0 1 N N N 154.054 186.388 165.668 -4.639 0.827  -3.119 H17 WTN 46 
WTN H18 H18 H 0 1 N N N 152.415 185.827 166.143 -3.116 1.749  -2.935 H18 WTN 47 
WTN H19 H19 H 0 1 N N N 154.759 180.800 163.412 -4.997 1.871  2.415  H19 WTN 48 
WTN H20 H20 H 0 1 N N N 153.014 180.690 163.823 -5.805 0.275  2.405  H20 WTN 49 
WTN H21 H21 H 0 1 N N N 153.420 179.289 165.710 -3.226 1.104  3.771  H21 WTN 50 
WTN H22 H22 H 0 1 N N N 154.680 178.710 164.569 -4.470 -0.073 4.311  H22 WTN 51 
WTN H23 H23 H 0 1 N N N 155.396 179.549 167.025 -3.620 -1.788 2.942  H23 WTN 52 
WTN H24 H24 H 0 1 N N N 156.389 180.022 165.604 -2.099 -0.864 3.126  H24 WTN 53 
WTN H25 H25 H 0 1 N N N 161.224 178.046 166.502 0.436  2.100  0.624  H25 WTN 54 
WTN H26 H26 H 0 1 N N N 160.197 178.370 165.065 0.359  2.433  -1.123 H26 WTN 55 
# 
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 
WTN C27 C28 SING N N 1  
WTN C27 C20 SING N N 2  
WTN C21 C20 DOUB Y N 3  
WTN C21 C22 SING Y N 4  
WTN C28 C29 SING N N 5  
WTN C20 C19 SING Y N 6  
WTN C1  N2  SING N N 7  
WTN C3  C31 SING N N 8  
WTN C3  N2  SING N N 9  
WTN C3  C5  SING N N 10 
WTN C29 C19 SING N N 11 
WTN C31 O30 SING N N 12 
WTN C22 C26 SING N N 13 
WTN C22 C23 DOUB Y N 14 
WTN C19 C18 DOUB Y N 15 
WTN C26 C25 SING N N 16 
WTN O30 C7  SING N N 17 
WTN C5  N6  SING N N 18 
WTN C23 C18 SING Y N 19 
WTN C23 C24 SING N N 20 
WTN C18 N17 SING N N 21 
WTN O16 C15 DOUB N N 22 
WTN C25 C24 SING N N 23 
WTN N6  C7  SING Y N 24 
WTN N6  N10 SING Y N 25 
WTN C7  C8  DOUB Y N 26 
WTN C15 N17 SING N N 27 
WTN C15 N14 SING N N 28 
WTN O13 S11 DOUB N N 29 
WTN C8  S11 SING N N 30 
WTN C8  C9  SING Y N 31 
WTN N10 C9  DOUB Y N 32 
WTN N14 S11 SING N N 33 
WTN S11 O12 DOUB N N 34 
WTN C5  H1  SING N N 35 
WTN C5  H2  SING N N 36 
WTN C9  H3  SING N N 37 
WTN N2  H4  SING N N 38 
WTN C3  H6  SING N N 39 
WTN C1  H7  SING N N 40 
WTN C1  H8  SING N N 41 
WTN C1  H9  SING N N 42 
WTN N14 H10 SING N N 43 
WTN N17 H11 SING N N 44 
WTN C21 H12 SING N N 45 
WTN C24 H13 SING N N 46 
WTN C24 H14 SING N N 47 
WTN C25 H15 SING N N 48 
WTN C25 H16 SING N N 49 
WTN C26 H17 SING N N 50 
WTN C26 H18 SING N N 51 
WTN C27 H19 SING N N 52 
WTN C27 H20 SING N N 53 
WTN C28 H21 SING N N 54 
WTN C28 H22 SING N N 55 
WTN C29 H23 SING N N 56 
WTN C29 H24 SING N N 57 
WTN C31 H25 SING N N 58 
WTN C31 H26 SING N N 59 
# 
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 
WTN SMILES           ACDLabs              12.01 "O=C(Nc1c2CCCc2cc2CCCc21)NS(=O)(=O)c1cnn2CC(COc12)NC"                                                                                                                        
WTN InChI            InChI                1.06  "InChI=1S/C20H25N5O4S/c1-21-14-10-25-19(29-11-14)17(9-22-25)30(27,28)24-20(26)23-18-15-6-2-4-12(15)8-13-5-3-7-16(13)18/h8-9,14,21H,2-7,10-11H2,1H3,(H2,23,24,26)/t14-/m0/s1" 
WTN InChIKey         InChI                1.06  NDRARVKETDZHBS-AWEZNQCLSA-N                                                                                                                                                  
WTN SMILES_CANONICAL CACTVS               3.385 "CN[C@@H]1COc2n(C1)ncc2[S](=O)(=O)NC(=O)Nc3c4CCCc4cc5CCCc35"                                                                                                                 
WTN SMILES           CACTVS               3.385 "CN[CH]1COc2n(C1)ncc2[S](=O)(=O)NC(=O)Nc3c4CCCc4cc5CCCc35"                                                                                                                   
WTN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN[C@H]1Cn2c(c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)OC1"                                                                                                                
WTN SMILES           "OpenEye OEToolkits" 2.0.7 "CNC1Cn2c(c(cn2)S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)OC1"                                                                                                                    
# 
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 
WTN "SYSTEMATIC NAME" ACDLabs              12.01 "(6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide" 
WTN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6~{S})-6-(methylamino)-6,7-dihydro-5~{H}-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
WTN "Create component" 2022-10-18 RCSB 
WTN "Initial release"  2022-11-02 RCSB 
# 
