data_UKO
# 
_chem_comp.id                                    UKO 
_chem_comp.name                                  "~{N}-[3-[4-azanyl-2-oxidanylidene-1-[(2~{R})-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H18 N4 O3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-09-06 
_chem_comp.pdbx_modified_date                    2024-09-06 
_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                        354.448 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UKO 
_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        8QCC 
_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 
UKO C13  C1  C 0 1 N N N N N N 2.445  0.036  20.980 6.956  1.157  -0.864 C13  UKO 1  
UKO C17  C2  C 0 1 N N N N N N 0.205  -3.065 25.058 -2.253 -0.134 -0.174 C17  UKO 2  
UKO C20  C3  C 0 1 N N N N N N -0.739 -3.101 28.320 -4.395 1.540  1.349  C20  UKO 3  
UKO C21  C4  C 0 1 N N N N N N 0.881  -3.910 28.379 -4.016 3.010  1.161  C21  UKO 4  
UKO C22  C5  C 0 1 N N N N N N 1.884  -2.901 28.115 -3.151 3.148  -0.119 C22  UKO 5  
UKO C02  C6  C 0 1 N N N N N N -2.302 -2.813 25.574 -4.064 -1.600 0.129  C02  UKO 6  
UKO C04  C7  C 0 1 N N N N N N -1.664 -3.703 23.417 -1.947 -2.511 -0.049 C04  UKO 7  
UKO C06  C8  C 0 1 N N N N N N -0.234 -3.576 23.751 -1.403 -1.206 -0.194 C06  UKO 8  
UKO C07  C9  C 0 1 N N N N N N 0.791  -3.991 22.731 0.007  -1.017 -0.358 C07  UKO 9  
UKO C08  C10 C 0 1 N N N N N N 1.440  -4.307 21.837 1.163  -0.863 -0.493 C08  UKO 10 
UKO C09  C11 C 0 1 N N N N N N 2.245  -4.744 20.647 2.612  -0.668 -0.662 C09  UKO 11 
UKO C12  C12 C 0 1 N N N N N N 2.955  -1.338 21.390 5.434  1.038  -0.761 C12  UKO 12 
UKO C14  C13 C 0 1 N N N N N N 1.464  -1.058 21.432 6.205  0.159  -1.748 C14  UKO 13 
UKO C19  C14 C 0 1 N N R N N N -0.584 -2.129 27.265 -4.510 0.787  0.013  C19  UKO 14 
UKO N03  N1  N 0 1 N N N N N N -2.728 -3.320 24.282 -3.254 -2.658 0.113  N03  UKO 15 
UKO N05  N2  N 0 1 N N N N N N -2.025 -4.218 22.122 -1.124 -3.611 -0.064 N05  UKO 16 
UKO N10  N3  N 0 1 N N N N N N 3.492  -4.008 20.497 3.125  0.158  0.433  N10  UKO 17 
UKO N18  N4  N 0 1 N N N N N N -0.875 -2.684 25.942 -3.587 -0.350 -0.011 N18  UKO 18 
UKO O01  O1  O 0 1 N N N N N N -3.143 -2.501 26.325 -5.263 -1.768 0.274  O01  UKO 19 
UKO O15  O2  O 0 1 N N N N N N 2.567  -2.212 18.856 5.165  -1.121 0.783  O15  UKO 20 
UKO O16  O3  O 0 1 N N N N N N 4.807  -1.988 19.534 4.872  1.093  1.846  O16  UKO 21 
UKO S11  S1  S 0 1 N N N N N N 3.475  -2.365 19.992 4.754  0.238  0.718  S11  UKO 22 
UKO S23  S2  S 0 1 N N N N N N 1.050  -1.558 27.400 -4.040 2.016  -1.265 S23  UKO 23 
UKO H132 H1  H 0 0 N N N N N N 2.633  0.908  21.623 7.360  2.049  -1.342 H132 UKO 24 
UKO H131 H2  H 0 0 N N N N N N 2.479  0.344  19.925 7.549  0.754  -0.043 H131 UKO 25 
UKO H171 H3  H 0 0 N N N N N N 1.246  -2.981 25.335 -1.870 0.869  -0.282 H171 UKO 26 
UKO H201 H4  H 0 0 N N N N N N -0.970 -2.611 29.277 -3.636 1.056  1.963  H201 UKO 27 
UKO H202 H5  H 0 0 N N N N N N -1.532 -3.824 28.077 -5.353 1.488  1.866  H202 UKO 28 
UKO H212 H6  H 0 0 N N N N N N 1.044  -4.350 29.374 -4.920 3.610  1.058  H212 UKO 29 
UKO H211 H7  H 0 0 N N N N N N 0.934  -4.700 27.615 -3.446 3.353  2.024  H211 UKO 30 
UKO H222 H8  H 0 0 N N N N N N 2.369  -2.592 29.053 -3.161 4.172  -0.492 H222 UKO 31 
UKO H221 H9  H 0 0 N N N N N N 2.643  -3.291 27.421 -2.131 2.807  0.058  H221 UKO 32 
UKO H092 H10 H 0 0 N N N N N N 2.481  -5.813 20.758 3.112  -1.637 -0.651 H092 UKO 33 
UKO H091 H11 H 0 0 N N N N N N 1.639  -4.594 19.741 2.803  -0.171 -1.613 H091 UKO 34 
UKO H121 H12 H 0 0 N N N N N N 3.532  -1.472 22.317 4.837  1.852  -1.172 H121 UKO 35 
UKO H141 H13 H 0 0 N N N N N N 0.947  -0.969 22.399 6.115  0.395  -2.809 H141 UKO 36 
UKO H142 H14 H 0 0 N N N N N N 0.794  -1.533 20.701 6.304  -0.900 -1.509 H142 UKO 37 
UKO H191 H15 H 0 0 N N N N N N -1.234 -1.262 27.454 -5.533 0.447  -0.143 H191 UKO 38 
UKO H052 H16 H 0 0 N N N N N N -2.988 -4.294 21.865 -1.499 -4.499 0.043  H052 UKO 39 
UKO H051 H17 H 0 0 N N N N N N -1.312 -4.500 21.480 -0.168 -3.499 -0.183 H051 UKO 40 
UKO H101 H18 H 0 0 N N N N N N 3.947  -4.030 21.387 2.510  0.659  0.992  H101 UKO 41 
# 
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 
UKO C02 O01  DOUB N N 1  
UKO N03 C02  SING N N 2  
UKO C04 N03  DOUB N N 3  
UKO N05 C04  SING N N 4  
UKO C06 C04  SING N N 5  
UKO C08 C07  TRIP N N 6  
UKO C09 C08  SING N N 7  
UKO N10 C09  SING N N 8  
UKO S11 N10  SING N N 9  
UKO C13 C12  SING N N 10 
UKO C14 C13  SING N N 11 
UKO C12 S11  SING N N 12 
UKO O15 S11  DOUB N N 13 
UKO O16 S11  DOUB N N 14 
UKO C07 C06  SING N N 15 
UKO C17 C06  DOUB N N 16 
UKO N18 C17  SING N N 17 
UKO C19 N18  SING N N 18 
UKO C20 C19  SING N N 19 
UKO C21 C20  SING N N 20 
UKO C22 C21  SING N N 21 
UKO S23 C22  SING N N 22 
UKO C02 N18  SING N N 23 
UKO C12 C14  SING N N 24 
UKO C19 S23  SING N N 25 
UKO C13 H132 SING N N 26 
UKO C13 H131 SING N N 27 
UKO C17 H171 SING N N 28 
UKO C20 H201 SING N N 29 
UKO C20 H202 SING N N 30 
UKO C21 H212 SING N N 31 
UKO C21 H211 SING N N 32 
UKO C22 H222 SING N N 33 
UKO C22 H221 SING N N 34 
UKO C09 H092 SING N N 35 
UKO C09 H091 SING N N 36 
UKO C12 H121 SING N N 37 
UKO C14 H141 SING N N 38 
UKO C14 H142 SING N N 39 
UKO C19 H191 SING N N 40 
UKO N05 H052 SING N N 41 
UKO N05 H051 SING N N 42 
UKO N10 H101 SING N N 43 
# 
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 
UKO InChI            InChI                1.06  "InChI=1S/C14H18N4O3S2/c15-13-10(3-1-7-16-23(20,21)11-5-6-11)9-18(14(19)17-13)12-4-2-8-22-12/h9,11-12,16H,2,4-8H2,(H2,15,17,19)/t12-/m1/s1" 
UKO InChIKey         InChI                1.06  DXQFIQXYAWBCLC-GFCCVEGCSA-N                                                                                                                 
UKO SMILES_CANONICAL CACTVS               3.385 "NC1=NC(=O)N(C=C1C#CCN[S](=O)(=O)C2CC2)[C@H]3CCCS3"                                                                                         
UKO SMILES           CACTVS               3.385 "NC1=NC(=O)N(C=C1C#CCN[S](=O)(=O)C2CC2)[CH]3CCCS3"                                                                                          
UKO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@@H](SC1)N2C=C(C(=NC2=O)N)C#CCNS(=O)(=O)C3CC3"                                                                                        
UKO SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(SC1)N2C=C(C(=NC2=O)N)C#CCNS(=O)(=O)C3CC3"                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           UKO 
_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        "~{N}-[3-[4-azanyl-2-oxidanylidene-1-[(2~{R})-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
UKO "Create component" 2023-09-06 PDBE 
UKO "Initial release"  2024-09-11 RCSB 
# 
