data_A1BVA
# 
_chem_comp.id                                    A1BVA 
_chem_comp.name                                  "5'-O-{[(2S,3R)-2,3-diaminobutanoyl]sulfamoyl}adenosine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H22 N8 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-28 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        446.439 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BVA 
_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        9N1V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1BVA C02  C1  C 0 1 Y N N N N N 12.919 25.580 23.690 -5.325 -2.378 -0.120 C02  A1BVA 1  
A1BVA C04  C2  C 0 1 Y N N N N N 12.252 26.701 25.575 -6.282 -0.297 -0.405 C04  A1BVA 2  
A1BVA C06  C3  C 0 1 Y N N N N N 14.362 25.740 25.604 -3.991 -0.372 -0.238 C06  A1BVA 3  
A1BVA C07  C4  C 0 1 Y N N N N N 14.154 25.296 24.322 -4.058 -1.768 -0.094 C07  A1BVA 4  
A1BVA C09  C5  C 0 1 Y N N N N N 16.131 24.659 24.974 -1.965 -1.210 -0.003 C09  A1BVA 5  
A1BVA C11  C6  C 0 1 N N R N N N 16.283 25.589 27.255 -2.086 1.294  -0.289 C11  A1BVA 6  
A1BVA C13  C7  C 0 1 N N R N N N 18.128 24.346 27.810 -0.093 2.471  -0.227 C13  A1BVA 7  
A1BVA C14  C8  C 0 1 N N N N N N 18.930 23.534 26.991 1.343  2.236  0.247  C14  A1BVA 8  
A1BVA C18  C9  C 0 1 N N N N N N 20.464 23.475 23.611 3.317  -1.033 -0.316 C18  A1BVA 9  
A1BVA C19  C10 C 0 1 N N S N N N 20.345 22.694 22.327 3.364  -2.345 0.425  C19  A1BVA 10 
A1BVA C20  C11 C 0 1 N N R N N N 18.948 22.264 21.987 4.808  -2.846 0.483  C20  A1BVA 11 
A1BVA C21  C12 C 0 1 N N N N N N 17.882 23.221 22.489 5.650  -1.880 1.318  C21  A1BVA 12 
A1BVA C27  C13 C 0 1 N N S N N N 16.800 23.592 28.206 -0.944 3.031  0.929  C27  A1BVA 13 
A1BVA C29  C14 C 0 1 N N R N N N 15.924 24.447 28.387 -2.089 2.001  1.090  C29  A1BVA 14 
A1BVA N01  N1  N 0 1 N N N N N N 12.648 25.147 22.341 -5.454 -3.749 0.016  N01  A1BVA 15 
A1BVA N03  N2  N 0 1 Y N N N N N 12.021 26.291 24.336 -6.396 -1.606 -0.275 N03  A1BVA 16 
A1BVA N05  N3  N 0 1 Y N N N N N 13.382 26.461 26.212 -5.117 0.316  -0.392 N05  A1BVA 17 
A1BVA N08  N4  N 0 1 Y N N N N N 15.263 24.613 23.952 -2.788 -2.217 0.045  N08  A1BVA 18 
A1BVA N10  N5  N 0 1 Y N N N N N 15.601 25.337 25.998 -2.658 -0.050 -0.180 N10  A1BVA 19 
A1BVA N17  N6  N 0 1 N N N N N N 21.065 22.721 24.651 3.653  0.109  0.315  N17  A1BVA 20 
A1BVA N22  N7  N 0 1 N N N N N N 18.847 22.169 20.535 4.839  -4.180 1.099  N22  A1BVA 21 
A1BVA N23  N8  N 0 1 N N N N N N 21.190 21.491 22.432 2.530  -3.332 -0.274 N23  A1BVA 22 
A1BVA O12  O1  O 0 1 N N N N N N 17.583 25.554 27.091 -0.685 1.224  -0.628 O12  A1BVA 23 
A1BVA O15  O2  O 0 1 N N N N N N 20.081 24.266 26.714 2.146  1.814  -0.858 O15  A1BVA 24 
A1BVA O24  O3  O 0 1 N N N N N N 20.129 24.613 23.709 2.977  -1.006 -1.480 O24  A1BVA 25 
A1BVA O25  O4  O 0 1 N N N N N N 21.755 22.327 27.053 3.973  2.553  0.436  O25  A1BVA 26 
A1BVA O26  O5  O 0 1 N N N N N N 22.502 24.419 25.994 4.285  1.342  -1.728 O26  A1BVA 27 
A1BVA O28  O6  O 0 1 N N N N N N 17.147 22.728 29.403 -1.467 4.316  0.588  O28  A1BVA 28 
A1BVA O30  O7  O 0 1 N N N N N N 15.899 25.121 29.700 -3.336 2.659  1.324  O30  A1BVA 29 
A1BVA S16  S1  S 0 1 N N N N N N 21.358 23.436 26.130 3.602  1.550  -0.500 S16  A1BVA 30 
A1BVA H041 H1  H 0 0 N N N N N N 11.480 27.257 26.086 -7.178 0.293  -0.528 H041 A1BVA 31 
A1BVA H091 H2  H 0 0 N N N N N N 17.115 24.213 24.970 -0.891 -1.283 0.083  H091 A1BVA 32 
A1BVA H111 H3  H 0 0 N N N N N N 15.954 26.557 27.660 -2.633 1.884  -1.024 H111 A1BVA 33 
A1BVA H131 H4  H 0 0 N N N N N N 18.658 24.654 28.724 -0.097 3.170  -1.063 H131 A1BVA 34 
A1BVA H141 H5  H 0 0 N N N N N N 18.399 23.293 26.058 1.747  3.162  0.656  H141 A1BVA 35 
A1BVA H142 H6  H 0 0 N N N N N N 19.189 22.603 27.516 1.351  1.465  1.017  H142 A1BVA 36 
A1BVA H191 H7  H 0 0 N N N N N N 20.724 23.320 21.506 2.987  -2.203 1.438  H191 A1BVA 37 
A1BVA H201 H8  H 0 0 N N N N N N 18.765 21.274 22.430 5.214  -2.903 -0.527 H201 A1BVA 38 
A1BVA H213 H9  H 0 0 N N N N N N 17.947 23.302 23.584 5.628  -0.890 0.861  H213 A1BVA 39 
A1BVA H211 H10 H 0 0 N N N N N N 18.038 24.212 22.038 5.245  -1.823 2.328  H211 A1BVA 40 
A1BVA H212 H11 H 0 0 N N N N N N 16.888 22.843 22.208 6.679  -2.237 1.359  H212 A1BVA 41 
A1BVA H271 H12 H 0 0 N N N N N N 16.551 22.921 27.371 -0.354 3.091  1.844  H271 A1BVA 42 
A1BVA H291 H13 H 0 0 N N N N N N 14.914 24.076 28.157 -1.868 1.295  1.890  H291 A1BVA 43 
A1BVA H011 H14 H 0 0 N N N N N N 11.745 25.472 22.061 -4.665 -4.301 0.132  H011 A1BVA 44 
A1BVA H012 H15 H 0 0 N N N N N N 13.342 25.520 21.725 -6.333 -4.157 -0.003 H012 A1BVA 45 
A1BVA H171 H16 H 0 0 N N N N N N 21.312 21.764 24.499 3.925  0.088  1.245  H171 A1BVA 46 
A1BVA H221 H17 H 0 0 N N N N N N 19.545 21.540 20.192 5.782  -4.533 1.149  H221 A1BVA 47 
A1BVA H222 H18 H 0 0 N N N N N N 17.941 21.828 20.286 4.409  -4.167 2.012  H222 A1BVA 48 
A1BVA H2   H20 H 0 1 N N N N N N 22.126 21.759 22.659 1.560  -3.055 -0.269 H2   A1BVA 49 
A1BVA H231 H21 H 0 0 N N N N N N 20.832 20.894 23.150 2.859  -3.481 -1.216 H231 A1BVA 50 
A1BVA H281 H23 H 0 0 N N N N N N 16.376 22.249 29.683 -2.011 4.715  1.280  H281 A1BVA 51 
A1BVA H301 H24 H 0 0 N N N N N N 15.188 25.751 29.719 -3.387 3.116  2.174  H301 A1BVA 52 
# 
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 
A1BVA C02 N01  SING N N 1  
A1BVA N03 C02  DOUB Y N 2  
A1BVA C04 N03  SING Y N 3  
A1BVA N05 C04  DOUB Y N 4  
A1BVA C06 N05  SING Y N 5  
A1BVA C07 C06  DOUB Y N 6  
A1BVA N08 C07  SING Y N 7  
A1BVA C09 N08  DOUB Y N 8  
A1BVA N10 C09  SING Y N 9  
A1BVA C11 N10  SING N N 10 
A1BVA O12 C11  SING N N 11 
A1BVA C13 O12  SING N N 12 
A1BVA O15 C14  SING N N 13 
A1BVA S16 O15  SING N N 14 
A1BVA C18 N17  SING N N 15 
A1BVA C21 C20  SING N N 16 
A1BVA N22 C20  SING N N 17 
A1BVA C20 C19  SING N N 18 
A1BVA N23 C19  SING N N 19 
A1BVA C19 C18  SING N N 20 
A1BVA O24 C18  DOUB N N 21 
A1BVA N17 S16  SING N N 22 
A1BVA O25 S16  DOUB N N 23 
A1BVA O26 S16  DOUB N N 24 
A1BVA C14 C13  SING N N 25 
A1BVA C27 C13  SING N N 26 
A1BVA O28 C27  SING N N 27 
A1BVA C29 C27  SING N N 28 
A1BVA O30 C29  SING N N 29 
A1BVA C02 C07  SING Y N 30 
A1BVA C06 N10  SING Y N 31 
A1BVA C11 C29  SING N N 32 
A1BVA C04 H041 SING N N 33 
A1BVA C09 H091 SING N N 34 
A1BVA C11 H111 SING N N 35 
A1BVA C13 H131 SING N N 36 
A1BVA C14 H141 SING N N 37 
A1BVA C14 H142 SING N N 38 
A1BVA C19 H191 SING N N 39 
A1BVA C20 H201 SING N N 40 
A1BVA C21 H213 SING N N 41 
A1BVA C21 H211 SING N N 42 
A1BVA C21 H212 SING N N 43 
A1BVA C27 H271 SING N N 44 
A1BVA C29 H291 SING N N 45 
A1BVA N01 H011 SING N N 46 
A1BVA N01 H012 SING N N 47 
A1BVA N17 H171 SING N N 48 
A1BVA N22 H221 SING N N 49 
A1BVA N22 H222 SING N N 50 
A1BVA N23 H2   SING N N 51 
A1BVA N23 H231 SING N N 52 
A1BVA O28 H281 SING N N 53 
A1BVA O30 H301 SING N N 54 
# 
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 
A1BVA SMILES           ACDLabs              14.52   "CC(N)C(N)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O"                                                                                                                                           
A1BVA InChI            InChI                1.06    "InChI=1S/C14H22N8O7S/c1-5(15)7(16)13(25)21-30(26,27)28-2-6-9(23)10(24)14(29-6)22-4-20-8-11(17)18-3-19-12(8)22/h3-7,9-10,14,23-24H,2,15-16H2,1H3,(H,21,25)(H2,17,18,19)/t5-,6-,7+,9-,10-,14-/m1/s1" 
A1BVA InChIKey         InChI                1.06    MASQMYRALSQMDU-CKTDUXNWSA-N                                                                                                                                                                         
A1BVA SMILES_CANONICAL CACTVS               3.385   "C[C@@H](N)[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23"                                                                                                               
A1BVA SMILES           CACTVS               3.385   "C[CH](N)[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23"                                                                                                                       
A1BVA SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@H]([C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N)N"                                                                                                                
A1BVA SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C(C(=O)NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N)N"                                                                                                                                           
# 
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 
A1BVA "SYSTEMATIC NAME" ACDLabs              14.52   "5'-O-{[(2S,3R)-2,3-diaminobutanoyl]sulfamoyl}adenosine"                                                                                     
A1BVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S},3~{R})-2,3-bis(azanyl)butanoyl]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 
A1BVA "Create component" 2025-01-28 RCSB 
A1BVA "Initial release"  2025-12-10 RCSB 
# 
