data_A1INE
# 
_chem_comp.id                                    A1INE 
_chem_comp.name                                  Sulphostin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H13 N4 O5 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[azanyl-[(3~{S})-3-azanyl-2-oxidanylidene-piperidin-1-yl]phosphoryl]sulfamic acid" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-06 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        272.219 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1INE 
_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        9GOC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1INE C2  C1  C 0 1 N N S N N N 5.175  -89.492 -43.784 3.283  -0.982 0.256  C2  A1INE 1  
A1INE C4  C2  C 0 1 N N N N N N 5.279  -90.999 -44.054 3.991  -0.002 -0.683 C4  A1INE 2  
A1INE C5  C3  C 0 1 N N N N N N 6.710  -91.405 -43.669 3.608  1.425  -0.270 C5  A1INE 3  
A1INE C6  C4  C 0 1 N N N N N N 7.734  -90.686 -44.570 2.123  1.638  -0.564 C6  A1INE 4  
A1INE C8  C5  C 0 1 N N N N N N 6.197  -88.731 -44.596 1.827  -0.630 0.360  C8  A1INE 5  
A1INE O9  O1  O 0 1 N N N N N N 5.900  -87.582 -44.907 1.062  -1.468 0.788  O9  A1INE 6  
A1INE N13 N1  N 0 1 N N N N N N 8.229  -88.177 -47.330 -1.116 -0.492 -0.292 N13 A1INE 7  
A1INE N1  N2  N 0 1 N N N N N N 3.817  -89.009 -44.037 3.416  -2.346 -0.273 N1  A1INE 8  
A1INE N7  N3  N 0 1 N N N N N N 7.381  -89.299 -44.939 1.330  0.557  0.007  N7  A1INE 9  
A1INE P10 P1  P 0 1 N N R N N N 8.562  -88.471 -45.774 -0.274 0.815  0.231  P10 A1INE 10 
A1INE N11 N4  N 0 1 N N N N N N 8.674  -86.955 -45.108 -0.580 1.061  1.867  N11 A1INE 11 
A1INE O12 O2  O 0 1 N N N N N N 9.917  -89.097 -45.585 -0.693 2.010  -0.534 O12 A1INE 12 
A1INE S14 S1  S 0 1 N N N N N N 9.327  -88.297 -48.555 -2.769 -0.508 -0.188 S14 A1INE 13 
A1INE O15 O3  O 0 1 N N N N N N 9.974  -89.674 -48.542 -3.194 -1.743 -0.746 O15 A1INE 14 
A1INE O16 O4  O 0 1 N N N N N N 8.602  -88.145 -49.767 -3.091 -0.101 1.135  O16 A1INE 15 
A1INE O17 O5  O 0 1 N N N N N N 10.347 -87.375 -48.185 -3.290 0.583  -1.112 O17 A1INE 16 
A1INE H1  H1  H 0 1 N N N N N N 5.406  -89.331 -42.721 3.740  -0.931 1.244  H1  A1INE 17 
A1INE H2  H2  H 0 1 N N N N N N 4.549  -91.548 -43.441 5.070  -0.130 -0.602 H2  A1INE 18 
A1INE H3  H3  H 0 1 N N N N N N 5.096  -91.209 -45.118 3.675  -0.184 -1.710 H3  A1INE 19 
A1INE H4  H4  H 0 1 N N N N N N 6.823  -92.493 -43.789 3.794  1.560  0.795  H4  A1INE 20 
A1INE H5  H5  H 0 1 N N N N N N 6.895  -91.131 -42.620 4.202  2.141  -0.838 H5  A1INE 21 
A1INE H6  H6  H 0 1 N N N N N N 7.840  -91.269 -45.497 1.803  2.586  -0.132 H6  A1INE 22 
A1INE H7  H7  H 0 1 N N N N N N 8.697  -90.663 -44.039 1.968  1.663  -1.643 H7  A1INE 23 
A1INE H8  H8  H 0 1 N N N N N N 7.893  -87.236 -47.361 -0.646 -1.255 -0.664 H8  A1INE 24 
A1INE H9  H9  H 0 1 N N N N N N 3.168  -89.533 -43.485 2.960  -3.014 0.329  H9  A1INE 25 
A1INE H10 H10 H 0 1 N N N N N N 3.757  -88.041 -43.793 3.058  -2.405 -1.215 H10 A1INE 26 
A1INE H12 H12 H 0 1 N N N N N N 8.881  -87.033 -44.133 -1.551 1.286  2.024  H12 A1INE 27 
A1INE H13 H13 H 0 1 N N N N N N 9.403  -86.444 -45.563 -0.303 0.258  2.412  H13 A1INE 28 
A1INE H11 H11 H 0 1 N N N N N N 11.157 -87.845 -48.027 -4.254 0.660  -1.126 H11 A1INE 29 
# 
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 
A1INE O16 S14 DOUB N N 1  
A1INE S14 O15 DOUB N N 2  
A1INE S14 O17 SING N N 3  
A1INE S14 N13 SING N N 4  
A1INE N13 P10 SING N N 5  
A1INE P10 O12 DOUB N N 6  
A1INE P10 N11 SING N N 7  
A1INE P10 N7  SING N N 8  
A1INE N7  C8  SING N N 9  
A1INE N7  C6  SING N N 10 
A1INE O9  C8  DOUB N N 11 
A1INE C8  C2  SING N N 12 
A1INE C6  C5  SING N N 13 
A1INE C4  C2  SING N N 14 
A1INE C4  C5  SING N N 15 
A1INE N1  C2  SING N N 16 
A1INE C2  H1  SING N N 17 
A1INE C4  H2  SING N N 18 
A1INE C4  H3  SING N N 19 
A1INE C5  H4  SING N N 20 
A1INE C5  H5  SING N N 21 
A1INE C6  H6  SING N N 22 
A1INE C6  H7  SING N N 23 
A1INE N13 H8  SING N N 24 
A1INE N1  H9  SING N N 25 
A1INE N1  H10 SING N N 26 
A1INE N11 H12 SING N N 27 
A1INE N11 H13 SING N N 28 
A1INE O17 H11 SING N N 29 
# 
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 
A1INE InChI            InChI                1.06  "InChI=1S/C5H13N4O5PS/c6-4-2-1-3-9(5(4)10)15(7,11)8-16(12,13)14/h4H,1-3,6H2,(H3,7,8,11)(H,12,13,14)/t4-,15-/m0/s1" 
A1INE InChIKey         InChI                1.06  AYVBXTCIPLYEBG-NMAPHRJESA-N                                                                                        
A1INE SMILES_CANONICAL CACTVS               3.385 "N[C@H]1CCCN(C1=O)[P@@](N)(=O)N[S](O)(=O)=O"                                                                       
A1INE SMILES           CACTVS               3.385 "N[CH]1CCCN(C1=O)[P](N)(=O)N[S](O)(=O)=O"                                                                          
A1INE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1C[C@@H](C(=O)N(C1)P(=O)(N)NS(=O)(=O)O)N"                                                                        
A1INE SMILES           "OpenEye OEToolkits" 2.0.7 "C1CC(C(=O)N(C1)P(=O)(N)NS(=O)(=O)O)N"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1INE 
_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        "[azanyl-[(3~{S})-3-azanyl-2-oxidanylidene-piperidin-1-yl]phosphoryl]sulfamic acid" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1INE 
_pdbx_chem_comp_synonyms.name         "[azanyl-[(3~{S})-3-azanyl-2-oxidanylidene-piperidin-1-yl]phosphoryl]sulfamic acid" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1INE "Create component"   2024-09-06 PDBE 
A1INE "Other modification" 2024-09-09 PDBE 
A1INE "Initial release"    2025-07-16 RCSB 
# 
