data_A1ITS
# 
_chem_comp.id                                    A1ITS 
_chem_comp.name                                  S-dimethylarsinoyl-serine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H13 As N O4" 
_chem_comp.mon_nstd_parent_comp_id               SER 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-08 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        226.083 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ITS 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9H4U 
_chem_comp.pdbx_subcomponent_list                "SER CAC" 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1ITS N   N1  N  0 1 N N N Y Y N 28.359 12.422 24.734 -2.399 1.901  0.253  N   SER 1  
A1ITS CA  C1  C  0 1 N N S N Y N 28.868 12.872 23.429 -2.243 0.601  -0.413 CA  SER 2  
A1ITS C   C2  C  0 1 N N N N Y Y 27.790 12.827 22.345 -3.416 -0.282 -0.072 C   SER 3  
A1ITS O   O1  O  0 1 N N N N Y Y 27.882 13.561 21.372 -4.092 -0.041 0.900  O   SER 4  
A1ITS CB  C3  C  0 1 N N N N N N 30.124 12.034 22.976 -0.950 -0.064 0.064  CB  SER 5  
A1ITS OG  O2  O  0 1 N N N N N N 30.771 11.580 24.204 0.170  0.715  -0.361 OG  SER 6  
A1ITS OXT O4  O  0 1 N Y N N Y Y 26.873 11.863 22.412 -3.711 -1.336 -0.850 OXT SER 7  
A1ITS AS  AS1 AS 0 0 N N N N N N 31.433 9.787  24.289 1.798  0.024  0.148  AS  CAC 8  
A1ITS O1  O3  O  0 1 N N N N N N 31.918 9.586  25.704 1.866  -0.808 -1.197 O1  CAC 9  
A1ITS C1  C5  C  0 1 N N N N N N 32.666 9.752  23.257 1.878  -1.665 1.197  C1  CAC 10 
A1ITS C2  C4  C  0 1 N N N N N N 30.178 8.812  23.874 3.478  0.967  -0.349 C2  CAC 11 
A1ITS H   H2  H  0 1 N N N Y Y N 27.605 13.014 25.020 -2.442 1.792  1.255  H   SER 12 
A1ITS H2  H1  H  0 1 N Y N Y Y N 29.093 12.467 25.412 -1.658 2.533  -0.011 H2  SER 13 
A1ITS HA  H4  H  0 1 N N N N Y N 29.196 13.917 23.528 -2.200 0.748  -1.492 HA  SER 14 
A1ITS HB2 H7  H  0 1 N N N N N N 30.812 12.663 22.392 -0.955 -0.130 1.152  HB2 SER 15 
A1ITS HB3 H6  H  0 1 N N N N N N 29.809 11.172 22.369 -0.878 -1.065 -0.361 HB3 SER 16 
A1ITS HXT H3  H  0 1 N Y N N Y Y 26.352 11.865 21.617 -4.473 -1.872 -0.591 HXT SER 17 
A1ITS H11 H13 H  0 1 N N N N N N 32.307 10.006 22.249 2.803  -2.193 0.965  H11 CAC 18 
A1ITS H12 H14 H  0 1 N N N N N N 33.427 10.482 23.570 1.848  -1.434 2.262  H12 CAC 19 
A1ITS H13 H12 H  0 1 N N N N N N 33.107 8.744  23.246 1.026  -2.294 0.938  H13 CAC 20 
A1ITS H21 H9  H  0 1 N N N N N N 30.503 7.762  23.906 3.549  1.035  -1.435 H21 CAC 21 
A1ITS H22 H10 H  0 1 N N N N N N 29.349 8.961  24.581 3.473  1.970  0.078  H22 CAC 22 
A1ITS H23 H11 H  0 1 N N N N N N 29.841 9.061  22.857 4.334  0.413  0.037  H23 CAC 23 
A1ITS H1  H13 H  0 1 N N N N N N ?      ?      ?      1.730  0.860  1.500  H2  CAC 24 
# 
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 
A1ITS N   CA  SING N N 1  
A1ITS CA  C   SING N N 2  
A1ITS CA  CB  SING N N 3  
A1ITS C   O   DOUB N N 4  
A1ITS CB  OG  SING N N 5  
A1ITS OG  AS  SING N N 6  
A1ITS AS  O1  DOUB N N 7  
A1ITS AS  C2  SING N N 8  
A1ITS AS  C1  SING N N 9  
A1ITS N   H2  SING N N 10 
A1ITS N   H   SING N N 11 
A1ITS CA  HA  SING N N 12 
A1ITS CB  HB3 SING N N 13 
A1ITS CB  HB2 SING N N 14 
A1ITS C2  H21 SING N N 15 
A1ITS C2  H22 SING N N 16 
A1ITS C2  H23 SING N N 17 
A1ITS C1  H13 SING N N 18 
A1ITS C1  H11 SING N N 19 
A1ITS C1  H12 SING N N 20 
A1ITS C   OXT SING N N 21 
A1ITS AS  H1  SING N N 22 
A1ITS OXT HXT SING N N 23 
# 
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 
A1ITS InChI            InChI                1.06  "InChI=1S/C5H13AsNO4/c1-6(2,10)11-3-4(7)5(8)9/h4,6H,3,7H2,1-2H3,(H,8,9)/t4-/m0/s1" 
A1ITS InChIKey         InChI                1.06  RHSGPVBAOTUISV-BYPYZUCNSA-N                                                        
A1ITS SMILES_CANONICAL CACTVS               3.385 "C[AsH](C)(=O)OC[C@H](N)C(O)=O"                                                    
A1ITS SMILES           CACTVS               3.385 "C[AsH](C)(=O)OC[CH](N)C(O)=O"                                                     
A1ITS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[AsH](=O)(C)OC[C@@H](C(=O)O)N"                                                   
A1ITS SMILES           "OpenEye OEToolkits" 2.0.7 "C[AsH](=O)(C)OCC(C(=O)O)N"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1ITS 
_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        "[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propoxy]-dimethyl-oxidanylidene-$l^{6}-arsane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ITS "Create component" 2024-11-08 PDBE 
A1ITS "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ITS 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
