data_A1A7S
# 
_chem_comp.id                                    A1A7S 
_chem_comp.name                                  "S-{2-[(N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl)amino]ethyl} 2-hydroxybenzene-1-carbothioate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H27 N2 O9 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-17 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        478.454 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7S 
_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        2N6Z 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A7S CAA  C1  C 0 1 Y N N N N N 30.278 -8.728  -7.169  10.794 1.034  -0.599 CAA  A1A7S 1  
A1A7S CZ1  C2  C 0 1 Y N N N N N 31.314 -9.413  -6.570  10.442 0.883  0.728  CZ1  A1A7S 2  
A1A7S CZ2  C3  C 0 1 Y N N N N N 30.194 -7.355  -7.052  9.844  0.889  -1.597 CZ2  A1A7S 3  
A1A7S OZ   O1  O 0 1 N N N N N N 33.306 -9.391  -5.222  8.785  0.435  2.373  OZ   A1A7S 4  
A1A7S CJ   C4  C 0 1 N N N N N N 32.318 -3.744  -10.738 -6.049 0.008  0.017  CJ   A1A7S 5  
A1A7S CK   C5  C 0 1 N N N N N N 33.016 -2.688  -9.810  -5.902 -1.067 1.095  CK   A1A7S 6  
A1A7S CL1  C6  C 0 1 N N N N N N 33.784 -3.416  -8.707  -4.818 -0.647 2.089  CL1  A1A7S 7  
A1A7S CL2  C7  C 0 1 N N N N N N 31.902 -1.883  -9.140  -7.232 -1.237 1.831  CL2  A1A7S 8  
A1A7S CM   C8  C 0 1 N N N N N N 34.986 -2.322  -11.683 -4.272 -2.193 -0.398 CM   A1A7S 9  
A1A7S OM   O2  O 0 1 N N N N N N 34.607 -0.831  -9.827  -6.577 -2.852 -0.388 OM   A1A7S 10 
A1A7S NN   N1  N 0 1 N N N N N N 35.139 -3.633  -11.851 -3.083 -1.973 0.196  NN   A1A7S 11 
A1A7S ON   O3  O 0 1 N N N N N N 35.660 -1.521  -12.319 -4.349 -2.228 -1.608 ON   A1A7S 12 
A1A7S P    P1  P 0 1 N N N N N N 32.354 -6.210  -11.090 -6.658 2.600  -0.211 P    A1A7S 13 
A1A7S O1P  O4  O 0 1 N Y N N N N 32.834 -5.808  -12.436 -6.928 3.820  0.804  O1P  A1A7S 14 
A1A7S O2P  O5  O 0 1 N N N N N N 33.121 -7.370  -10.580 -5.459 2.894  -1.028 O2P  A1A7S 15 
A1A7S O3P  O6  O 0 1 N N N N N N 32.457 -5.065  -10.170 -6.417 1.247  0.627  O3P  A1A7S 16 
A1A7S CX   C9  C 0 1 Y N N N N N 32.196 -7.292  -5.707  8.168  0.436  0.063  CX   A1A7S 17 
A1A7S CL3  C10 C 0 1 N N R N N N 33.920 -1.721  -10.676 -5.508 -2.394 0.441  CL3  A1A7S 18 
A1A7S CO   C11 C 0 1 N N N N N N 36.084 -4.496  -11.094 -1.902 -1.674 -0.618 CO   A1A7S 19 
A1A7S CP   C12 C 0 1 N N N N N N 35.863 -5.972  -11.416 -0.692 -1.468 0.295  CP   A1A7S 20 
A1A7S CQ   C13 C 0 1 N N N N N N 36.578 -6.936  -10.483 0.523  -1.161 -0.542 CQ   A1A7S 21 
A1A7S CS   C14 C 0 1 N N N N N N 35.900 -6.667  -8.137  2.894  -0.642 -0.762 CS   A1A7S 22 
A1A7S CT   C15 C 0 1 N N N N N N 34.647 -6.932  -7.310  4.104  -0.436 0.151  CT   A1A7S 23 
A1A7S CV   C16 C 0 1 N N N N N N 33.192 -6.466  -4.920  6.771  0.118  0.415  CV   A1A7S 24 
A1A7S CY1  C17 C 0 1 Y N N N N N 32.287 -8.710  -5.825  9.132  0.584  1.070  CY1  A1A7S 25 
A1A7S CY2  C18 C 0 1 Y N N N N N 31.148 -6.642  -6.334  8.537  0.593  -1.275 CY2  A1A7S 26 
A1A7S NR   N2  N 0 1 N N N N N N 35.885 -7.336  -9.429  1.713  -0.941 0.052  NR   A1A7S 27 
A1A7S OR   O7  O 0 1 N N N N N N 37.725 -7.324  -10.716 0.430  -1.110 -1.751 OR   A1A7S 28 
A1A7S OW   O8  O 0 1 N N N N N N 32.921 -5.975  -3.793  6.453  -0.018 1.581  OW   A1A7S 29 
A1A7S SU   S1  S 0 1 N N N N N N 34.790 -6.186  -5.649  5.563  -0.067 -0.855 SU   A1A7S 30 
A1A7S HAA  H1  H 0 1 N N N N N N 29.530 -9.267  -7.731  11.814 1.272  -0.860 HAA  A1A7S 31 
A1A7S HZ1  H2  H 0 1 N N N N N N 31.382 -10.486 -6.670  11.188 0.997  1.500  HZ1  A1A7S 32 
A1A7S HZ2  H3  H 0 1 N N N N N N 29.378 -6.828  -7.524  10.128 1.010  -2.632 HZ2  A1A7S 33 
A1A7S HZ   H4  H 0 1 N N N N N N 33.870 -8.778  -4.765  8.500  1.254  2.800  HZ   A1A7S 34 
A1A7S HJ3  H5  H 0 1 N N N N N N 32.788 -3.723  -11.732 -5.102 0.129  -0.508 HJ3  A1A7S 35 
A1A7S HJ2  H6  H 0 1 N N N N N N 31.250 -3.498  -10.832 -6.821 -0.291 -0.692 HJ2  A1A7S 36 
A1A7S HL12 H7  H 0 0 N N N N N N 34.275 -2.680  -8.054  -5.141 0.246  2.623  HL12 A1A7S 37 
A1A7S HL11 H8  H 0 0 N N N N N N 33.085 -4.024  -8.114  -4.646 -1.454 2.802  HL11 A1A7S 38 
A1A7S HL13 H9  H 0 0 N N N N N N 34.545 -4.069  -9.160  -3.894 -0.435 1.552  HL13 A1A7S 39 
A1A7S HL22 H10 H 0 0 N N N N N N 32.345 -1.126  -8.476  -8.027 -1.418 1.108  HL22 A1A7S 40 
A1A7S HL21 H11 H 0 0 N N N N N N 31.295 -1.385  -9.911  -7.163 -2.083 2.515  HL21 A1A7S 41 
A1A7S HL23 H12 H 0 0 N N N N N N 31.264 -2.559  -8.551  -7.453 -0.331 2.395  HL23 A1A7S 42 
A1A7S HM   H13 H 0 1 N N N N N N 35.413 -0.552  -10.245 -6.813 -2.242 -1.100 HM   A1A7S 43 
A1A7S HN   H14 H 0 1 N N N N N N 34.571 -4.075  -12.545 -3.008 -2.013 1.162  HN   A1A7S 44 
A1A7S HL3  H17 H 0 1 N N N N N N 33.225 -1.131  -11.292 -5.305 -3.134 1.215  HL3  A1A7S 45 
A1A7S HO3  H18 H 0 1 N N N N N N 37.115 -4.221  -11.362 -1.708 -2.504 -1.297 HO3  A1A7S 46 
A1A7S HO2  H19 H 0 1 N N N N N N 35.931 -4.337  -10.016 -2.079 -0.767 -1.196 HO2  A1A7S 47 
A1A7S HP2  H20 H 0 1 N N N N N N 34.784 -6.178  -11.361 -0.885 -0.637 0.973  HP2  A1A7S 48 
A1A7S HP3  H21 H 0 1 N N N N N N 36.220 -6.157  -12.440 -0.514 -2.375 0.873  HP3  A1A7S 49 
A1A7S HS2  H22 H 0 1 N N N N N N 36.774 -7.020  -7.570  2.716  0.266  -1.340 HS2  A1A7S 50 
A1A7S HS3  H23 H 0 1 N N N N N N 35.985 -5.583  -8.305  3.087  -1.472 -1.441 HS3  A1A7S 51 
A1A7S HT2  H24 H 0 1 N N N N N N 33.777 -6.499  -7.825  3.910  0.394  0.829  HT2  A1A7S 52 
A1A7S HT3  H25 H 0 1 N N N N N N 34.508 -8.018  -7.206  4.281  -1.344 0.729  HT3  A1A7S 53 
A1A7S HY2  H26 H 0 1 N N N N N N 31.070 -5.567  -6.265  7.799  0.481  -2.056 HY2  A1A7S 54 
A1A7S HR   H27 H 0 1 N N N N N N 35.314 -8.151  -9.527  1.787  -0.981 1.018  HR   A1A7S 55 
A1A7S O4P  O4P O 0 1 N Y N N N N 30.854 -6.629  -11.208 -7.933 2.414  -1.177 O4P  A1A7S 56 
A1A7S H4   H29 H 0 1 N N N N N N 30.754 -7.532  -10.930 -8.756 2.218  -0.708 H4   A1A7S 57 
A1A7S H1   H28 H 0 1 N N N N N N 33.544 -6.380  -12.704 -7.082 4.669  0.368  H1   A1A7S 58 
# 
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 
A1A7S O1P P    SING N N 1  
A1A7S ON  CM   DOUB N N 2  
A1A7S NN  CM   SING N N 3  
A1A7S NN  CO   SING N N 4  
A1A7S CM  CL3  SING N N 5  
A1A7S CP  CO   SING N N 6  
A1A7S CP  CQ   SING N N 7  
A1A7S P   O2P  DOUB N N 8  
A1A7S P   O3P  SING N N 9  
A1A7S CJ  O3P  SING N N 10 
A1A7S CJ  CK   SING N N 11 
A1A7S OR  CQ   DOUB N N 12 
A1A7S CL3 OM   SING N N 13 
A1A7S CL3 CK   SING N N 14 
A1A7S CQ  NR   SING N N 15 
A1A7S CK  CL2  SING N N 16 
A1A7S CK  CL1  SING N N 17 
A1A7S NR  CS   SING N N 18 
A1A7S CS  CT   SING N N 19 
A1A7S CT  SU   SING N N 20 
A1A7S CAA CZ2  DOUB Y N 21 
A1A7S CAA CZ1  SING Y N 22 
A1A7S CZ2 CY2  SING Y N 23 
A1A7S CZ1 CY1  DOUB Y N 24 
A1A7S CY2 CX   DOUB Y N 25 
A1A7S CY1 CX   SING Y N 26 
A1A7S CY1 OZ   SING N N 27 
A1A7S CX  CV   SING N N 28 
A1A7S SU  CV   SING N N 29 
A1A7S CV  OW   DOUB N N 30 
A1A7S CAA HAA  SING N N 31 
A1A7S CZ1 HZ1  SING N N 32 
A1A7S CZ2 HZ2  SING N N 33 
A1A7S OZ  HZ   SING N N 34 
A1A7S CJ  HJ3  SING N N 35 
A1A7S CJ  HJ2  SING N N 36 
A1A7S CL1 HL12 SING N N 37 
A1A7S CL1 HL11 SING N N 38 
A1A7S CL1 HL13 SING N N 39 
A1A7S CL2 HL22 SING N N 40 
A1A7S CL2 HL21 SING N N 41 
A1A7S CL2 HL23 SING N N 42 
A1A7S OM  HM   SING N N 43 
A1A7S NN  HN   SING N N 44 
A1A7S CL3 HL3  SING N N 45 
A1A7S CO  HO3  SING N N 46 
A1A7S CO  HO2  SING N N 47 
A1A7S CP  HP2  SING N N 48 
A1A7S CP  HP3  SING N N 49 
A1A7S CS  HS2  SING N N 50 
A1A7S CS  HS3  SING N N 51 
A1A7S CT  HT2  SING N N 52 
A1A7S CT  HT3  SING N N 53 
A1A7S CY2 HY2  SING N N 54 
A1A7S NR  HR   SING N N 55 
A1A7S P   O4P  SING N N 56 
A1A7S O4P H4   SING N N 57 
A1A7S O1P H1   SING N N 58 
# 
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 
A1A7S SMILES           ACDLabs              14.52   "Oc1ccccc1C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O"                                                                                                                                
A1A7S InChI            InChI                1.06    "InChI=1S/C18H27N2O9PS/c1-18(2,11-29-30(26,27)28)15(23)16(24)20-8-7-14(22)19-9-10-31-17(25)12-5-3-4-6-13(12)21/h3-6,15,21,23H,7-11H2,1-2H3,(H,19,22)(H,20,24)(H2,26,27,28)/t15-/m0/s1" 
A1A7S InChIKey         InChI                1.06    YRBIVPNDRWEBFM-HNNXBMFYSA-N                                                                                                                                                            
A1A7S SMILES_CANONICAL CACTVS               3.385   "CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O"                                                                                                                         
A1A7S SMILES           CACTVS               3.385   "CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O"                                                                                                                           
A1A7S SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O"                                                                                                                            
A1A7S SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O"                                                                                                                                
# 
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 
A1A7S "SYSTEMATIC NAME" ACDLabs              14.52   "S-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] 2-hydroxybenzene-1-carbothioate"       
A1A7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 2-oxidanylbenzenecarbothioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A7S "Create component" 2024-09-17 RCSB 
A1A7S "Initial release"  2024-09-25 RCSB 
A1A7S "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1A7S 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_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               P 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
