data_A1H16
# 
_chem_comp.id                                    A1H16 
_chem_comp.name                                  "[6-methyl-5-oxidanylidene-4-[(4-oxidanylidene-2-sulfanylidene-1,3-thiazol-5-yl)methyl]-4~{H}-pyridin-3-yl]methyl dihydrogen phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H11 N2 O6 P S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-12 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        362.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H16 
_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        8ROS 
_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 
A1H16 N1  N1  N 0 1 Y N N N N N 0.148  33.114 8.105  1.137  -3.266 0.476  N1  A1H16 1  
A1H16 C4  C1  C 0 1 Y N N N N N -2.491 34.055 7.624  -0.054 -1.071 -0.657 C4  A1H16 2  
A1H16 C5  C2  C 0 1 N N N N N N -3.795 34.482 7.295  -0.691 0.105  -1.264 C5  A1H16 3  
A1H16 C6  C3  C 0 1 Y N N N N N -1.572 33.853 6.550  1.265  -1.015 -0.183 C6  A1H16 4  
A1H16 C7  C4  C 0 1 N N N N N N -0.203 32.949 10.372 -0.832 -4.683 0.187  C7  A1H16 5  
A1H16 C8  C5  C 0 1 N N N N N N -4.816 35.017 8.014  -1.845 0.594  -0.746 C8  A1H16 6  
A1H16 C10 C6  C 0 1 N N N N N N -6.578 35.817 9.494  -4.007 1.246  0.557  C10 A1H16 7  
A1H16 O6  O1  O 0 1 N N N N N N -6.095 35.589 6.132  -2.420 2.272  -2.303 O6  A1H16 8  
A1H16 C11 C7  C 0 1 N N N N N N -5.951 35.510 7.406  -2.690 1.673  -1.279 C11 A1H16 9  
A1H16 N2  N2  N 0 1 N N N N N N -6.887 35.985 8.208  -3.767 1.943  -0.560 N2  A1H16 10 
A1H16 S2  S1  S 0 1 N N N N N N -7.636 36.308 10.726 -5.339 1.443  1.615  S2  A1H16 11 
A1H16 S1  S2  S 0 1 N N N N N N -5.085 35.084 9.792  -2.688 0.075  0.727  S1  A1H16 12 
A1H16 C3  C8  C 0 1 Y N N N N N -2.039 33.737 8.935  -0.749 -2.289 -0.534 C3  A1H16 13 
A1H16 O5  O2  O 0 1 N N N N N N -2.774 33.877 9.914  -2.028 -2.403 -0.975 O5  A1H16 14 
A1H16 C2  C9  C 0 1 Y N N N N N -0.730 33.303 9.109  -0.104 -3.371 0.046  C2  A1H16 15 
A1H16 C1  C10 C 0 1 Y N N N N N -0.259 33.420 6.759  1.823  -2.143 0.379  C1  A1H16 16 
A1H16 C9  C11 C 0 1 N N N N N N -2.005 34.069 5.120  2.061  0.261  -0.288 C9  A1H16 17 
A1H16 O1  O3  O 0 1 N N N N N N -2.398 35.357 4.727  3.364  0.056  0.262  O1  A1H16 18 
A1H16 P1  P1  P 0 1 N N N N N N -1.438 36.547 4.321  4.485  1.211  0.316  P1  A1H16 19 
A1H16 O3  O4  O 0 1 N N N N N N -0.821 37.074 5.610  4.911  1.616  -1.182 O3  A1H16 20 
A1H16 O4  O5  O 0 1 N N N N N N -0.445 36.019 3.318  3.937  2.397  1.011  O4  A1H16 21 
A1H16 O2  O6  O 0 1 N N N N N N -2.428 37.585 3.832  5.775  0.669  1.113  O2  A1H16 22 
A1H16 H2  H2  H 0 1 N N N N N N -4.032 34.357 6.249  -0.241 0.580  -2.123 H2  A1H16 23 
A1H16 H4  H4  H 0 1 N N N N N N 0.830  32.590 10.251 -1.352 -4.709 1.145  H4  A1H16 24 
A1H16 H5  H5  H 0 1 N N N N N N -0.210 33.829 11.032 -1.556 -4.786 -0.622 H5  A1H16 25 
A1H16 H6  H6  H 0 1 N N N N N N -0.818 32.153 10.816 -0.116 -5.503 0.140  H6  A1H16 26 
A1H16 H7  H7  H 0 1 N N N N N N -7.729 36.420 7.888  -4.379 2.641  -0.841 H7  A1H16 27 
A1H16 H8  H8  H 0 1 N N N N N N 0.430  33.318 5.934  2.838  -2.107 0.746  H8  A1H16 28 
A1H16 H9  H9  H 0 1 N N N N N N -2.857 33.399 4.934  2.150  0.549  -1.335 H9  A1H16 29 
A1H16 H10 H10 H 0 1 N N N N N N -1.161 33.777 4.478  1.554  1.052  0.265  H10 A1H16 30 
A1H16 H11 H11 H 0 1 N N N N N N 0.124  36.981 5.571  5.279  0.885  -1.698 H11 A1H16 31 
A1H16 H12 H12 H 0 1 N N N N N N -2.272 37.764 2.912  6.492  1.314  1.185  H12 A1H16 32 
A1H16 H1  H1  H 0 1 N N N N N N -2.308 33.618 10.700 -2.103 -2.721 -1.885 H1  A1H16 33 
# 
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 
A1H16 O4  P1  DOUB N N 1  
A1H16 O2  P1  SING N N 2  
A1H16 P1  O1  SING N N 3  
A1H16 P1  O3  SING N N 4  
A1H16 O1  C9  SING N N 5  
A1H16 C9  C6  SING N N 6  
A1H16 O6  C11 DOUB N N 7  
A1H16 C6  C1  DOUB Y N 8  
A1H16 C6  C4  SING Y N 9  
A1H16 C1  N1  SING Y N 10 
A1H16 C5  C4  SING N N 11 
A1H16 C5  C8  DOUB N Z 12 
A1H16 C11 C8  SING N N 13 
A1H16 C11 N2  SING N N 14 
A1H16 C4  C3  DOUB Y N 15 
A1H16 C8  S1  SING N N 16 
A1H16 N1  C2  DOUB Y N 17 
A1H16 N2  C10 SING N N 18 
A1H16 C3  C2  SING Y N 19 
A1H16 C3  O5  SING N N 20 
A1H16 C2  C7  SING N N 21 
A1H16 C10 S1  SING N N 22 
A1H16 C10 S2  DOUB N N 23 
A1H16 C5  H2  SING N N 24 
A1H16 C7  H4  SING N N 25 
A1H16 C7  H5  SING N N 26 
A1H16 C7  H6  SING N N 27 
A1H16 N2  H7  SING N N 28 
A1H16 C1  H8  SING N N 29 
A1H16 C9  H9  SING N N 30 
A1H16 C9  H10 SING N N 31 
A1H16 O3  H11 SING N N 32 
A1H16 O2  H12 SING N N 33 
A1H16 O5  H1  SING N N 34 
# 
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 
A1H16 InChI            InChI                1.06  "InChI=1S/C11H11N2O6PS2/c1-5-9(14)7(2-8-10(15)13-11(21)22-8)6(3-12-5)4-19-20(16,17)18/h2-3,14H,4H2,1H3,(H,13,15,21)(H2,16,17,18)/b8-2-" 
A1H16 InChIKey         InChI                1.06  WJDPAGLWZIPYMX-WAPJZHGLSA-N                                                                                                             
A1H16 SMILES_CANONICAL CACTVS               3.385 "Cc1ncc(CO[P](O)(O)=O)c(\C=C\2SC(=S)NC\2=O)c1O"                                                                                         
A1H16 SMILES           CACTVS               3.385 "Cc1ncc(CO[P](O)(O)=O)c(C=C2SC(=S)NC2=O)c1O"                                                                                            
A1H16 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=C\2/C(=O)NC(=S)S2)O"                                                                                       
A1H16 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c(c(cn1)COP(=O)(O)O)C=C2C(=O)NC(=S)S2)O"                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1H16 
_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        "[6-methyl-5-oxidanyl-4-[(~{Z})-(4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridin-3-yl]methyl dihydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H16 "Create component" 2024-01-12 PDBE 
A1H16 "Modify formula"   2024-01-23 PDBE 
A1H16 "Initial release"  2025-01-29 RCSB 
# 
