data_JPT
# 
_chem_comp.id                                    JPT 
_chem_comp.name                                  "6-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2019-03-15 
_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                        238.260 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JPT 
_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        6R1V 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
JPT C7  C1  C 0 1 N N N N N N -2.722 8.070 26.540 -0.770 -0.239 -1.559 C7  JPT 1  
JPT C8  C2  C 0 1 Y N N N N N -2.021 6.715 26.398 -1.960 0.005  -0.667 C8  JPT 2  
JPT C11 C3  C 0 1 Y N N N N N -2.178 5.738 27.313 -2.397 1.231  -0.374 C11 JPT 3  
JPT S2  S1  S 0 1 Y N N N N N -1.266 4.457 26.779 -3.795 1.121  0.687  S2  JPT 4  
JPT C12 C4  C 0 1 Y N N N N N -0.675 5.156 25.387 -3.705 -0.635 0.672  C12 JPT 5  
JPT C13 C5  C 0 1 Y N N N N N -1.190 6.414 25.320 -2.686 -1.025 -0.095 C13 JPT 6  
JPT C6  C6  C 0 1 N N N N N N -5.421 7.332 22.749 2.888  2.185  0.649  C6  JPT 7  
JPT O3  O1  O 0 1 N N N N N N -5.116 8.415 21.867 3.365  2.784  -0.557 O3  JPT 8  
JPT C5  C7  C 0 1 N N N N N N -5.144 8.263 26.696 0.958  -1.480 -0.301 C5  JPT 9  
JPT C4  C8  C 0 1 N N N N N N -3.988 8.001 25.972 0.483  -0.287 -0.723 C4  JPT 10 
JPT O4  O2  O 0 1 N N N N N N -5.072 8.329 28.053 0.314  -2.634 -0.625 O4  JPT 11 
JPT C1  C9  C 0 1 N N N N N N -6.344 8.502 26.090 2.145  -1.509 0.482  C1  JPT 12 
JPT O2  O3  O 0 1 N N N N N N -7.315 8.929 26.718 2.610  -2.566 0.878  O2  JPT 13 
JPT C2  C10 C 0 1 N N N N N N -6.429 8.261 24.742 2.774  -0.276 0.788  C2  JPT 14 
JPT C3  C11 C 0 1 N N N N N N -5.319 7.757 24.069 2.228  0.869  0.330  C3  JPT 15 
JPT O1  O4  O 0 1 N N N N N N -4.065 7.623 24.643 1.112  0.853  -0.409 O1  JPT 16 
JPT H7  H1  H 0 1 N N N N N N -2.132 8.843 26.026 -0.896 -1.188 -2.080 H7  JPT 17 
JPT H1  H2  H 0 1 N N N N N N -2.812 8.326 27.606 -0.690 0.567  -2.288 H1  JPT 18 
JPT H11 H3  H 0 1 N N N N N N -2.776 5.780 28.211 -1.958 2.151  -0.733 H11 JPT 19 
JPT H12 H4  H 0 1 N N N N N N -0.008 4.697 24.672 -4.376 -1.298 1.199  H12 JPT 20 
JPT H13 H5  H 0 1 N N N N N N -0.978 7.105 24.518 -2.440 -2.065 -0.250 H13 JPT 21 
JPT H62 H6  H 0 1 N N N N N N -6.446 6.981 22.556 3.724  2.017  1.327  H62 JPT 22 
JPT H61 H7  H 0 1 N N N N N N -4.713 6.508 22.575 2.164  2.849  1.123  H61 JPT 23 
JPT H3  H8  H 0 1 N N N N N N -5.187 8.120 20.967 3.802  3.636  -0.427 H3  JPT 24 
JPT H4  H11 H 0 1 N N N N N N -5.910 8.608 28.402 0.735  -3.431 -0.274 H4  JPT 25 
JPT H2  H12 H 0 1 N N N N N N -7.347 8.460 24.209 3.677  -0.254 1.380  H2  JPT 26 
# 
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 
JPT O3  C6  SING N N 1  
JPT C6  C3  SING N N 2  
JPT C3  O1  SING N N 3  
JPT C3  C2  DOUB N N 4  
JPT O1  C4  SING N N 5  
JPT C2  C1  SING N N 6  
JPT C13 C12 DOUB Y N 7  
JPT C13 C8  SING Y N 8  
JPT C12 S2  SING Y N 9  
JPT C4  C7  SING N N 10 
JPT C4  C5  DOUB N N 11 
JPT C1  C5  SING N N 12 
JPT C1  O2  DOUB N N 13 
JPT C8  C7  SING N N 14 
JPT C8  C11 DOUB Y N 15 
JPT C5  O4  SING N N 16 
JPT S2  C11 SING Y N 17 
JPT C7  H7  SING N N 18 
JPT C7  H1  SING N N 19 
JPT C11 H11 SING N N 20 
JPT C12 H12 SING N N 21 
JPT C13 H13 SING N N 22 
JPT C6  H62 SING N N 23 
JPT C6  H61 SING N N 24 
JPT O3  H3  SING N N 25 
JPT O4  H4  SING N N 26 
JPT C2  H2  SING N N 27 
# 
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 
JPT InChI            InChI                1.03  "InChI=1S/C11H10O4S/c12-5-8-4-9(13)11(14)10(15-8)3-7-1-2-16-6-7/h1-2,4,6,12,14H,3,5H2" 
JPT InChIKey         InChI                1.03  ULVBQNJLQXBOPK-UHFFFAOYSA-N                                                            
JPT SMILES_CANONICAL CACTVS               3.385 "OCC1=CC(=O)C(=C(Cc2cscc2)O1)O"                                                        
JPT SMILES           CACTVS               3.385 "OCC1=CC(=O)C(=C(Cc2cscc2)O1)O"                                                        
JPT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cscc1CC2=C(C(=O)C=C(O2)CO)O"                                                        
JPT SMILES           "OpenEye OEToolkits" 2.0.7 "c1cscc1CC2=C(C(=O)C=C(O2)CO)O"                                                        
# 
_pdbx_chem_comp_identifier.comp_id           JPT 
_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-(hydroxymethyl)-3-oxidanyl-2-(thiophen-3-ylmethyl)pyran-4-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JPT "Create component"   2019-03-15 RCSB 
JPT "Other modification" 2019-03-22 EBI  
JPT "Initial release"    2020-01-22 RCSB 
JPT "Modify PCM"         2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            JPT 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_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               C7 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
