data_P9X
# 
_chem_comp.id                                    P9X 
_chem_comp.name                                  "(5~{S})-5-methyl-4-oxidanylidene-5-phenyl-furan-2-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Acifran 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-05 
_chem_comp.pdbx_modified_date                    2023-08-25 
_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                        218.205 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P9X 
_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        8IHI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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.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 
P9X C1  C1  C 0 1 N N S 147.656 130.715 104.280 -0.204 0.512  -0.782 C1  P9X 1  
P9X C2  C2  C 0 1 N N N 146.986 129.349 104.502 0.294  1.625  0.119  C2  P9X 2  
P9X C4  C3  C 0 1 N N N 146.447 130.741 106.207 1.841  -0.016 0.023  C4  P9X 3  
P9X C5  C4  C 0 1 N N N 145.955 131.442 107.403 3.094  -0.768 0.273  C5  P9X 4  
P9X C6  C5  C 0 1 Y N N 149.173 130.561 104.316 -1.476 -0.080 -0.233 C6  P9X 5  
P9X C9  C6  C 0 1 Y N N 151.949 130.318 104.380 -3.811 -1.165 0.774  C9  P9X 6  
P9X O3  O1  O 0 1 N N N 146.616 132.527 107.709 3.268  -1.850 -0.248 O3  P9X 7  
P9X C10 C7  C 0 1 Y N N 151.252 130.612 105.532 -2.944 -1.952 0.038  C10 P9X 8  
P9X C   C8  C 0 1 N N N 147.148 131.402 103.018 -0.429 1.036  -2.202 C   P9X 9  
P9X O   O2  O 0 1 N N N 147.058 128.386 103.755 -0.275 2.659  0.400  O   P9X 10 
P9X C11 C9  C 0 1 Y N N 149.873 130.732 105.503 -1.777 -1.409 -0.465 C11 P9X 11 
P9X C3  C10 C 0 1 N N N 146.259 129.476 105.745 1.570  1.190  0.561  C3  P9X 12 
P9X C7  C11 C 0 1 Y N N 149.886 130.262 103.161 -2.339 0.705  0.508  C7  P9X 13 
P9X C8  C12 C 0 1 Y N N 151.265 130.142 103.196 -3.507 0.162  1.012  C8  P9X 14 
P9X O1  O3  O 0 1 N N N 147.231 131.526 105.420 0.848  -0.463 -0.768 O1  P9X 15 
P9X O2  O4  O 0 1 N N N 144.993 131.030 108.032 4.040  -0.249 1.080  O2  P9X 16 
P9X H1  H1  H 0 1 N N N 153.025 130.226 104.405 -4.723 -1.589 1.168  H1  P9X 17 
P9X H2  H2  H 0 1 N N N 151.784 130.749 106.462 -3.179 -2.990 -0.143 H2  P9X 18 
P9X H3  H3  H 0 1 N N N 146.051 131.480 103.058 -1.201 1.805  -2.187 H3  P9X 19 
P9X H4  H4  H 0 1 N N N 147.584 132.409 102.948 0.499  1.460  -2.585 H4  P9X 20 
P9X H5  H5  H 0 1 N N N 147.442 130.813 102.137 -0.747 0.215  -2.846 H5  P9X 21 
P9X H6  H6  H 0 1 N N N 149.337 130.961 106.412 -1.100 -2.023 -1.041 H6  P9X 22 
P9X H7  H7  H 0 1 N N N 145.672 128.705 106.221 2.222  1.739  1.225  H7  P9X 23 
P9X H8  H8  H 0 1 N N N 149.360 130.122 102.228 -2.102 1.742  0.694  H8  P9X 24 
P9X H9  H9  H 0 1 N N N 151.807 129.909 102.291 -4.181 0.775  1.591  H9  P9X 25 
P9X H10 H10 H 0 1 N N N 144.815 131.616 108.758 4.840  -0.776 1.214  H10 P9X 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 
P9X C   C1  SING N N 1  
P9X C7  C8  DOUB Y N 2  
P9X C7  C6  SING Y N 3  
P9X C8  C9  SING Y N 4  
P9X O   C2  DOUB N N 5  
P9X C1  C6  SING N N 6  
P9X C1  C2  SING N N 7  
P9X C1  O1  SING N N 8  
P9X C6  C11 DOUB Y N 9  
P9X C9  C10 DOUB Y N 10 
P9X C2  C3  SING N N 11 
P9X O1  C4  SING N N 12 
P9X C11 C10 SING Y N 13 
P9X C3  C4  DOUB N N 14 
P9X C4  C5  SING N N 15 
P9X C5  O3  DOUB N N 16 
P9X C5  O2  SING N N 17 
P9X C9  H1  SING N N 18 
P9X C10 H2  SING N N 19 
P9X C   H3  SING N N 20 
P9X C   H4  SING N N 21 
P9X C   H5  SING N N 22 
P9X C11 H6  SING N N 23 
P9X C3  H7  SING N N 24 
P9X C7  H8  SING N N 25 
P9X C8  H9  SING N N 26 
P9X O2  H10 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 
P9X InChI            InChI                1.06  "InChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)/t12-/m0/s1" 
P9X InChIKey         InChI                1.06  DFDGRKNOFOJBAJ-LBPRGKRZSA-N                                                                     
P9X SMILES_CANONICAL CACTVS               3.385 "C[C@]1(OC(=CC1=O)C(O)=O)c2ccccc2"                                                              
P9X SMILES           CACTVS               3.385 "C[C]1(OC(=CC1=O)C(O)=O)c2ccccc2"                                                               
P9X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]1(C(=O)C=C(O1)C(=O)O)c2ccccc2"                                                           
P9X SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(C(=O)C=C(O1)C(=O)O)c2ccccc2"                                                               
# 
_pdbx_chem_comp_identifier.comp_id           P9X 
_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        "(5~{S})-5-methyl-4-oxidanylidene-5-phenyl-furan-2-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
P9X "Create component" 2023-03-05 PDBJ 
P9X "Initial release"  2023-08-30 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      P9X 
_pdbx_chem_comp_synonyms.name         Acifran 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
