data_9YD
# 
_chem_comp.id                                    9YD 
_chem_comp.name                                  "2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H7 F2 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-26 
_chem_comp.pdbx_modified_date                    2018-01-12 
_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                        323.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9YD 
_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        5W8I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
9YD C2  C1  C 0 1 Y N N 45.681 22.665 48.620 -5.317 0.457  -0.000 C2  9YD 1  
9YD C3  C2  C 0 1 Y N N 44.444 23.092 49.035 -4.274 1.372  -0.002 C3  9YD 2  
9YD C4  C3  C 0 1 Y N N 43.290 22.345 48.801 -2.965 0.930  0.000  C4  9YD 3  
9YD C5  C4  C 0 1 Y N N 43.401 21.130 48.140 -2.694 -0.436 0.004  C5  9YD 4  
9YD C6  C5  C 0 1 Y N N 44.648 20.655 47.722 -3.745 -1.352 0.007  C6  9YD 5  
9YD C12 C6  C 0 1 Y N N 40.124 19.680 47.676 0.479  -2.282 0.011  C12 9YD 6  
9YD C13 C7  C 0 1 Y N N 40.894 20.790 47.947 -0.877 -2.263 0.010  C13 9YD 7  
9YD C15 C8  C 0 1 Y N N 40.601 17.368 47.285 2.239  -0.571 0.005  C15 9YD 8  
9YD O21 O1  O 0 1 N N N 36.998 15.801 46.512 3.786  3.283  -0.005 O21 9YD 9  
9YD F1  F1  F 0 1 N N N 46.734 23.482 48.874 -6.596 0.892  -0.003 F1  9YD 10 
9YD C7  C9  C 0 1 Y N N 45.799 21.423 47.965 -5.050 -0.902 -0.001 C7  9YD 11 
9YD F8  F2  F 0 1 N N N 44.373 24.257 49.672 -4.540 2.697  -0.006 F8  9YD 12 
9YD C9  C10 C 0 1 Y N N 42.192 20.331 47.926 -1.290 -0.916 0.006  C9  9YD 13 
9YD N10 N1  N 0 1 Y N N 42.228 19.016 47.699 -0.215 -0.157 0.004  N10 9YD 14 
9YD N11 N2  N 0 1 Y N N 40.936 18.639 47.554 0.911  -0.990 0.007  N11 9YD 15 
9YD O14 O2  O 0 1 N N N 38.665 19.658 47.630 1.265  -3.388 0.019  O14 9YD 16 
9YD S16 S1  S 0 1 Y N N 41.770 16.088 47.218 3.640  -1.635 0.007  S16 9YD 17 
9YD C17 C11 C 0 1 Y N N 40.463 14.992 46.827 4.691  -0.286 0.003  C17 9YD 18 
9YD C18 C12 C 0 1 Y N N 39.255 15.649 46.770 3.956  0.847  0.001  C18 9YD 19 
9YD N19 N3  N 0 1 Y N N 39.366 16.981 47.030 2.634  0.662  -0.004 N19 9YD 20 
9YD C20 C13 C 0 1 N N N 37.950 15.026 46.483 4.568  2.185  -0.002 C20 9YD 21 
9YD O22 O3  O 0 1 N N N 37.803 13.780 46.243 5.778  2.300  -0.003 O22 9YD 22 
9YD H1  H1  H 0 1 N N N 42.326 22.706 49.129 -2.154 1.643  -0.002 H1  9YD 23 
9YD H2  H2  H 0 1 N N N 44.726 19.704 47.216 -3.539 -2.412 0.006  H2  9YD 24 
9YD H3  H3  H 0 1 N N N 40.554 21.798 48.135 -1.525 -3.127 0.012  H3  9YD 25 
9YD H5  H5  H 0 1 N N N 36.196 15.324 46.334 4.233  4.140  -0.007 H5  9YD 26 
9YD H6  H6  H 0 1 N N N 46.768 21.064 47.652 -5.864 -1.612 0.001  H6  9YD 27 
9YD H7  H7  H 0 1 N N N 40.588 13.934 46.652 5.769  -0.333 0.003  H7  9YD 28 
9YD H4  H4  H 0 1 N N N 38.331 20.540 47.744 1.493  -3.716 -0.862 H4  9YD 29 
# 
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 
9YD O22 C20 DOUB N N 1  
9YD C20 O21 SING N N 2  
9YD C20 C18 SING N N 3  
9YD C18 C17 DOUB Y N 4  
9YD C18 N19 SING Y N 5  
9YD C17 S16 SING Y N 6  
9YD N19 C15 DOUB Y N 7  
9YD S16 C15 SING Y N 8  
9YD C15 N11 SING N N 9  
9YD N11 C12 SING Y N 10 
9YD N11 N10 SING Y N 11 
9YD O14 C12 SING N N 12 
9YD C12 C13 DOUB Y N 13 
9YD N10 C9  DOUB Y N 14 
9YD C6  C7  DOUB Y N 15 
9YD C6  C5  SING Y N 16 
9YD C9  C13 SING Y N 17 
9YD C9  C5  SING N N 18 
9YD C7  C2  SING Y N 19 
9YD C5  C4  DOUB Y N 20 
9YD C2  F1  SING N N 21 
9YD C2  C3  DOUB Y N 22 
9YD C4  C3  SING Y N 23 
9YD C3  F8  SING N N 24 
9YD C4  H1  SING N N 25 
9YD C6  H2  SING N N 26 
9YD C13 H3  SING N N 27 
9YD O21 H5  SING N N 28 
9YD C7  H6  SING N N 29 
9YD C17 H7  SING N N 30 
9YD O14 H4  SING N N 31 
# 
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 
9YD SMILES           ACDLabs              12.01 "c1(F)c(F)cc(cc1)c3cc(n(c2scc(n2)C(O)=O)n3)O"                                                               
9YD InChI            InChI                1.03  "InChI=1S/C13H7F2N3O3S/c14-7-2-1-6(3-8(7)15)9-4-11(19)18(17-9)13-16-10(5-22-13)12(20)21/h1-5,19H,(H,20,21)" 
9YD InChIKey         InChI                1.03  YXHFYWFEFKHGGF-UHFFFAOYSA-N                                                                                 
9YD SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1csc(n1)n2nc(cc2O)c3ccc(F)c(F)c3"                                                                   
9YD SMILES           CACTVS               3.385 "OC(=O)c1csc(n1)n2nc(cc2O)c3ccc(F)c(F)c3"                                                                   
9YD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2cc(n(n2)c3nc(cs3)C(=O)O)O)F)F"                                                                 
9YD SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(c(cc1c2cc(n(n2)c3nc(cs3)C(=O)O)O)F)F"                                                                 
# 
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 
9YD "SYSTEMATIC NAME" ACDLabs              12.01 "2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid"     
9YD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[3-[3,4-bis(fluoranyl)phenyl]-5-oxidanyl-pyrazol-1-yl]-1,3-thiazole-4-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 
9YD "Create component" 2017-06-26 RCSB 
9YD "Initial release"  2018-01-17 RCSB 
# 
