data_C95
# 
_chem_comp.id                                    C95 
_chem_comp.name                                  "4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]FURAN-2-YL}BENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H10 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-27 
_chem_comp.pdbx_modified_date                    2011-06-04 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        314.316 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C95 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
C95 O4   O4   O 0 1 N N N 68.217 63.537 18.402 5.703  2.362  -0.007 O4   C95 1  
C95 O3   O3   O 0 1 N N N 69.554 64.586 19.746 6.814  0.439  -0.002 O3   C95 2  
C95 C16  C16  C 0 1 Y N N 70.235 62.398 18.963 4.369  0.448  0.003  C16  C95 3  
C95 C15  C15  C 0 1 Y N N 71.460 62.423 19.656 3.178  1.184  0.003  C15  C95 4  
C95 C14  C14  C 0 1 Y N N 72.345 61.330 19.557 1.976  0.536  0.002  C14  C95 5  
C95 C13  C13  C 0 1 Y N N 71.976 60.214 18.803 1.934  -0.862 0.002  C13  C95 6  
C95 C18  C18  C 0 1 Y N N 70.753 60.204 18.124 3.125  -1.597 0.002  C18  C95 7  
C95 C17  C17  C 0 1 Y N N 69.899 61.288 18.197 4.327  -0.950 0.003  C17  C95 8  
C95 C4   C4   C 0 1 Y N N 72.885 59.033 18.666 0.637  -1.561 0.002  C4   C95 9  
C95 O2   O2   O 0 1 Y N N 72.547 57.865 18.071 -0.574 -0.971 0.002  O2   C95 10 
C95 C3   C3   C 0 1 Y N N 74.176 58.946 19.032 0.458  -2.926 -0.004 C3   C95 11 
C95 C2   C2   C 0 1 Y N N 74.626 57.708 18.675 -0.919 -3.158 -0.002 C2   C95 12 
C95 C1   C1   C 0 1 Y N N 73.608 57.046 18.087 -1.534 -1.918 0.002  C1   C95 13 
C95 C6   C6   C 0 1 N N N 73.635 55.671 17.513 -2.927 -1.685 0.002  C6   C95 14 
C95 C7   C7   C 0 1 N N N 72.575 55.238 16.847 -3.405 -0.408 0.002  C7   C95 15 
C95 S1   S1   S 0 1 N N N 71.078 55.988 16.892 -2.470 1.100  0.002  S1   C95 16 
C95 C9   C9   C 0 1 N N N 70.409 54.863 15.841 -3.893 2.155  0.002  C9   C95 17 
C95 N3   N3   N 0 1 N N N 69.132 54.891 15.437 -3.896 3.460  0.000  N3   C95 18 
C95 N2   N2   N 0 1 N N N 71.313 53.932 15.439 -4.990 1.335  0.002  N2   C95 19 
C95 C19  C19  C 0 1 N N N 69.276 63.569 19.036 5.667  1.147  -0.002 C19  C95 20 
C95 C8   C8   C 0 1 N N N 72.552 54.119 15.980 -4.803 0.026  -0.003 C8   C95 21 
C95 O1   O1   O 0 1 N N N 73.526 53.399 15.729 -5.729 -0.765 -0.009 O1   C95 22 
C95 H3   H3   H 0 1 N N N 68.851 65.221 19.679 7.640  0.942  -0.006 H3   C95 23 
C95 H15  H15  H 0 1 N N N 71.721 63.278 20.262 3.211  2.263  0.004  H15  C95 24 
C95 H17  H17  H 0 1 N N N 68.965 61.273 17.655 5.246  -1.517 0.003  H17  C95 25 
C95 H14  H14  H 0 1 N N N 73.300 61.356 20.060 1.057  1.104  0.003  H14  C95 26 
C95 H18  H18  H 0 1 N N N 70.474 59.341 17.537 3.093  -2.677 0.003  H18  C95 27 
C95 HA   HA   H 0 1 N N N 74.753 59.717 19.521 1.236  -3.676 -0.009 HA   C95 28 
C95 H2   H2   H 0 1 N N N 75.623 57.325 18.835 -1.411 -4.120 -0.005 H2   C95 29 
C95 H6   H6   H 0 1 N N N 74.502 55.040 17.638 -3.614 -2.518 0.002  H6   C95 30 
C95 H3N1 1H3N H 0 0 N N N 71.093 53.186 14.811 -5.886 1.706  0.002  H3N1 C95 31 
C95 H3N2 2H3N H 0 0 N N N 69.000 54.114 14.821 -4.737 3.943  0.000  H3N2 C95 32 
# 
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 
C95 C16 C15  SING Y N 1  
C95 C15 C14  DOUB Y N 2  
C95 C14 C13  SING Y N 3  
C95 C13 C18  DOUB Y N 4  
C95 C16 C17  DOUB Y N 5  
C95 C18 C17  SING Y N 6  
C95 C13 C4   SING Y N 7  
C95 C4  O2   SING Y N 8  
C95 C4  C3   DOUB Y N 9  
C95 C3  C2   SING Y N 10 
C95 O2  C1   SING Y N 11 
C95 C2  C1   DOUB Y N 12 
C95 C1  C6   SING N N 13 
C95 C6  C7   DOUB N N 14 
C95 C7  S1   SING N N 15 
C95 S1  C9   SING N N 16 
C95 C9  N3   DOUB N N 17 
C95 C9  N2   SING N N 18 
C95 O4  C19  DOUB N N 19 
C95 O3  C19  SING N N 20 
C95 C16 C19  SING N N 21 
C95 C7  C8   SING N N 22 
C95 N2  C8   SING N N 23 
C95 C8  O1   DOUB N Z 24 
C95 O3  H3   SING N N 25 
C95 C15 H15  SING N N 26 
C95 C17 H17  SING N N 27 
C95 C14 H14  SING N N 28 
C95 C18 H18  SING N N 29 
C95 C3  HA   SING N N 30 
C95 C2  H2   SING N N 31 
C95 C6  H6   SING N N 32 
C95 N2  H3N1 SING N N 33 
C95 N3  H3N2 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 
C95 SMILES           ACDLabs              10.04 "O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(C(=O)O)cc2)cc3"                                                                           
C95 SMILES_CANONICAL CACTVS               3.341 "OC(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O"                                                                                 
C95 SMILES           CACTVS               3.341 "OC(=O)c1ccc(cc1)c2oc(cc2)C=C3SC(=N)NC3=O"                                                                                   
C95 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3ccc(cc3)C(=O)O)/S1"                                                                        
C95 SMILES           "OpenEye OEToolkits" 1.5.0 "[H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)C(=O)O)S1"                                                                              
C95 InChI            InChI                1.03  "InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-" 
C95 InChIKey         InChI                1.03  JLRKRQCTYQGDKJ-GHXNOFRVSA-N                                                                                                  
# 
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 
C95 "SYSTEMATIC NAME" ACDLabs              10.04 "4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid" 
C95 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic 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 
C95 "Create component"     2007-04-27 RCSB 
C95 "Modify aromatic_flag" 2011-06-04 RCSB 
C95 "Modify descriptor"    2011-06-04 RCSB 
# 
