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 #