data_C75 # _chem_comp.id C75 _chem_comp.name "4-{5-[(Z)-(2-IMINO-4-OXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-FURYL}-N-METHYLBENZENESULFONAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N3 O4 S2" _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 363.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C75 _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 C75 O4 O4 O 0 1 N N N 39.390 22.036 -6.648 -4.927 -2.131 -0.877 O4 C75 1 C75 S2 S2 S 0 1 N N N 40.385 21.128 -6.148 -5.113 -0.831 -0.334 S2 C75 2 C75 O3 O3 O 0 1 N N N 40.856 20.294 -7.218 -5.982 0.135 -0.910 O3 C75 3 C75 N6 N6 N 0 1 N N N 41.612 21.958 -5.539 -5.622 -1.045 1.228 N6 C75 4 C75 C61 C61 C 0 1 N N N 41.471 23.255 -4.952 -5.874 0.119 2.082 C61 C75 5 C75 C16 C16 C 0 1 Y N N 39.662 20.128 -4.895 -3.517 -0.087 -0.266 C16 C75 6 C75 C15 C15 C 0 1 Y N N 39.344 18.783 -5.054 -2.387 -0.885 -0.223 C15 C75 7 C75 C14 C14 C 0 1 Y N N 38.753 18.084 -4.005 -1.135 -0.310 -0.169 C14 C75 8 C75 C13 C13 C 0 1 Y N N 38.468 18.751 -2.815 -1.009 1.082 -0.158 C13 C75 9 C75 C18 C18 C 0 1 Y N N 38.778 20.099 -2.677 -2.154 1.880 -0.201 C18 C75 10 C75 C17 C17 C 0 1 Y N N 39.374 20.801 -3.715 -3.400 1.291 -0.261 C17 C75 11 C75 C4 C4 C 0 1 Y N N 37.790 18.165 -1.613 0.328 1.704 -0.100 C4 C75 12 C75 O2 O2 O 0 1 Y N N 37.520 18.921 -0.504 1.499 1.043 -0.054 O2 C75 13 C75 C3 C3 C 0 1 Y N N 37.293 16.885 -1.398 0.580 3.047 -0.089 C3 C75 14 C75 C2 C2 C 0 1 Y N N 36.699 16.893 -0.140 1.968 3.204 -0.028 C2 C75 15 C75 C1 C1 C 0 1 Y N N 36.844 18.164 0.411 2.513 1.933 -0.008 C1 C75 16 C75 C6 C6 C 0 1 N N N 36.372 18.633 1.737 3.889 1.621 0.048 C6 C75 17 C75 C7 C7 C 0 1 N N N 36.557 19.886 2.179 4.293 0.318 0.059 C7 C75 18 C75 S1 S1 S 0 1 N N N 37.316 21.116 1.359 3.275 -1.134 0.009 S1 C75 19 C75 C9 C9 C 0 1 N N N 37.146 22.262 2.550 4.636 -2.268 0.061 C9 C75 20 C75 N3 N3 N 0 1 N N N 37.555 23.463 2.515 4.565 -3.571 0.052 N3 C75 21 C75 N2 N2 N 0 1 N N N 36.488 21.699 3.559 5.776 -1.510 0.113 N2 C75 22 C75 C8 C8 C 0 1 N N N 36.158 20.420 3.401 5.662 -0.193 0.108 C8 C75 23 C75 O1 O1 O 0 1 N N N 35.540 19.828 4.282 6.631 0.544 0.146 O1 C75 24 C75 H6 H6 H 0 1 N N N 41.980 21.381 -4.810 -5.753 -1.940 1.577 H6 C75 25 C75 H611 1H61 H 0 0 N N N 41.435 23.160 -3.857 -6.199 -0.217 3.066 H611 C75 26 C75 H612 2H61 H 0 0 N N N 42.329 23.882 -5.238 -4.959 0.703 2.180 H612 C75 27 C75 H613 3H61 H 0 0 N N N 40.541 23.720 -5.310 -6.653 0.736 1.633 H613 C75 28 C75 H15 H15 H 0 1 N N N 39.555 18.283 -5.988 -2.487 -1.960 -0.232 H15 C75 29 C75 H17 H17 H 0 1 N N N 39.609 21.850 -3.607 -4.286 1.908 -0.299 H17 C75 30 C75 H14 H14 H 0 1 N N N 38.518 17.035 -4.112 -0.254 -0.934 -0.135 H14 C75 31 C75 H18 H18 H 0 1 N N N 38.552 20.606 -1.751 -2.064 2.957 -0.193 H18 C75 32 C75 H3 H3 H 0 1 N N N 37.356 16.047 -2.076 -0.154 3.838 -0.122 H3 C75 33 C75 H2 H2 H 0 1 N N N 36.208 16.054 0.331 2.510 4.138 -0.005 H2 C75 34 C75 HA HA H 0 1 N N N 35.855 17.933 2.376 4.622 2.414 0.082 HA C75 35 C75 H3N H3N H 0 1 N N N 37.310 23.914 3.373 3.701 -4.010 0.013 H3N C75 36 C75 H2N H2N H 0 1 N N N 36.255 22.207 4.388 6.649 -1.932 0.148 H2N C75 37 # 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 C75 O4 S2 DOUB N N 1 C75 S2 O3 DOUB N N 2 C75 S2 N6 SING N N 3 C75 N6 C61 SING N N 4 C75 S2 C16 SING N N 5 C75 C16 C15 SING Y N 6 C75 C15 C14 DOUB Y N 7 C75 C14 C13 SING Y N 8 C75 C13 C18 DOUB Y N 9 C75 C16 C17 DOUB Y N 10 C75 C18 C17 SING Y N 11 C75 C13 C4 SING Y N 12 C75 C4 O2 SING Y N 13 C75 C4 C3 DOUB Y N 14 C75 C3 C2 SING Y N 15 C75 O2 C1 SING Y N 16 C75 C2 C1 DOUB Y N 17 C75 C1 C6 SING N N 18 C75 C6 C7 DOUB N N 19 C75 C7 S1 SING N N 20 C75 S1 C9 SING N N 21 C75 C9 N3 DOUB N N 22 C75 C9 N2 SING N N 23 C75 C7 C8 SING N N 24 C75 N2 C8 SING N N 25 C75 C8 O1 DOUB N N 26 C75 N6 H6 SING N N 27 C75 C61 H611 SING N N 28 C75 C61 H612 SING N Z 29 C75 C61 H613 SING N N 30 C75 C15 H15 SING N N 31 C75 C17 H17 SING N N 32 C75 C14 H14 SING N N 33 C75 C18 H18 SING N N 34 C75 C3 H3 SING N N 35 C75 C2 H2 SING N N 36 C75 C6 HA SING N N 37 C75 N3 H3N SING N N 38 C75 N2 H2N SING N N 39 # 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 C75 SMILES ACDLabs 10.04 "O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(cc2)S(=O)(=O)NC)cc3" C75 SMILES_CANONICAL CACTVS 3.341 "CN[S](=O)(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O" C75 SMILES CACTVS 3.341 "CN[S](=O)(=O)c1ccc(cc1)c2oc(cc2)C=C3SC(=N)NC3=O" C75 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3ccc(cc3)S(=O)(=O)NC)/S1" C75 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)NC)S1" C75 InChI InChI 1.03 "InChI=1S/C15H13N3O4S2/c1-17-24(20,21)11-5-2-9(3-6-11)12-7-4-10(22-12)8-13-14(19)18-15(16)23-13/h2-8,17H,1H3,(H2,16,18,19)/b13-8-" C75 InChIKey InChI 1.03 FJJJERLTHDXEPT-JYRVWZFOSA-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 C75 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(5-{(Z)-[(2E)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)-N-methylbenzenesulfonamide" C75 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[5-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-N-methyl-benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site C75 "Create component" 2007-04-27 RCSB C75 "Modify aromatic_flag" 2011-06-04 RCSB C75 "Modify descriptor" 2011-06-04 RCSB #